#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051250.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_7051250
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum   'C86 H105 B Na O13'
_chemical_formula_weight  1380.50
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  16.500(1)
_cell_length_b  28.983(3)
_cell_length_c  17.292(2)
_cell_angle_alpha  90.00
_cell_angle_beta  109.52(1)
_cell_angle_gamma  90.00
_cell_volume  7794.1(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.176
_diffrn_ambient_temperature  203(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.66402(10) 0.63179(5) 0.74723(10) 0.0398(4) Uani 1 d . . .
O1 O 0.61754(17) 0.55503(9) 0.69359(16) 0.0358(7) Uani 1 d . . .
O2 O 0.61174(17) 0.64937(9) 0.60179(16) 0.0350(7) Uani 1 d . . .
O3 O 0.77972(17) 0.68232(9) 0.74497(16) 0.0342(7) Uani 1 d . . .
O4 O 0.78375(17) 0.58766(9) 0.83438(16) 0.0351(7) Uani 1 d . . .
O5 O 0.58263(19) 0.59056(11) 0.82258(19) 0.0486(9) Uani 1 d . . .
O6 O 0.4963(2) 0.64663(11) 0.6803(2) 0.0572(10) Uani 1 d . . .
O7 O 0.6313(2) 0.71636(12) 0.7501(2) 0.0658(11) Uani 1 d . . .
O8 O 0.7209(2) 0.65767(11) 0.8982(2) 0.0553(9) Uani 1 d . . .
O9 O 0.44854(18) 0.56189(10) 0.77261(18) 0.0450(8) Uani 1 d . . .
O10 O 0.4397(2) 0.71351(11) 0.62243(19) 0.0541(9) Uani 1 d . . .
O11 O 0.7011(2) 0.76957(13) 0.8422(2) 0.0836(13) Uani 1 d D . .
O12 O 0.7351(2) 0.61690(12) 1.01129(19) 0.0643(10) Uani 1 d . . .
C1 C 0.8381(3) 0.51634(14) 0.8017(2) 0.0327(11) Uani 1 d . . .
C2 C 0.7516(3) 0.49283(14) 0.7814(2) 0.0379(11) Uani 1 d . . .
H2A H 0.7595 0.4615 0.8040 0.045 Uiso 1 calc R . .
H2B H 0.7155 0.5099 0.8064 0.045 Uiso 1 calc R . .
C3 C 0.7075(3) 0.49072(14) 0.6894(3) 0.0343(11) Uani 1 d . . .
C4 C 0.7322(3) 0.45863(15) 0.6443(3) 0.0407(12) Uani 1 d . . .
H4 H 0.7706 0.4354 0.6722 0.049 Uiso 1 calc R . .
C5 C 0.7037(3) 0.45858(15) 0.5598(3) 0.0420(12) Uani 1 d . . .
C6 C 0.6468(3) 0.49309(15) 0.5202(3) 0.0407(12) Uani 1 d . . .
H6 H 0.6277 0.4944 0.4626 0.049 Uiso 1 calc R . .
C7 C 0.6173(3) 0.52580(15) 0.5632(3) 0.0359(11) Uani 1 d . . .
C8 C 0.5599(3) 0.56463(15) 0.5163(3) 0.0416(12) Uani 1 d . . .
H8A H 0.5157 0.5520 0.4678 0.050 Uiso 1 calc R . .
H8B H 0.5309 0.5791 0.5512 0.050 Uiso 1 calc R . .
C9 C 0.6119(3) 0.60044(15) 0.4901(3) 0.0358(11) Uani 1 d . . .
C10 C 0.6346(3) 0.59403(16) 0.4213(3) 0.0441(12) Uani 1 d . . .
H10 H 0.6142 0.5677 0.3890 0.053 Uiso 1 calc R . .
C11 C 0.6860(3) 0.62446(16) 0.3974(3) 0.0407(12) Uani 1 d . . .
C12 C 0.7181(3) 0.66169(16) 0.4495(3) 0.0410(12) Uani 1 d . . .
H12 H 0.7549 0.6825 0.4360 0.049 Uiso 1 calc R . .
C13 C 0.6986(3) 0.66955(14) 0.5196(3) 0.0338(11) Uani 1 d . . .
C14 C 0.7422(3) 0.70833(14) 0.5767(3) 0.0360(11) Uani 1 d . . .
H14A H 0.7478 0.7352 0.5445 0.043 Uiso 1 calc R . .
H14B H 0.7071 0.7172 0.6102 0.043 Uiso 1 calc R . .
C15 C 0.8301(3) 0.69333(14) 0.6319(3) 0.0339(11) Uani 1 d . . .
C16 C 0.8981(3) 0.69312(14) 0.6026(3) 0.0374(11) Uani 1 d . . .
H16 H 0.8891 0.7040 0.5492 0.045 Uiso 1 calc R . .
C17 C 0.9795(3) 0.67753(14) 0.6488(3) 0.0381(11) Uani 1 d . . .
C18 C 0.9901(3) 0.66068(14) 0.7263(3) 0.0392(11) Uani 1 d . . .
H18 H 1.0443 0.6493 0.7582 0.047 Uiso 1 calc R . .
C19 C 0.9239(3) 0.65991(14) 0.7588(3) 0.0362(11) Uani 1 d . . .
C20 C 0.9365(3) 0.63701(14) 0.8409(2) 0.0383(11) Uani 1 d . . .
H20A H 0.8941 0.6489 0.8642 0.046 Uiso 1 calc R . .
H20B H 0.9940 0.6442 0.8791 0.046 Uiso 1 calc R . .
C21 C 0.9263(3) 0.58513(15) 0.8298(2) 0.0351(11) Uani 1 d . . .
C22 C 0.9935(3) 0.55924(16) 0.8213(3) 0.0403(12) Uani 1 d . . .
H22 H 1.0461 0.5740 0.8281 0.048 Uiso 1 calc R . .
C23 C 0.9866(3) 0.51252(15) 0.8033(3) 0.0393(12) Uani 1 d . . .
C24 C 0.9084(3) 0.49216(14) 0.7945(2) 0.0366(11) Uani 1 d . . .
H24 H 0.9021 0.4604 0.7829 0.044 Uiso 1 calc R . .
C25 C 0.6476(3) 0.52372(14) 0.6485(3) 0.0309(10) Uani 1 d . . .
C26 C 0.6416(3) 0.63959(15) 0.5368(2) 0.0341(11) Uani 1 d . . .
C27 C 0.8452(3) 0.67829(14) 0.7108(3) 0.0336(11) Uani 1 d . . .
C28 C 0.8506(3) 0.56251(15) 0.8213(2) 0.0347(11) Uani 1 d . . .
C29 C 0.5446(3) 0.53739(15) 0.7102(3) 0.0417(12) Uani 1 d . . .
H29A H 0.5550 0.5054 0.7292 0.050 Uiso 1 calc R . .
H29B H 0.4941 0.5380 0.6602 0.050 Uiso 1 calc R . .
C30 C 0.5285(3) 0.56665(16) 0.7750(3) 0.0389(12) Uani 1 d . . .
C31 C 0.4226(3) 0.58907(19) 0.8309(3) 0.0577(15) Uani 1 d . . .
H31A H 0.4479 0.6200 0.8361 0.069 Uiso 1 calc R . .
H31B H 0.4423 0.5743 0.8850 0.069 Uiso 1 calc R . .
C32 C 0.3283(3) 0.5921(2) 0.8003(3) 0.0764(18) Uani 1 d . . .
H32A H 0.3092 0.6103 0.8380 0.115 Uiso 1 calc R . .
H32B H 0.3039 0.5614 0.7959 0.115 Uiso 1 calc R . .
H32C H 0.3094 0.6067 0.7467 0.115 Uiso 1 calc R . .
C33 C 0.5418(3) 0.68078(15) 0.5761(3) 0.0433(12) Uani 1 d . . .
H33A H 0.5046 0.6732 0.5203 0.052 Uiso 1 calc R . .
H33B H 0.5633 0.7123 0.5760 0.052 Uiso 1 calc R . .
C34 C 0.4921(3) 0.67763(17) 0.6335(3) 0.0434(12) Uani 1 d . . .
C35 C 0.3862(3) 0.71512(19) 0.6741(3) 0.0684(16) Uani 1 d . . .
H35A H 0.4222 0.7154 0.7321 0.082 Uiso 1 calc R . .
H35B H 0.3486 0.6880 0.6641 0.082 Uiso 1 calc R . .
C36 C 0.3347(4) 0.7573(2) 0.6535(4) 0.123(3) Uani 1 d . . .
H36A H 0.2982 0.7594 0.6872 0.184 Uiso 1 calc R . .
H36B H 0.2993 0.7566 0.5961 0.184 Uiso 1 calc R . .
H36C H 0.3726 0.7839 0.6637 0.184 Uiso 1 calc R . .
C37 C 0.7833(3) 0.72487(15) 0.7869(3) 0.0456(13) Uani 1 d . . .
H37A H 0.8020 0.7496 0.7581 0.055 Uiso 1 calc R . .
H37B H 0.8245 0.7227 0.8427 0.055 Uiso 1 calc R . .
C38 C 0.6968(4) 0.73507(17) 0.7896(3) 0.0517(14) Uani 1 d . . .
C39 C 0.6216(7) 0.7735(5) 0.8737(7) 0.121(6) Uani 0.75(2) d PD A 1
H39A H 0.5908 0.7443 0.8706 0.145 Uiso 0.75(2) calc PR A 1
H39B H 0.6368 0.7866 0.9290 0.145 Uiso 0.75(2) calc PR A 1
C40 C 0.5772(9) 0.8053(5) 0.8108(7) 0.145(6) Uani 0.75(2) d PD A 1
H40A H 0.5219 0.8128 0.8159 0.217 Uiso 0.75(2) calc PR A 1
H40B H 0.5685 0.7915 0.7575 0.217 Uiso 0.75(2) calc PR A 1
H40C H 0.6110 0.8333 0.8162 0.217 Uiso 0.75(2) calc PR A 1
C39B C 0.6154(12) 0.7878(9) 0.8332(17) 0.038(9) Uiso 0.25(2) d PD A 2
C40B C 0.566(2) 0.7605(8) 0.8740(16) 0.060(9) Uiso 0.25(2) d PD A 2
C41 C 0.7842(3) 0.58286(16) 0.9159(3) 0.0456(12) Uani 1 d . . .
H41A H 0.8435 0.5801 0.9534 0.055 Uiso 1 calc R . .
H41B H 0.7531 0.5548 0.9208 0.055 Uiso 1 calc R . .
C42 C 0.7427(3) 0.62355(19) 0.9385(3) 0.0448(13) Uani 1 d . . .
C43 C 0.6921(4) 0.65235(19) 1.0423(3) 0.0707(17) Uani 1 d . . .
H43A H 0.6992 0.6823 1.0188 0.085 Uiso 1 calc R . .
H43B H 0.7184 0.6544 1.1020 0.085 Uiso 1 calc R . .
C44 C 0.6013(4) 0.6419(2) 1.0210(4) 0.101(2) Uani 1 d . . .
H44A H 0.5735 0.6660 1.0421 0.152 Uiso 1 calc R . .
H44B H 0.5944 0.6126 1.0449 0.152 Uiso 1 calc R . .
H44C H 0.5753 0.6403 0.9618 0.152 Uiso 1 calc R . .
C45 C 0.7354(3) 0.42192(18) 0.5116(3) 0.0559(14) Uani 1 d . . .
C46 C 0.6981(5) 0.3749(2) 0.5245(5) 0.095(3) Uani 0.844(9) d P B 1
H46A H 0.7134 0.3688 0.5828 0.142 Uiso 0.844(9) calc PR B 1
H46B H 0.7216 0.3508 0.4992 0.142 Uiso 0.844(9) calc PR B 1
H46C H 0.6360 0.3754 0.4995 0.142 Uiso 0.844(9) calc PR B 1
C47 C 0.8325(4) 0.4176(3) 0.5482(4) 0.076(3) Uani 0.844(9) d P B 1
H47A H 0.8484 0.4104 0.6062 0.115 Uiso 0.844(9) calc PR B 1
H47B H 0.8589 0.4465 0.5415 0.115 Uiso 0.844(9) calc PR B 1
H47C H 0.8520 0.3932 0.5205 0.115 Uiso 0.844(9) calc PR B 1
C48 C 0.7108(6) 0.4326(3) 0.4231(4) 0.113(4) Uani 0.844(9) d P B 1
H48A H 0.6489 0.4360 0.4000 0.169 Uiso 0.844(9) calc PR B 1
H48B H 0.7291 0.4076 0.3953 0.169 Uiso 0.844(9) calc PR B 1
H48C H 0.7384 0.4610 0.4158 0.169 Uiso 0.844(9) calc PR B 1
C46B C 0.794(3) 0.3876(13) 0.565(2) 0.060(12) Uiso 0.156(9) d P B 2
C47B C 0.776(3) 0.4506(15) 0.453(3) 0.086(15) Uiso 0.156(9) d P B 2
C48B C 0.651(2) 0.3951(11) 0.454(2) 0.042(10) Uiso 0.156(9) d P B 2
C49 C 0.7040(3) 0.61907(19) 0.3171(3) 0.0539(14) Uani 1 d . . .
C50 C 0.7968(4) 0.6306(2) 0.3286(4) 0.110(3) Uani 1 d . . .
H50A H 0.8099 0.6613 0.3516 0.165 Uiso 1 calc R . .
H50B H 0.8056 0.6295 0.2759 0.165 Uiso 1 calc R . .
H50C H 0.8343 0.6084 0.3655 0.165 Uiso 1 calc R . .
C51 C 0.6876(5) 0.5716(2) 0.2827(4) 0.129(3) Uani 1 d . . .
H51A H 0.6285 0.5631 0.2746 0.194 Uiso 1 calc R . .
H51B H 0.7261 0.5501 0.3205 0.194 Uiso 1 calc R . .
H51C H 0.6976 0.5707 0.2305 0.194 Uiso 1 calc R . .
C52 C 0.6491(4) 0.6540(3) 0.2576(3) 0.138(3) Uani 1 d . . .
H52A H 0.6607 0.6846 0.2815 0.207 Uiso 1 calc R . .
H52B H 0.5888 0.6466 0.2459 0.207 Uiso 1 calc R . .
H52C H 0.6624 0.6532 0.2070 0.207 Uiso 1 calc R . .
C53 C 1.0528(3) 0.68166(17) 0.6142(3) 0.0468(13) Uani 1 d . . .
C54 C 1.1305(3) 0.65312(18) 0.6622(3) 0.0674(16) Uani 1 d . . .
H54A H 1.1755 0.6567 0.6381 0.101 Uiso 1 calc R . .
H54B H 1.1143 0.6209 0.6605 0.101 Uiso 1 calc R . .
H54C H 1.1516 0.6636 0.7187 0.101 Uiso 1 calc R . .
C55 C 1.0793(3) 0.73219(18) 0.6177(4) 0.0783(18) Uani 1 d . . .
H55A H 1.1260 0.7355 0.5958 0.117 Uiso 1 calc R . .
H55B H 1.0981 0.7427 0.6742 0.117 Uiso 1 calc R . .
H55C H 1.0306 0.7505 0.5853 0.117 Uiso 1 calc R . .
C56 C 1.0244(3) 0.6653(2) 0.5254(3) 0.0741(18) Uani 1 d . . .
H56A H 1.0718 0.6682 0.5045 0.111 Uiso 1 calc R . .
H56B H 0.9765 0.6840 0.4925 0.111 Uiso 1 calc R . .
H56C H 1.0066 0.6333 0.5227 0.111 Uiso 1 calc R . .
C57 C 1.0636(3) 0.48513(17) 0.8010(3) 0.0512(13) Uani 1 d . . .
C58 C 1.1168(3) 0.47157(18) 0.8887(3) 0.0753(18) Uani 1 d . . .
H58A H 1.1662 0.4536 0.8881 0.113 Uiso 1 calc R . .
H58B H 1.0818 0.4533 0.9124 0.113 Uiso 1 calc R . .
H58C H 1.1363 0.4992 0.9213 0.113 Uiso 1 calc R . .
C59 C 1.1210(3) 0.51287(19) 0.7659(3) 0.0756(18) Uani 1 d . . .
H59A H 1.1694 0.4941 0.7654 0.113 Uiso 1 calc R . .
H59B H 1.1418 0.5400 0.7996 0.113 Uiso 1 calc R . .
H59C H 1.0885 0.5223 0.7104 0.113 Uiso 1 calc R . .
C60 C 1.0358(3) 0.44080(18) 0.7515(4) 0.090(2) Uani 1 d . . .
H60A H 1.0863 0.4237 0.7514 0.136 Uiso 1 calc R . .
H60B H 1.0013 0.4484 0.6956 0.136 Uiso 1 calc R . .
H60C H 1.0022 0.4221 0.7761 0.136 Uiso 1 calc R . .
B1 B 0.2936(4) 0.63514(19) 1.0816(3) 0.0466(15) Uani 1 d . . .
C61 C 0.3348(3) 0.58621(16) 1.0672(3) 0.0482(13) Uani 1 d . . .
C62 C 0.4133(3) 0.56863(18) 1.1195(3) 0.0609(15) Uani 1 d . . .
H62 H 0.4424 0.5849 1.1679 0.073 Uiso 1 calc R . .
C63 C 0.4494(4) 0.5286(2) 1.1031(4) 0.0763(18) Uani 1 d . . .
H63 H 0.5021 0.5182 1.1401 0.092 Uiso 1 calc R . .
C64 C 0.4093(4) 0.50377(19) 1.0332(4) 0.0712(17) Uani 1 d . . .
H64 H 0.4333 0.4761 1.0226 0.085 Uiso 1 calc R . .
C65 C 0.3335(4) 0.52005(19) 0.9791(4) 0.0690(16) Uani 1 d . . .
H65 H 0.3054 0.5037 0.9305 0.083 Uiso 1 calc R . .
C66 C 0.2987(3) 0.56031(18) 0.9960(3) 0.0590(14) Uani 1 d . . .
H66 H 0.2474 0.5710 0.9572 0.071 Uiso 1 calc R . .
C67 C 0.2939(3) 0.66785(16) 1.0034(3) 0.0478(13) Uani 1 d . . .
C68 C 0.3693(3) 0.67611(17) 0.9880(3) 0.0569(14) Uani 1 d . . .
H68 H 0.4202 0.6627 1.0229 0.068 Uiso 1 calc R . .
C69 C 0.3736(4) 0.7033(2) 0.9233(4) 0.0723(17) Uani 1 d . . .
H69 H 0.4269 0.7083 0.9159 0.087 Uiso 1 calc R . .
C70 C 0.3007(5) 0.7227(2) 0.8704(4) 0.081(2) Uani 1 d . . .
H70 H 0.3030 0.7413 0.8266 0.098 Uiso 1 calc R . .
C71 C 0.2245(5) 0.71468(19) 0.8825(3) 0.0751(18) Uani 1 d . . .
H71 H 0.1737 0.7276 0.8465 0.090 Uiso 1 calc R . .
C72 C 0.2211(4) 0.68762(17) 0.9475(3) 0.0598(15) Uani 1 d . . .
H72 H 0.1674 0.6825 0.9539 0.072 Uiso 1 calc R . .
C73 C 0.1958(3) 0.63079(17) 1.0813(3) 0.0480(13) Uani 1 d . . .
C74 C 0.1406(3) 0.59338(17) 1.0547(3) 0.0494(13) Uani 1 d . . .
H74 H 0.1628 0.5663 1.0395 0.059 Uiso 1 calc R . .
C75 C 0.0551(3) 0.59378(19) 1.0495(3) 0.0568(14) Uani 1 d . . .
H75 H 0.0210 0.5674 1.0309 0.068 Uiso 1 calc R . .
C76 C 0.0200(3) 0.6322(2) 1.0710(3) 0.0666(16) Uani 1 d . . .
H76 H -0.0383 0.6328 1.0667 0.080 Uiso 1 calc R . .
C77 C 0.0719(4) 0.6701(2) 1.0994(3) 0.0736(17) Uani 1 d . . .
H77 H 0.0493 0.6968 1.1154 0.088 Uiso 1 calc R . .
C78 C 0.1565(4) 0.66881(18) 1.1041(3) 0.0660(16) Uani 1 d . . .
H78 H 0.1903 0.6951 1.1240 0.079 Uiso 1 calc R . .
C79 C 0.3529(3) 0.65707(17) 1.1694(3) 0.0481(13) Uani 1 d . . .
C80 C 0.4047(3) 0.69557(15) 1.1792(3) 0.0451(12) Uani 1 d . . .
H80 H 0.4047 0.7121 1.1324 0.054 Uiso 1 calc R . .
C81 C 0.4568(3) 0.71058(16) 1.2561(3) 0.0502(13) Uani 1 d . . .
H81 H 0.4909 0.7371 1.2603 0.060 Uiso 1 calc R . .
C82 C 0.4595(3) 0.68783(19) 1.3248(3) 0.0610(15) Uani 1 d . . .
H82 H 0.4959 0.6978 1.3764 0.073 Uiso 1 calc R . .
C83 C 0.4079(4) 0.6498(2) 1.3178(4) 0.0818(19) Uani 1 d . . .
H83 H 0.4084 0.6336 1.3651 0.098 Uiso 1 calc R . .
C84 C 0.3551(4) 0.63525(19) 1.2413(3) 0.0811(19) Uani 1 d . . .
H84 H 0.3194 0.6095 1.2380 0.097 Uiso 1 calc R . .
O85 O 0.8620(8) 0.5622(4) 0.5796(10) 0.284(6) Uani 1 d D . .
C86A C 0.897(2) 0.5444(9) 0.5147(16) 0.197(16) Uani 0.60(3) d PD C 1
H86A H 0.8517 0.5263 0.4753 0.236 Uiso 0.60(3) calc PR C 1
H86B H 0.9083 0.5712 0.4851 0.236 Uiso 0.60(3) calc PR C 1
C87A C 0.973(2) 0.5170(10) 0.5399(16) 0.46(8) Uani 0.60(3) d PD C 1
H87A H 0.9891 0.5092 0.4925 0.691 Uiso 0.60(3) calc PR C 1
H87B H 0.9622 0.4889 0.5655 0.691 Uiso 0.60(3) calc PR C 1
H87C H 1.0192 0.5341 0.5790 0.691 Uiso 0.60(3) calc PR C 1
C86B C 0.9492(18) 0.5376(17) 0.5847(17) 0.34(4) Uani 0.40(3) d PD C 2
H86C H 0.9985 0.5568 0.6151 0.403 Uiso 0.40(3) calc PR C 2
H86D H 0.9542 0.5078 0.6126 0.403 Uiso 0.40(3) calc PR C 2
C87B C 0.947(3) 0.5312(14) 0.501(3) 0.22(3) Uani 0.40(3) d PD C 2
H87D H 1.0007 0.5177 0.5011 0.328 Uiso 0.40(3) calc PR C 2
H87E H 0.9388 0.5608 0.4735 0.328 Uiso 0.40(3) calc PR C 2
H87F H 0.8997 0.5109 0.4727 0.328 Uiso 0.40(3) calc PR C 2
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
Na1 0.0411(11) 0.0376(10) 0.0405(10) -0.0014(8) 0.0132(9) -0.0015(9)
O1 0.0347(18) 0.0333(18) 0.0412(18) -0.0099(15) 0.0149(15) -0.0023(14)
O2 0.0327(18) 0.0349(18) 0.0389(18) 0.0021(14) 0.0140(15) 0.0078(14)
O3 0.0381(18) 0.0320(17) 0.0356(18) -0.0051(14) 0.0165(15) -0.0009(14)
O4 0.0360(18) 0.0392(18) 0.0322(18) 0.0000(14) 0.0141(15) 0.0036(15)
O5 0.040(2) 0.057(2) 0.048(2) -0.0105(18) 0.0132(17) -0.0040(18)
O6 0.063(2) 0.050(2) 0.071(2) 0.0186(19) 0.039(2) 0.0175(19)
O7 0.042(2) 0.069(3) 0.082(3) -0.028(2) 0.016(2) 0.005(2)
O8 0.082(3) 0.038(2) 0.056(2) -0.0015(18) 0.037(2) -0.0008(19)
O9 0.0342(19) 0.055(2) 0.050(2) -0.0047(17) 0.0196(17) 0.0023(16)
O10 0.050(2) 0.056(2) 0.066(2) 0.0088(18) 0.0328(19) 0.0192(18)
O11 0.066(3) 0.074(3) 0.123(3) -0.055(3) 0.048(3) -0.012(2)
O12 0.085(3) 0.079(3) 0.041(2) 0.0074(19) 0.037(2) 0.018(2)
C1 0.035(3) 0.032(3) 0.030(3) 0.004(2) 0.009(2) 0.001(2)
C2 0.039(3) 0.029(3) 0.041(3) 0.003(2) 0.008(2) 0.003(2)
C3 0.035(3) 0.029(3) 0.037(3) -0.001(2) 0.010(2) 0.001(2)
C4 0.033(3) 0.035(3) 0.051(3) -0.004(2) 0.010(2) 0.005(2)
C5 0.041(3) 0.042(3) 0.042(3) -0.014(2) 0.013(2) 0.000(2)
C6 0.036(3) 0.043(3) 0.038(3) -0.006(2) 0.006(2) 0.002(2)
C7 0.033(3) 0.031(3) 0.040(3) -0.003(2) 0.007(2) -0.003(2)
C8 0.036(3) 0.042(3) 0.042(3) -0.006(2) 0.006(2) -0.001(2)
C9 0.029(3) 0.036(3) 0.041(3) 0.007(2) 0.010(2) 0.015(2)
C10 0.047(3) 0.050(3) 0.033(3) 0.001(2) 0.011(2) 0.011(3)
C11 0.044(3) 0.046(3) 0.032(3) 0.007(2) 0.012(2) 0.016(3)
C12 0.037(3) 0.050(3) 0.040(3) 0.011(2) 0.018(2) 0.008(2)
C13 0.034(3) 0.034(3) 0.033(3) 0.003(2) 0.010(2) 0.009(2)
C14 0.039(3) 0.031(3) 0.041(3) 0.005(2) 0.018(2) 0.004(2)
C15 0.035(3) 0.031(3) 0.038(3) -0.001(2) 0.015(2) 0.000(2)
C16 0.042(3) 0.037(3) 0.035(3) 0.004(2) 0.015(2) -0.002(2)
C17 0.040(3) 0.034(3) 0.041(3) -0.004(2) 0.015(2) 0.001(2)
C18 0.030(3) 0.036(3) 0.050(3) 0.001(2) 0.012(2) 0.001(2)
C19 0.033(3) 0.037(3) 0.035(3) -0.003(2) 0.007(2) -0.002(2)
C20 0.033(3) 0.042(3) 0.037(3) -0.003(2) 0.008(2) -0.002(2)
C21 0.036(3) 0.043(3) 0.024(2) 0.001(2) 0.007(2) -0.002(2)
C22 0.023(3) 0.048(3) 0.046(3) 0.002(2) 0.005(2) -0.002(2)
C23 0.035(3) 0.039(3) 0.041(3) 0.008(2) 0.008(2) 0.005(2)
C24 0.042(3) 0.026(3) 0.039(3) 0.005(2) 0.010(2) 0.010(2)
C25 0.026(2) 0.023(2) 0.042(3) -0.007(2) 0.008(2) 0.002(2)
C26 0.037(3) 0.038(3) 0.029(3) 0.006(2) 0.012(2) 0.010(2)
C27 0.033(3) 0.030(3) 0.042(3) -0.012(2) 0.017(2) -0.008(2)
C28 0.033(3) 0.041(3) 0.030(3) 0.004(2) 0.010(2) 0.006(2)
C29 0.032(3) 0.043(3) 0.052(3) -0.003(2) 0.016(2) -0.002(2)
C30 0.038(3) 0.038(3) 0.043(3) 0.009(2) 0.015(3) 0.005(2)
C31 0.046(3) 0.080(4) 0.052(3) -0.005(3) 0.023(3) 0.004(3)
C32 0.053(4) 0.120(5) 0.062(4) -0.009(4) 0.025(3) 0.020(4)
C33 0.041(3) 0.045(3) 0.045(3) 0.002(2) 0.016(3) 0.011(2)
C34 0.040(3) 0.041(3) 0.049(3) -0.001(3) 0.014(3) 0.005(3)
C35 0.065(4) 0.079(4) 0.077(4) 0.006(3) 0.044(3) 0.023(3)
C36 0.131(6) 0.138(7) 0.124(6) 0.034(5) 0.076(5) 0.095(5)
C37 0.046(3) 0.043(3) 0.054(3) -0.014(3) 0.024(3) -0.008(2)
C38 0.059(4) 0.046(3) 0.055(4) -0.014(3) 0.026(3) 0.004(3)
C39 0.093(11) 0.136(11) 0.103(10) -0.065(8) -0.009(8) 0.072(10)
C40 0.135(12) 0.139(12) 0.152(12) -0.017(9) 0.035(10) 0.019(10)
C41 0.050(3) 0.055(3) 0.034(3) 0.006(2) 0.016(2) 0.003(3)
C42 0.044(3) 0.058(4) 0.032(3) -0.004(3) 0.012(2) -0.011(3)
C43 0.100(5) 0.075(4) 0.050(4) -0.022(3) 0.043(4) 0.004(4)
C44 0.061(4) 0.128(6) 0.115(6) -0.058(5) 0.029(4) -0.003(4)
C45 0.045(3) 0.053(4) 0.064(4) -0.020(3) 0.012(3) 0.006(3)
C46 0.087(6) 0.055(5) 0.148(8) -0.049(5) 0.047(6) -0.012(4)
C47 0.053(5) 0.087(6) 0.090(6) -0.036(5) 0.025(4) 0.016(4)
C48 0.136(9) 0.145(9) 0.042(5) -0.023(5) 0.010(5) 0.081(8)
C49 0.061(4) 0.071(4) 0.036(3) -0.003(3) 0.025(3) 0.018(3)
C50 0.103(5) 0.169(7) 0.080(5) -0.027(5) 0.061(4) 0.000(5)
C51 0.218(9) 0.107(6) 0.100(5) -0.058(5) 0.103(6) -0.029(6)
C52 0.171(7) 0.213(8) 0.047(4) 0.054(5) 0.057(5) 0.123(7)
C53 0.047(3) 0.049(3) 0.054(3) 0.002(3) 0.029(3) 0.007(3)
C54 0.054(4) 0.075(4) 0.084(4) 0.013(3) 0.037(3) 0.012(3)
C55 0.071(4) 0.061(4) 0.124(5) 0.005(4) 0.061(4) -0.009(3)
C56 0.068(4) 0.108(5) 0.066(4) -0.003(4) 0.048(3) 0.010(4)
C57 0.038(3) 0.047(3) 0.069(4) -0.002(3) 0.018(3) 0.008(3)
C58 0.050(4) 0.076(4) 0.093(5) 0.024(4) 0.014(3) 0.018(3)
C59 0.059(4) 0.080(4) 0.100(5) 0.016(4) 0.042(4) 0.020(3)
C60 0.071(4) 0.070(4) 0.133(6) -0.043(4) 0.038(4) 0.016(3)
B1 0.047(4) 0.043(4) 0.051(4) -0.001(3) 0.017(3) -0.007(3)
C61 0.044(3) 0.041(3) 0.057(3) 0.005(3) 0.013(3) -0.007(3)
C62 0.057(4) 0.049(4) 0.070(4) 0.006(3) 0.012(3) -0.006(3)
C63 0.069(4) 0.061(4) 0.084(5) 0.016(4) 0.007(4) 0.007(4)
C64 0.078(5) 0.046(4) 0.100(5) 0.007(4) 0.043(4) 0.004(3)
C65 0.072(4) 0.056(4) 0.078(4) -0.008(3) 0.024(4) 0.002(3)
C66 0.054(4) 0.055(4) 0.066(4) -0.001(3) 0.016(3) -0.004(3)
C67 0.056(4) 0.042(3) 0.045(3) -0.009(2) 0.017(3) -0.010(3)
C68 0.069(4) 0.050(3) 0.051(3) -0.005(3) 0.020(3) -0.001(3)
C69 0.091(5) 0.070(4) 0.072(4) -0.006(3) 0.048(4) -0.013(4)
C70 0.131(7) 0.064(4) 0.052(4) 0.014(3) 0.033(5) 0.014(5)
C71 0.107(6) 0.057(4) 0.047(4) 0.002(3) 0.006(4) 0.019(4)
C72 0.069(4) 0.051(4) 0.053(4) -0.003(3) 0.012(3) -0.004(3)
C73 0.053(3) 0.039(3) 0.046(3) 0.003(2) 0.009(3) -0.007(3)
C74 0.055(4) 0.045(3) 0.044(3) -0.002(3) 0.011(3) -0.001(3)
C75 0.052(4) 0.061(4) 0.051(3) 0.005(3) 0.009(3) -0.004(3)
C76 0.050(4) 0.075(4) 0.074(4) 0.011(4) 0.019(3) -0.002(4)
C77 0.089(5) 0.060(4) 0.088(5) -0.004(3) 0.051(4) 0.006(4)
C78 0.076(4) 0.050(4) 0.084(4) -0.009(3) 0.043(4) -0.013(3)
C79 0.055(3) 0.046(3) 0.042(3) 0.004(3) 0.014(3) -0.005(3)
C80 0.052(3) 0.034(3) 0.048(3) 0.001(2) 0.015(3) 0.006(3)
C81 0.056(3) 0.042(3) 0.050(3) -0.003(3) 0.014(3) 0.003(3)
C82 0.063(4) 0.070(4) 0.041(3) -0.006(3) 0.006(3) 0.001(3)
C83 0.100(5) 0.086(5) 0.056(4) 0.009(3) 0.021(4) -0.027(4)
C84 0.102(5) 0.078(4) 0.054(4) 0.006(3) 0.013(4) -0.049(4)
O85 0.265(14) 0.193(9) 0.290(15) 0.025(9) -0.048(11) -0.050(9)
C86A 0.28(4) 0.15(3) 0.13(2) 0.054(19) 0.04(3) -0.05(3)
C87A 0.52(9) 0.49(9) 0.15(3) 0.21(5) -0.19(5) -0.45(9)
C86B 0.11(3) 0.71(10) 0.12(3) 0.04(4) -0.05(2) 0.14(4)
C87B 0.20(4) 0.15(3) 0.39(7) 0.02(3) 0.22(5) 0.08(3)
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
Na1 O4 2.412(3) . ?
Na1 O3 2.417(3) . ?
Na1 O2 2.425(3) . ?
Na1 O1 2.434(3) . ?
Na1 O5 2.469(3) . ?
Na1 O7 2.514(4) . ?
Na1 O8 2.574(4) . ?
Na1 O6 2.653(4) . ?
Na1 C30 3.084(5) . ?
Na1 C38 3.086(5) . ?
O1 C25 1.391(4) . ?
O1 C29 1.423(4) . ?
O2 C26 1.399(4) . ?
O2 C33 1.420(4) . ?
O3 C27 1.399(4) . ?
O3 C37 1.422(4) . ?
O4 C28 1.403(4) . ?
O4 C41 1.415(4) . ?
O5 C30 1.209(5) . ?
O6 C34 1.195(5) . ?
O7 C38 1.198(5) . ?
O8 C42 1.194(5) . ?
O9 C30 1.314(5) . ?
O9 C31 1.452(5) . ?
O10 C34 1.325(5) . ?
O10 C35 1.450(5) . ?
O11 C38 1.338(5) . ?
O11 C39B 1.468(17) . ?
O11 C39 1.585(12) . ?
O12 C42 1.320(5) . ?
O12 C43 1.448(5) . ?
C1 C28 1.379(5) . ?
C1 C24 1.396(5) . ?
C1 C2 1.514(5) . ?
C2 C3 1.513(5) . ?
C3 C4 1.361(5) . ?
C3 C25 1.388(5) . ?
C4 C5 1.378(6) . ?
C5 C6 1.385(6) . ?
C5 C45 1.545(6) . ?
C6 C7 1.390(5) . ?
C7 C25 1.392(5) . ?
C7 C8 1.519(5) . ?
C8 C9 1.509(5) . ?
C9 C10 1.374(5) . ?
C9 C26 1.384(5) . ?
C10 C11 1.379(6) . ?
C11 C12 1.392(6) . ?
C11 C49 1.522(6) . ?
C12 C13 1.373(5) . ?
C13 C26 1.383(5) . ?
C13 C14 1.510(5) . ?
C14 C15 1.509(5) . ?
C15 C27 1.373(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.381(5) . ?
C17 C53 1.524(6) . ?
C18 C19 1.386(5) . ?
C19 C27 1.392(5) . ?
C19 C20 1.517(5) . ?
C20 C21 1.518(5) . ?
C21 C28 1.374(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.386(6) . ?
C23 C24 1.380(5) . ?
C23 C57 1.510(6) . ?
C29 C30 1.498(6) . ?
C31 C32 1.470(6) . ?
C33 C34 1.486(6) . ?
C35 C36 1.464(7) . ?
C37 C38 1.473(6) . ?
C39 C40 1.428(13) . ?
C39B C40B 1.471(18) . ?
C41 C42 1.480(6) . ?
C43 C44 1.450(6) . ?
C45 C48 1.480(8) . ?
C45 C46B 1.48(4) . ?
C45 C47 1.518(7) . ?
C45 C46 1.542(8) . ?
C45 C48B 1.62(3) . ?
C45 C47B 1.61(4) . ?
C49 C51 1.488(7) . ?
C49 C52 1.512(7) . ?
C49 C50 1.513(7) . ?
C53 C54 1.519(6) . ?
C53 C56 1.522(6) . ?
C53 C55 1.524(6) . ?
C57 C59 1.514(6) . ?
C57 C60 1.527(6) . ?
C57 C58 1.529(6) . ?
B1 C73 1.617(7) . ?
B1 C61 1.628(7) . ?
B1 C79 1.635(7) . ?
B1 C67 1.654(7) . ?
C61 C66 1.394(6) . ?
C61 C62 1.405(6) . ?
C62 C63 1.376(7) . ?
C63 C64 1.372(7) . ?
C64 C65 1.371(7) . ?
C65 C66 1.375(6) . ?
C67 C68 1.378(6) . ?
C67 C72 1.389(6) . ?
C68 C69 1.388(6) . ?
C69 C70 1.367(7) . ?
C70 C71 1.361(8) . ?
C71 C72 1.386(7) . ?
C73 C74 1.391(6) . ?
C73 C78 1.400(6) . ?
C74 C75 1.383(6) . ?
C75 C76 1.363(6) . ?
C76 C77 1.379(7) . ?
C77 C78 1.372(7) . ?
C79 C80 1.381(6) . ?
C79 C84 1.384(6) . ?
C80 C81 1.391(6) . ?
C81 C82 1.345(6) . ?
C82 C83 1.374(7) . ?
C83 C84 1.385(7) . ?
O85 C86A 1.51(3) . ?
O85 C86B 1.58(3) . ?
C86A C87A 1.42(4) . ?
C86B C87B 1.44(4) . ?