#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300948.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_4300948
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C39.25 H36 N3 O12.25 P3 Sm'
_chemical_formula_weight  988.97
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  12.113(3)
_cell_length_b  16.666(3)
_cell_length_c  21.747(5)
_cell_angle_alpha  99.656(17)
_cell_angle_beta  96.481(17)
_cell_angle_gamma  107.173(18)
_cell_volume  4073.0(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.613
_diffrn_ambient_temperature  120(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
Sm1 Sm 1.182527(18) 0.757692(12) 0.444095(9) 0.01290(6) Uani 1 1 d . . .
Sm2 Sm 0.790594(18) 0.747653(13) 0.043207(10) 0.01578(7) Uani 1 1 d . . .
P1 P 1.01220(9) 0.63753(7) 0.27829(5) 0.0152(2) Uani 1 1 d . . .
P2 P 1.33940(9) 0.98332(6) 0.43038(5) 0.0122(2) Uani 1 1 d . . .
P3 P 1.17796(9) 0.53988(6) 0.47678(5) 0.0130(2) Uani 1 1 d . . .
P4 P 0.62805(11) 0.54126(8) 0.08973(6) 0.0297(3) Uani 1 1 d . . .
P5 P 0.82165(9) 0.97489(7) 0.02145(5) 0.0150(2) Uani 1 1 d . . .
P6 P 0.92337(9) 0.85488(7) 0.21692(5) 0.0157(2) Uani 1 1 d . . .
O1 O 1.0877(2) 0.68611(17) 0.34092(13) 0.0177(6) Uani 1 1 d . . .
O2 O 1.2690(2) 0.88991(16) 0.41651(13) 0.0156(6) Uani 1 1 d . . .
O3 O 1.1838(2) 0.62422(17) 0.46015(13) 0.0175(6) Uani 1 1 d . . .
O4 O 0.7037(3) 0.62568(18) 0.08052(14) 0.0243(7) Uani 1 1 d . . .
O5 O 0.7953(3) 0.88437(17) 0.03014(14) 0.0208(6) Uani 1 1 d . . .
O6 O 0.8661(2) 0.81725(18) 0.14933(13) 0.0190(6) Uani 1 1 d . . .
O11 O 1.0052(2) 0.80365(17) 0.41555(14) 0.0198(6) Uani 1 1 d . . .
O12 O 0.9747(3) 0.69283(18) 0.45865(14) 0.0208(7) Uani 1 1 d . . .
O13 O 0.8271(3) 0.7182(2) 0.40726(16) 0.0285(7) Uani 1 1 d . . .
O21 O 1.3371(2) 0.72282(19) 0.38506(13) 0.0213(7) Uani 1 1 d . . .
O22 O 1.3955(2) 0.78400(17) 0.48422(13) 0.0184(6) Uani 1 1 d . . .
O23 O 1.5091(3) 0.7302(2) 0.43128(17) 0.0394(9) Uani 1 1 d . . .
O31 O 1.1908(3) 0.7562(2) 0.56205(15) 0.0334(8) Uani 1 1 d . . .
O32 O 1.1904(3) 0.8748(2) 0.53623(14) 0.0280(7) Uani 1 1 d . . .
O33 O 1.1652(3) 0.8567(3) 0.63164(15) 0.0402(9) Uani 1 1 d . . .
O41 O 0.6129(3) 0.77211(19) 0.08381(14) 0.0249(7) Uani 1 1 d . . .
O42 O 0.5867(3) 0.7093(2) -0.01438(14) 0.0281(7) Uani 1 1 d . . .
O43 O 0.4379(3) 0.7243(3) 0.0285(2) 0.0569(12) Uani 1 1 d . . .
O51 O 0.8062(3) 0.7542(2) -0.07181(15) 0.0321(8) Uani 1 1 d . . .
O52 O 0.7895(3) 0.6321(2) -0.04712(15) 0.0341(8) Uani 1 1 d . . .
O53 O 0.8191(5) 0.6492(3) -0.14172(18) 0.0689(15) Uani 1 1 d . . .
O61 O 1.0046(3) 0.7947(2) 0.03674(14) 0.0247(7) Uani 1 1 d . . .
O62 O 0.9514(3) 0.68778(19) 0.08211(16) 0.0291(7) Uani 1 1 d . . .
O63 O 1.1362(3) 0.7563(3) 0.0897(2) 0.0473(10) Uani 1 1 d . . .
N10 N 0.9315(3) 0.7376(2) 0.42638(16) 0.0181(8) Uani 1 1 d . . .
N20 N 1.4167(3) 0.7451(2) 0.43308(17) 0.0203(8) Uani 1 1 d . . .
N30 N 1.1818(3) 0.8300(2) 0.57779(17) 0.0222(8) Uani 1 1 d . . .
N40 N 0.5417(3) 0.7349(2) 0.03255(19) 0.0254(9) Uani 1 1 d . . .
N50 N 0.8048(4) 0.6773(3) -0.08862(18) 0.0352(10) Uani 1 1 d . . .
N60 N 1.0338(3) 0.7464(2) 0.06957(19) 0.0270(9) Uani 1 1 d . . .
C1 C 0.9265(4) 0.6990(3) 0.24765(19) 0.0170(9) Uani 1 1 d . . .
H1A H 0.8869 0.6699 0.2038 0.020 Uiso 1 1 calc R . .
H1B H 0.8653 0.7018 0.2738 0.020 Uiso 1 1 calc R . .
C2 C 1.4480(3) 1.0166(2) 0.50192(18) 0.0148(8) Uani 1 1 d . . .
H2A H 1.4780 1.0802 0.5129 0.018 Uiso 1 1 calc R . .
H2B H 1.4090 0.9970 0.5368 0.018 Uiso 1 1 calc R . .
C3 C 1.0595(3) 0.5051(3) 0.51999(19) 0.0150(8) Uani 1 1 d . . .
H3A H 1.0581 0.4495 0.5309 0.018 Uiso 1 1 calc R . .
H3B H 1.0727 0.5478 0.5599 0.018 Uiso 1 1 calc R . .
C4 C 0.4906(5) 0.5051(3) 0.0334(2) 0.0386(13) Uani 1 1 d . . .
H4A H 0.4408 0.4494 0.0401 0.046 Uiso 1 1 calc R . .
H4B H 0.4482 0.5473 0.0416 0.046 Uiso 1 1 calc R . .
C5 C 0.9453(3) 1.0046(3) -0.01802(19) 0.0168(9) Uani 1 1 d . . .
H5A H 0.9263 0.9677 -0.0610 0.020 Uiso 1 1 calc R . .
H5B H 0.9612 1.0649 -0.0225 0.020 Uiso 1 1 calc R . .
C6 C 1.0041(3) 0.7906(3) 0.24810(19) 0.0165(9) Uani 1 1 d . . .
H6A H 1.0661 0.7873 0.2227 0.020 Uiso 1 1 calc R . .
H6B H 1.0431 0.8194 0.2921 0.020 Uiso 1 1 calc R . .
C1A C 0.9083(4) 0.5380(3) 0.28468(19) 0.0181(9) Uani 1 1 d . . .
C2A C 0.8035(4) 0.5365(3) 0.3060(2) 0.0246(10) Uani 1 1 d . . .
H2AA H 0.7835 0.5878 0.3143 0.029 Uiso 1 1 calc R . .
C3A C 0.7291(4) 0.4608(3) 0.3148(2) 0.0314(11) Uani 1 1 d . . .
H3AA H 0.6578 0.4601 0.3293 0.038 Uiso 1 1 calc R . .
C4A C 0.7568(4) 0.3858(3) 0.3027(2) 0.0300(11) Uani 1 1 d . . .
H4AA H 0.7044 0.3338 0.3086 0.036 Uiso 1 1 calc R . .
C5A C 0.8612(5) 0.3865(3) 0.2820(2) 0.0324(12) Uani 1 1 d . . .
H5AA H 0.8813 0.3352 0.2746 0.039 Uiso 1 1 calc R . .
C6A C 0.9358(4) 0.4620(3) 0.2721(2) 0.0258(10) Uani 1 1 d . . .
H6AA H 1.0062 0.4621 0.2567 0.031 Uiso 1 1 calc R . .
C1B C 1.1012(4) 0.6157(3) 0.2216(2) 0.0212(9) Uani 1 1 d . . .
C2B C 1.0542(5) 0.5550(3) 0.1647(2) 0.0302(11) Uani 1 1 d . . .
H2BA H 0.9723 0.5251 0.1547 0.036 Uiso 1 1 calc R . .
C3B C 1.1269(5) 0.5386(4) 0.1233(2) 0.0429(14) Uani 1 1 d . . .
H3BA H 1.0950 0.4967 0.0850 0.051 Uiso 1 1 calc R . .
C4B C 1.2451(5) 0.5825(5) 0.1369(3) 0.0540(17) Uani 1 1 d . . .
H4BA H 1.2950 0.5701 0.1086 0.065 Uiso 1 1 calc R . .
C5B C 1.2916(5) 0.6449(4) 0.1922(3) 0.0479(15) Uani 1 1 d . . .
H5BA H 1.3727 0.6772 0.2005 0.058 Uiso 1 1 calc R . .
C6B C 1.2207(4) 0.6603(3) 0.2352(2) 0.0316(11) Uani 1 1 d . . .
H6BA H 1.2535 0.7012 0.2739 0.038 Uiso 1 1 calc R . .
C1C C 1.4110(3) 1.0084(3) 0.36483(18) 0.0148(8) Uani 1 1 d . . .
C2C C 1.3654(4) 0.9545(3) 0.3050(2) 0.0217(9) Uani 1 1 d . . .
H2CA H 1.3015 0.9032 0.3003 0.026 Uiso 1 1 calc R . .
C3C C 1.4129(4) 0.9754(3) 0.2524(2) 0.0299(11) Uani 1 1 d . . .
H3CA H 1.3809 0.9389 0.2118 0.036 Uiso 1 1 calc R . .
C4C C 1.5064(4) 1.0493(3) 0.2590(2) 0.0308(11) Uani 1 1 d . . .
H4CA H 1.5387 1.0635 0.2229 0.037 Uiso 1 1 calc R . .
C5C C 1.5534(4) 1.1030(3) 0.3181(2) 0.0286(11) Uani 1 1 d . . .
H5CA H 1.6181 1.1537 0.3224 0.034 Uiso 1 1 calc R . .
C6C C 1.5064(4) 1.0829(3) 0.3707(2) 0.0206(9) Uani 1 1 d . . .
H6CA H 1.5389 1.1198 0.4111 0.025 Uiso 1 1 calc R . .
C1D C 1.2492(4) 1.0515(2) 0.44176(18) 0.0148(8) Uani 1 1 d . . .
C2D C 1.2976(4) 1.1397(3) 0.4507(2) 0.0199(9) Uani 1 1 d . . .
H2DA H 1.3796 1.1650 0.4530 0.024 Uiso 1 1 calc R . .
C3D C 1.2271(4) 1.1912(3) 0.4563(2) 0.0232(10) Uani 1 1 d . . .
H3DA H 1.2609 1.2518 0.4630 0.028 Uiso 1 1 calc R . .
C4D C 1.1076(4) 1.1548(3) 0.4522(2) 0.0216(10) Uani 1 1 d . . .
H4DA H 1.0590 1.1903 0.4545 0.026 Uiso 1 1 calc R . .
C5D C 1.0587(4) 1.0673(3) 0.44484(19) 0.0206(9) Uani 1 1 d . . .
H5DA H 0.9767 1.0426 0.4431 0.025 Uiso 1 1 calc R . .
C6D C 1.1294(4) 1.0152(3) 0.43991(19) 0.0174(9) Uani 1 1 d . . .
H6DA H 1.0960 0.9548 0.4353 0.021 Uiso 1 1 calc R . .
C1E C 1.1597(4) 0.4604(3) 0.40629(19) 0.0167(9) Uani 1 1 d . . .
C2E C 1.1082(4) 0.3732(3) 0.4034(2) 0.0237(10) Uani 1 1 d . . .
H2EA H 1.0768 0.3538 0.4384 0.028 Uiso 1 1 calc R . .
C3E C 1.1032(4) 0.3144(3) 0.3487(2) 0.0298(11) Uani 1 1 d . . .
H3EA H 1.0684 0.2547 0.3464 0.036 Uiso 1 1 calc R . .
C4E C 1.1489(4) 0.3426(3) 0.2972(2) 0.0301(11) Uani 1 1 d . . .
H4EA H 1.1468 0.3019 0.2604 0.036 Uiso 1 1 calc R . .
C5E C 1.1973(4) 0.4297(3) 0.2995(2) 0.0256(10) Uani 1 1 d . . .
H5EA H 1.2266 0.4491 0.2640 0.031 Uiso 1 1 calc R . .
C6E C 1.2026(4) 0.4879(3) 0.3537(2) 0.0206(9) Uani 1 1 d . . .
H6EA H 1.2358 0.5477 0.3554 0.025 Uiso 1 1 calc R . .
C1F C 1.3109(4) 0.5461(3) 0.5260(2) 0.0202(9) Uani 1 1 d . . .
C2F C 1.3373(5) 0.4720(3) 0.5332(2) 0.0356(13) Uani 1 1 d . . .
H2FA H 1.2827 0.4171 0.5138 0.043 Uiso 1 1 calc R . .
C3F C 1.4431(6) 0.4782(5) 0.5687(3) 0.0533(17) Uani 1 1 d . . .
H3FA H 1.4614 0.4277 0.5735 0.064 Uiso 1 1 calc R . .
C4F C 1.5210(5) 0.5574(5) 0.5967(3) 0.0495(17) Uani 1 1 d . . .
H4FA H 1.5942 0.5618 0.6204 0.059 Uiso 1 1 calc R . .
C5F C 1.4942(4) 0.6314(4) 0.5910(2) 0.0428(15) Uani 1 1 d . . .
H5FA H 1.5482 0.6861 0.6115 0.051 Uiso 1 1 calc R . .
C6F C 1.3885(4) 0.6259(3) 0.5553(2) 0.0293(11) Uani 1 1 d . . .
H6FA H 1.3700 0.6765 0.5512 0.035 Uiso 1 1 calc R . .
C1G C 0.7079(5) 0.4654(3) 0.0836(2) 0.0343(12) Uani 1 1 d . . .
C2G C 0.7786(5) 0.4660(3) 0.0372(2) 0.0389(13) Uani 1 1 d . . .
H2GA H 0.7859 0.5076 0.0116 0.047 Uiso 1 1 calc R . .
C3G C 0.8380(6) 0.4071(3) 0.0277(3) 0.0473(15) Uani 1 1 d . . .
H3GA H 0.8844 0.4073 -0.0048 0.057 Uiso 1 1 calc R . .
C4G C 0.8293(6) 0.3474(4) 0.0662(3) 0.0468(15) Uani 1 1 d . . .
H4GA H 0.8691 0.3062 0.0598 0.056 Uiso 1 1 calc R . .
C5G C 0.7634(6) 0.3480(3) 0.1133(2) 0.0448(15) Uani 1 1 d . . .
H5GA H 0.7596 0.3081 0.1401 0.054 Uiso 1 1 calc R . .
C6G C 0.7019(5) 0.4061(3) 0.1224(2) 0.0387(13) Uani 1 1 d . . .
H6GA H 0.6558 0.4054 0.1549 0.046 Uiso 1 1 calc R . .
C1H C 0.5783(4) 0.5508(3) 0.1642(2) 0.0320(12) Uani 1 1 d . . .
C3H C 0.5799(5) 0.6403(4) 0.2633(3) 0.0440(14) Uani 1 1 d . . .
H3HA H 0.6082 0.6949 0.2915 0.053 Uiso 1 1 calc R . .
C4H C 0.5017(6) 0.5717(5) 0.2806(3) 0.0536(17) Uani 1 1 d . . .
H4HA H 0.4756 0.5790 0.3202 0.064 Uiso 1 1 calc R . .
C5H C 0.4634(5) 0.4939(5) 0.2397(3) 0.0532(18) Uani 1 1 d . . .
H5HA H 0.4109 0.4466 0.2516 0.064 Uiso 1 1 calc R . .
C6H C 0.4978(4) 0.4813(4) 0.1816(3) 0.0432(14) Uani 1 1 d . . .
H6HA H 0.4679 0.4266 0.1536 0.052 Uiso 1 1 calc R . .
C1I C 0.8513(4) 1.0485(3) 0.09679(19) 0.0168(9) Uani 1 1 d . . .
C2I C 0.8006(4) 1.0161(3) 0.1461(2) 0.0187(9) Uani 1 1 d . . .
H2IA H 0.7580 0.9567 0.1397 0.022 Uiso 1 1 calc R . .
C3I C 0.8122(4) 1.0700(3) 0.2041(2) 0.0239(10) Uani 1 1 d . . .
H3IA H 0.7775 1.0478 0.2373 0.029 Uiso 1 1 calc R . .
C4I C 0.8750(4) 1.1567(3) 0.2130(2) 0.0298(11) Uani 1 1 d . . .
H4IA H 0.8832 1.1943 0.2525 0.036 Uiso 1 1 calc R . .
C5I C 0.9255(4) 1.1884(3) 0.1646(2) 0.0308(11) Uani 1 1 d . . .
H5IA H 0.9685 1.2478 0.1713 0.037 Uiso 1 1 calc R . .
C6I C 0.9145(4) 1.1352(3) 0.1063(2) 0.0232(10) Uani 1 1 d . . .
H6IA H 0.9498 1.1578 0.0734 0.028 Uiso 1 1 calc R . .
C1J C 0.7013(4) 0.9909(3) -0.02483(18) 0.0166(9) Uani 1 1 d . . .
C2H C 0.6169(4) 0.6299(3) 0.2054(2) 0.0335(12) Uani 1 1 d . . .
H2HA H 0.6693 0.6776 0.1940 0.040 Uiso 1 1 calc R . .
C3J C 0.5014(4) 0.9391(4) -0.0788(2) 0.0346(12) Uani 1 1 d . . .
H3JA H 0.4291 0.8938 -0.0932 0.042 Uiso 1 1 calc R . .
C4J C 0.5118(4) 1.0190(4) -0.0909(2) 0.0346(12) Uani 1 1 d . . .
H4JA H 0.4465 1.0285 -0.1133 0.042 Uiso 1 1 calc R . .
C5J C 0.6158(4) 1.0854(3) -0.0709(2) 0.0293(11) Uani 1 1 d . . .
H5JA H 0.6226 1.1404 -0.0797 0.035 Uiso 1 1 calc R . .
C6J C 0.7102(4) 1.0715(3) -0.0378(2) 0.0213(9) Uani 1 1 d . . .
H6JA H 0.7821 1.1173 -0.0238 0.026 Uiso 1 1 calc R . .
C1K C 0.8155(4) 0.8651(3) 0.2656(2) 0.0188(9) Uani 1 1 d . . .
C2K C 0.8394(4) 0.8809(3) 0.3323(2) 0.0252(10) Uani 1 1 d . . .
H2KA H 0.9150 0.8860 0.3534 0.030 Uiso 1 1 calc R . .
C3K C 0.7535(5) 0.8889(3) 0.3669(2) 0.0312(11) Uani 1 1 d . . .
H3KA H 0.7706 0.8999 0.4118 0.037 Uiso 1 1 calc R . .
C4K C 0.6439(5) 0.8813(3) 0.3376(2) 0.0334(12) Uani 1 1 d . . .
H4KA H 0.5856 0.8876 0.3620 0.040 Uiso 1 1 calc R . .
C5K C 0.6177(4) 0.8641(3) 0.2714(2) 0.0294(11) Uani 1 1 d . . .
H5KA H 0.5412 0.8580 0.2510 0.035 Uiso 1 1 calc R . .
C6K C 0.7027(4) 0.8559(3) 0.2355(2) 0.0218(9) Uani 1 1 d . . .
H6KA H 0.6845 0.8440 0.1906 0.026 Uiso 1 1 calc R . .
C1L C 1.0335(4) 0.9568(3) 0.22530(19) 0.0183(9) Uani 1 1 d . . .
C2L C 1.1079(4) 0.9657(3) 0.1804(2) 0.0244(10) Uani 1 1 d . . .
H2LA H 1.0959 0.9196 0.1455 0.029 Uiso 1 1 calc R . .
C3L C 1.1981(4) 1.0410(3) 0.1865(2) 0.0259(10) Uani 1 1 d . . .
H3LA H 1.2478 1.0473 0.1557 0.031 Uiso 1 1 calc R . .
C4L C 1.2161(4) 1.1076(3) 0.2380(2) 0.0287(11) Uani 1 1 d . . .
H4LA H 1.2793 1.1594 0.2428 0.034 Uiso 1 1 calc R . .
C5L C 1.1429(4) 1.0991(3) 0.2821(2) 0.0301(11) Uani 1 1 d . . .
H5LA H 1.1556 1.1455 0.3169 0.036 Uiso 1 1 calc R . .
C6L C 1.0514(4) 1.0242(3) 0.2766(2) 0.0241(10) Uani 1 1 d . . .
H6LA H 1.0013 1.0188 0.3073 0.029 Uiso 1 1 calc R . .
C2J C 0.5961(4) 0.9240(3) -0.0457(2) 0.0259(10) Uani 1 1 d . . .
H2J H 0.5888 0.8686 -0.0374 0.031 Uiso 1 1 calc R . .
O100 O 0.6339(7) 0.7185(5) -0.1948(4) 0.051(2) Uani 0.50 1 d P . .
C100 C 0.5456(10) 0.7510(6) -0.1794(5) 0.035(2) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sm1 0.01312(11) 0.01094(11) 0.01366(11) 0.00268(8) 0.00055(8) 0.00301(8)
Sm2 0.01770(12) 0.01237(11) 0.01384(11) 0.00218(8) 0.00061(9) 0.00082(8)
P1 0.0166(5) 0.0150(5) 0.0130(5) 0.0006(4) -0.0017(4) 0.0066(4)
P2 0.0116(5) 0.0109(5) 0.0134(5) 0.0035(4) 0.0003(4) 0.0029(4)
P3 0.0131(5) 0.0126(5) 0.0145(5) 0.0044(4) 0.0030(4) 0.0050(4)
P4 0.0306(7) 0.0188(6) 0.0277(7) 0.0115(5) -0.0128(5) -0.0067(5)
P5 0.0151(5) 0.0131(5) 0.0167(5) 0.0043(4) 0.0031(4) 0.0035(4)
P6 0.0179(5) 0.0157(5) 0.0130(5) 0.0023(4) -0.0007(4) 0.0064(4)
O1 0.0153(14) 0.0185(15) 0.0165(15) -0.0005(12) -0.0009(12) 0.0046(12)
O2 0.0150(14) 0.0109(14) 0.0196(15) 0.0037(11) -0.0009(12) 0.0034(11)
O3 0.0154(15) 0.0145(14) 0.0226(16) 0.0061(12) 0.0009(12) 0.0047(12)
O4 0.0253(17) 0.0154(15) 0.0249(17) 0.0080(13) -0.0046(13) -0.0031(13)
O5 0.0213(16) 0.0132(14) 0.0270(17) 0.0056(12) 0.0038(13) 0.0035(12)
O6 0.0203(15) 0.0205(15) 0.0129(14) -0.0006(12) 0.0000(12) 0.0047(13)
O11 0.0180(15) 0.0147(15) 0.0272(16) 0.0066(12) 0.0026(13) 0.0055(12)
O12 0.0223(16) 0.0203(15) 0.0261(16) 0.0110(13) 0.0106(13) 0.0104(13)
O13 0.0125(16) 0.0281(17) 0.040(2) 0.0021(15) 0.0000(14) 0.0040(13)
O21 0.0167(15) 0.0245(16) 0.0194(16) 0.0023(13) -0.0016(13) 0.0048(13)
O22 0.0164(15) 0.0137(14) 0.0218(16) 0.0027(12) -0.0013(12) 0.0020(12)
O23 0.0186(18) 0.053(2) 0.045(2) -0.0015(18) 0.0007(16) 0.0174(17)
O31 0.046(2) 0.0324(19) 0.0232(17) 0.0081(15) 0.0037(15) 0.0138(17)
O32 0.0356(19) 0.0281(17) 0.0216(17) 0.0032(14) 0.0061(14) 0.0127(15)
O33 0.038(2) 0.063(3) 0.0197(18) -0.0007(17) 0.0083(15) 0.0194(19)
O41 0.0224(16) 0.0272(17) 0.0215(16) 0.0038(13) 0.0008(13) 0.0047(14)
O42 0.0279(18) 0.0286(17) 0.0228(17) -0.0032(14) -0.0046(14) 0.0098(14)
O43 0.020(2) 0.064(3) 0.074(3) -0.024(2) -0.0082(19) 0.0206(19)
O51 0.046(2) 0.0269(18) 0.0220(17) 0.0064(14) 0.0078(15) 0.0079(16)
O52 0.054(2) 0.0194(16) 0.0248(18) 0.0019(14) 0.0156(16) 0.0042(16)
O53 0.123(4) 0.045(2) 0.028(2) -0.0037(18) 0.038(2) 0.008(3)
O61 0.0213(16) 0.0296(17) 0.0255(17) 0.0129(14) 0.0095(13) 0.0057(14)
O62 0.0280(18) 0.0212(16) 0.039(2) 0.0106(14) 0.0058(15) 0.0072(14)
O63 0.025(2) 0.051(2) 0.073(3) 0.027(2) 0.0080(19) 0.0138(18)
N10 0.018(2) 0.0150(18) 0.0217(19) 0.0017(15) 0.0050(15) 0.0068(15)
N20 0.0158(19) 0.0161(18) 0.026(2) 0.0041(15) 0.0036(16) 0.0008(15)
N30 0.0108(18) 0.031(2) 0.021(2) -0.0004(17) -0.0001(15) 0.0050(16)
N40 0.023(2) 0.0164(19) 0.034(2) -0.0005(16) -0.0013(18) 0.0068(16)
N50 0.044(3) 0.028(2) 0.021(2) -0.0028(18) 0.0076(19) -0.0038(19)
N60 0.022(2) 0.023(2) 0.036(2) 0.0024(17) 0.0092(18) 0.0065(17)
C1 0.017(2) 0.019(2) 0.016(2) 0.0031(17) 0.0001(17) 0.0080(17)
C2 0.017(2) 0.0129(19) 0.014(2) 0.0025(15) 0.0012(16) 0.0040(16)
C3 0.015(2) 0.015(2) 0.015(2) 0.0029(16) 0.0033(16) 0.0042(16)
C4 0.036(3) 0.032(3) 0.039(3) 0.005(2) 0.006(2) -0.001(2)
C5 0.015(2) 0.018(2) 0.019(2) 0.0056(17) 0.0052(17) 0.0062(17)
C6 0.013(2) 0.020(2) 0.017(2) 0.0050(16) -0.0008(16) 0.0065(17)
C1A 0.019(2) 0.014(2) 0.018(2) 0.0015(16) -0.0062(17) 0.0036(17)
C2A 0.027(2) 0.020(2) 0.028(2) 0.0048(19) 0.008(2) 0.0075(19)
C3A 0.033(3) 0.029(3) 0.030(3) 0.015(2) 0.004(2) 0.002(2)
C4A 0.033(3) 0.022(2) 0.030(3) 0.012(2) 0.002(2) 0.000(2)
C5A 0.041(3) 0.018(2) 0.037(3) 0.005(2) -0.003(2) 0.011(2)
C6A 0.022(2) 0.022(2) 0.033(3) 0.0025(19) -0.002(2) 0.0103(19)
C1B 0.025(2) 0.025(2) 0.017(2) 0.0041(18) 0.0040(18) 0.0132(19)
C2B 0.038(3) 0.030(3) 0.023(2) 0.000(2) 0.006(2) 0.013(2)
C3B 0.054(4) 0.055(4) 0.025(3) 0.000(2) 0.013(3) 0.029(3)
C4B 0.047(4) 0.096(5) 0.034(3) 0.007(3) 0.019(3) 0.045(4)
C5B 0.026(3) 0.088(5) 0.031(3) 0.011(3) 0.008(2) 0.020(3)
C6B 0.022(2) 0.050(3) 0.020(2) 0.004(2) 0.002(2) 0.011(2)
C1C 0.016(2) 0.019(2) 0.012(2) 0.0069(16) -0.0002(16) 0.0092(17)
C2C 0.021(2) 0.027(2) 0.018(2) 0.0030(18) 0.0014(18) 0.0116(19)
C3C 0.034(3) 0.042(3) 0.016(2) 0.005(2) 0.003(2) 0.018(2)
C4C 0.030(3) 0.048(3) 0.024(3) 0.019(2) 0.011(2) 0.019(2)
C5C 0.023(2) 0.037(3) 0.031(3) 0.020(2) 0.008(2) 0.008(2)
C6C 0.021(2) 0.023(2) 0.018(2) 0.0080(18) 0.0002(18) 0.0064(19)
C1D 0.017(2) 0.014(2) 0.013(2) 0.0023(16) -0.0003(16) 0.0072(17)
C2D 0.015(2) 0.018(2) 0.025(2) 0.0052(18) -0.0013(18) 0.0044(17)
C3D 0.025(2) 0.014(2) 0.030(2) 0.0013(18) 0.0017(19) 0.0068(18)
C4D 0.025(2) 0.024(2) 0.018(2) 0.0007(18) 0.0008(18) 0.015(2)
C5D 0.018(2) 0.026(2) 0.018(2) 0.0032(18) 0.0034(18) 0.0093(19)
C6D 0.017(2) 0.017(2) 0.018(2) 0.0028(17) 0.0035(17) 0.0052(17)
C1E 0.016(2) 0.020(2) 0.017(2) 0.0054(17) 0.0023(17) 0.0103(18)
C2E 0.026(2) 0.019(2) 0.028(2) 0.0062(19) 0.006(2) 0.0093(19)
C3E 0.035(3) 0.021(2) 0.034(3) -0.001(2) 0.002(2) 0.014(2)
C4E 0.030(3) 0.041(3) 0.021(2) -0.007(2) -0.002(2) 0.024(2)
C5E 0.019(2) 0.045(3) 0.017(2) 0.005(2) 0.0053(18) 0.016(2)
C6E 0.016(2) 0.028(2) 0.022(2) 0.0089(18) 0.0034(18) 0.0093(19)
C1F 0.016(2) 0.034(3) 0.018(2) 0.0104(19) 0.0046(17) 0.0143(19)
C2F 0.049(3) 0.042(3) 0.026(3) 0.004(2) -0.001(2) 0.034(3)
C3F 0.064(4) 0.079(5) 0.037(3) 0.008(3) -0.001(3) 0.058(4)
C4F 0.030(3) 0.104(6) 0.030(3) 0.026(3) 0.005(2) 0.039(4)
C5F 0.018(3) 0.067(4) 0.032(3) 0.023(3) -0.004(2) -0.007(3)
C6F 0.018(2) 0.036(3) 0.032(3) 0.020(2) -0.001(2) 0.000(2)
C1G 0.050(3) 0.014(2) 0.025(3) 0.0023(19) -0.009(2) -0.002(2)
C2G 0.066(4) 0.021(3) 0.026(3) 0.004(2) 0.001(3) 0.011(3)
C3G 0.070(4) 0.034(3) 0.031(3) 0.001(2) 0.003(3) 0.012(3)
C4G 0.067(4) 0.032(3) 0.039(3) 0.004(2) -0.003(3) 0.018(3)
C5G 0.078(4) 0.026(3) 0.028(3) 0.011(2) -0.003(3) 0.014(3)
C6G 0.059(4) 0.027(3) 0.026(3) 0.011(2) -0.003(2) 0.008(3)
C1H 0.018(2) 0.038(3) 0.043(3) 0.027(2) -0.003(2) 0.006(2)
C3H 0.044(3) 0.057(4) 0.048(3) 0.028(3) 0.015(3) 0.030(3)
C4H 0.060(4) 0.071(5) 0.055(4) 0.036(4) 0.027(3) 0.039(4)
C5H 0.038(3) 0.082(5) 0.067(4) 0.056(4) 0.032(3) 0.030(3)
C6H 0.026(3) 0.038(3) 0.067(4) 0.028(3) -0.004(3) 0.008(2)
C1I 0.017(2) 0.020(2) 0.016(2) 0.0045(17) 0.0007(17) 0.0082(17)
C2I 0.017(2) 0.019(2) 0.022(2) 0.0052(17) 0.0005(18) 0.0089(18)
C3I 0.027(2) 0.030(3) 0.020(2) 0.0090(19) 0.0045(19) 0.016(2)
C4I 0.041(3) 0.027(3) 0.021(2) -0.0017(19) -0.002(2) 0.016(2)
C5I 0.037(3) 0.017(2) 0.030(3) -0.0010(19) -0.002(2) 0.003(2)
C6I 0.022(2) 0.023(2) 0.022(2) 0.0037(18) 0.0024(19) 0.0038(19)
C1J 0.016(2) 0.024(2) 0.012(2) 0.0038(17) 0.0044(16) 0.0090(18)
C2H 0.022(2) 0.037(3) 0.042(3) 0.020(2) -0.001(2) 0.007(2)
C3J 0.017(2) 0.054(3) 0.024(3) 0.005(2) -0.001(2) 0.002(2)
C4J 0.026(3) 0.065(4) 0.021(2) 0.008(2) 0.002(2) 0.027(3)
C5J 0.034(3) 0.039(3) 0.025(2) 0.010(2) 0.008(2) 0.025(2)
C6J 0.023(2) 0.023(2) 0.020(2) 0.0034(18) 0.0041(18) 0.0095(19)
C1K 0.022(2) 0.016(2) 0.019(2) 0.0043(17) 0.0038(18) 0.0070(18)
C2K 0.031(3) 0.027(2) 0.020(2) 0.0057(19) 0.001(2) 0.014(2)
C3K 0.043(3) 0.034(3) 0.020(2) 0.006(2) 0.011(2) 0.015(2)
C4K 0.037(3) 0.036(3) 0.035(3) 0.009(2) 0.020(2) 0.019(2)
C5K 0.025(3) 0.033(3) 0.034(3) 0.009(2) 0.009(2) 0.014(2)
C6K 0.023(2) 0.019(2) 0.024(2) 0.0076(18) 0.0040(19) 0.0068(19)
C1L 0.022(2) 0.016(2) 0.017(2) 0.0067(17) -0.0041(18) 0.0082(18)
C2L 0.029(3) 0.022(2) 0.016(2) -0.0001(18) -0.0016(19) 0.002(2)
C3L 0.024(2) 0.029(3) 0.021(2) 0.0062(19) 0.0041(19) 0.002(2)
C4L 0.025(2) 0.021(2) 0.033(3) 0.004(2) -0.003(2) 0.000(2)
C5L 0.034(3) 0.019(2) 0.033(3) -0.004(2) -0.002(2) 0.008(2)
C6L 0.026(2) 0.022(2) 0.024(2) 0.0020(18) 0.0022(19) 0.0083(19)
C2J 0.023(2) 0.031(3) 0.020(2) 0.0078(19) 0.0024(19) 0.004(2)
O100 0.054(5) 0.028(4) 0.070(6) 0.030(4) 0.011(4) 0.003(4)
C100 0.048(7) 0.028(5) 0.036(6) 0.018(4) 0.022(5) 0.014(5)
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
Sm1 O3 2.313(3) . ?
Sm1 O1 2.343(3) . ?
Sm1 O2 2.353(3) . ?
Sm1 O12 2.509(3) . ?
Sm1 O22 2.511(3) . ?
Sm1 O32 2.524(3) . ?
Sm1 O11 2.532(3) . ?
Sm1 O21 2.535(3) . ?
Sm1 O31 2.561(3) . ?
Sm1 N10 2.932(4) . ?
Sm1 N20 2.939(4) . ?
Sm1 N30 2.957(4) . ?
Sm2 O4 2.320(3) . ?
Sm2 O5 2.328(3) . ?
Sm2 O6 2.347(3) . ?
Sm2 O42 2.485(3) . ?
Sm2 O61 2.504(3) . ?
Sm2 O52 2.505(3) . ?
Sm2 O41 2.531(3) . ?
Sm2 O51 2.548(3) . ?
Sm2 O62 2.562(3) . ?
Sm2 N40 2.939(4) . ?
Sm2 N60 2.944(4) . ?
Sm2 N50 2.954(4) . ?
P1 O1 1.503(3) . ?
P1 C1B 1.788(4) . ?
P1 C1A 1.800(4) . ?
P1 C1 1.809(4) . ?
P2 O2 1.497(3) . ?
P2 C1C 1.796(4) . ?
P2 C1D 1.802(4) . ?
P2 C2 1.810(4) . ?
P3 O3 1.493(3) . ?
P3 C1F 1.795(4) . ?
P3 C1E 1.795(4) . ?
P3 C3 1.810(4) . ?
P4 O4 1.494(3) . ?
P4 C1H 1.789(5) . ?
P4 C1G 1.801(6) . ?
P4 C4 1.826(5) . ?
P5 O5 1.496(3) . ?
P5 C1J 1.788(4) . ?
P5 C5 1.794(4) . ?
P5 C1I 1.803(4) . ?
P6 O6 1.496(3) . ?
P6 C1L 1.790(4) . ?
P6 C1K 1.800(4) . ?
P6 C6 1.810(4) . ?
O11 N10 1.272(4) . ?
O12 N10 1.283(4) . ?
O13 N10 1.213(5) . ?
O21 N20 1.261(4) . ?
O22 N20 1.282(4) . ?
O23 N20 1.219(5) . ?
O31 N30 1.260(5) . ?
O32 N30 1.260(5) . ?
O33 N30 1.241(5) . ?
O41 N40 1.267(5) . ?
O42 N40 1.280(5) . ?
O43 N40 1.208(5) . ?
O51 N50 1.268(5) . ?
O52 N50 1.264(5) . ?
O53 N50 1.222(5) . ?
O61 N60 1.260(5) . ?
O62 N60 1.265(5) . ?
O63 N60 1.221(5) . ?
C1 C6 1.535(6) . ?
C2 C2 1.524(8) 2_876 ?
C3 C3 1.544(8) 2_766 ?
C4 C4 1.487(10) 2_665 ?
C5 C5 1.523(8) 2_775 ?
C1A C6A 1.394(6) . ?
C1A C2A 1.395(6) . ?
C2A C3A 1.375(6) . ?
C3A C4A 1.378(7) . ?
C4A C5A 1.387(7) . ?
C5A C6A 1.382(7) . ?
C1B C6B 1.388(6) . ?
C1B C2B 1.400(6) . ?
C2B C3B 1.379(7) . ?
C3B C4B 1.373(8) . ?
C4B C5B 1.387(8) . ?
C5B C6B 1.382(7) . ?
C1C C6C 1.399(6) . ?
C1C C2C 1.400(6) . ?
C2C C3C 1.387(6) . ?
C3C C4C 1.378(7) . ?
C4C C5C 1.387(7) . ?
C5C C6C 1.381(6) . ?
C1D C2D 1.383(6) . ?
C1D C6D 1.390(6) . ?
C2D C3D 1.378(6) . ?
C3D C4D 1.381(6) . ?
C4D C5D 1.375(6) . ?
C5D C6D 1.389(6) . ?
C1E C2E 1.390(6) . ?
C1E C6E 1.400(6) . ?
C2E C3E 1.392(6) . ?
C3E C4E 1.393(7) . ?
C4E C5E 1.386(7) . ?
C5E C6E 1.378(6) . ?
C1F C6F 1.379(7) . ?
C1F C2F 1.393(6) . ?
C2F C3F 1.386(8) . ?
C3F C4F 1.368(9) . ?
C4F C5F 1.386(9) . ?
C5F C6F 1.389(7) . ?
C1G C6G 1.394(7) . ?
C1G C2G 1.395(8) . ?
C2G C3G 1.381(8) . ?
C3G C4G 1.394(8) . ?
C4G C5G 1.367(8) . ?
C5G C6G 1.388(8) . ?
C1H C2H 1.381(7) . ?
C1H C6H 1.414(7) . ?
C3H C2H 1.384(7) . ?
C3H C4H 1.389(8) . ?
C4H C5H 1.363(9) . ?
C5H C6H 1.375(8) . ?
C1I C6I 1.388(6) . ?
C1I C2I 1.401(6) . ?
C2I C3I 1.387(6) . ?
C3I C4I 1.389(7) . ?
C4I C5I 1.378(7) . ?
C5I C6I 1.389(6) . ?
C1J C2J 1.390(6) . ?
C1J C6J 1.394(6) . ?
C3J C4J 1.371(8) . ?
C3J C2J 1.395(7) . ?
C4J C5J 1.376(7) . ?
C5J C6J 1.380(6) . ?
C1K C6K 1.401(6) . ?
C1K C2K 1.409(6) . ?
C2K C3K 1.375(7) . ?
C3K C4K 1.366(7) . ?
C4K C5K 1.399(7) . ?
C5K C6K 1.384(6) . ?
C1L C6L 1.391(6) . ?
C1L C2L 1.398(6) . ?
C2L C3L 1.373(6) . ?
C3L C4L 1.385(6) . ?
C4L C5L 1.374(7) . ?
C5L C6L 1.380(6) . ?
O100 C100 1.382(13) . ?