#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300657.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_4300657
loop_
_publ_author_name
'Roesky, Peter W.'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051738q
_journal_year                    2006
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C86.5 H80 Ba K N3 O P6'
_chemical_formula_weight         1539.79
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.164(4)
_cell_length_b                   25.164(4)
_cell_length_c                   29.389(6)
_cell_measurement_temperature    173(2)
_cell_volume                     16117(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    0.952
_cod_original_formula_sum        'C86.50 H80 Ba K N3 O P6'
_cod_database_code               4300657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'y, x, -z'
'-x+y, -x, z+2/3'
'-x, -x+y, -z+1/3'
'x-y, -y, -z+2/3'
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
C1 C 0.27403(18) -0.30680(18) 0.00980(14) 0.0511(13) Uani 1 1 d . . .
C2 C 0.30855(19) -0.3225(2) -0.02015(14) 0.0552(14) Uani 1 1 d . . .
H2A H 0.2879 -0.3565 -0.0401 0.066 Uiso 1 1 calc R . .
C3 C 0.3710(2) -0.2889(2) -0.02031(15) 0.0637(15) Uani 1 1 d . . .
H3A H 0.3933 -0.2998 -0.0407 0.076 Uiso 1 1 calc R . .
C4 C 0.4030(2) -0.2393(2) 0.00848(16) 0.0675(17) Uani 1 1 d . . .
H4A H 0.4466 -0.2174 0.0083 0.081 Uiso 1 1 calc R . .
C5 C 0.3715(2) -0.2220(2) 0.03714(17) 0.0658(17) Uani 1 1 d . . .
H5A H 0.3932 -0.1873 0.0563 0.079 Uiso 1 1 calc R . .
C6 C 0.3071(2) -0.2557(2) 0.03811(15) 0.0597(15) Uani 1 1 d . . .
H6A H 0.2856 -0.2437 0.0583 0.072 Uiso 1 1 calc R . .
C7 C 0.16698(18) -0.3464(2) 0.06428(14) 0.0534(13) Uani 1 1 d . . .
C8 C 0.16224(19) -0.2953(2) 0.07699(17) 0.0668(15) Uani 1 1 d . . .
H8A H 0.1741 -0.2623 0.0563 0.080 Uiso 1 1 calc R . .
C9 C 0.1398(2) -0.2927(3) 0.12059(19) 0.0791(17) Uani 1 1 d . . .
H9A H 0.1369 -0.2579 0.1292 0.095 Uiso 1 1 calc R . .
C10 C 0.1223(2) -0.3406(3) 0.15056(19) 0.0741(17) Uani 1 1 d . . .
H10A H 0.1068 -0.3393 0.1797 0.089 Uiso 1 1 calc R . .
C11 C 0.1273(2) -0.3894(2) 0.13828(17) 0.0652(12) Uiso 1 1 d . . .
H11A H 0.1153 -0.4222 0.1592 0.078 Uiso 1 1 calc R . .
C12 C 0.14958(19) -0.3931(2) 0.09573(14) 0.0594(13) Uani 1 1 d . . .
H12A H 0.1529 -0.4281 0.0882 0.071 Uiso 1 1 calc R . .
C13 C 0.12841(18) -0.53238(19) 0.03156(12) 0.0495(12) Uani 1 1 d . . .
C14 C 0.1341(2) -0.5824(2) 0.04357(17) 0.0674(16) Uani 1 1 d . . .
H14A H 0.1730 -0.5797 0.0413 0.081 Uiso 1 1 calc R . .
C15 C 0.0836(3) -0.6369(3) 0.0591(2) 0.091(2) Uani 1 1 d . . .
H15A H 0.0878 -0.6710 0.0674 0.109 Uiso 1 1 calc R . .
C16 C 0.0280(3) -0.6396(3) 0.06200(17) 0.084(2) Uani 1 1 d . . .
H16A H -0.0069 -0.6764 0.0720 0.101 Uiso 1 1 calc R . .
C17 C 0.0218(2) -0.5893(3) 0.05051(15) 0.0726(18) Uani 1 1 d . . .
H17A H -0.0170 -0.5915 0.0530 0.087 Uiso 1 1 calc R . .
C18 C 0.07265(19) -0.5359(2) 0.03549(15) 0.0595(14) Uani 1 1 d . . .
H18A H 0.0687 -0.5013 0.0278 0.071 Uiso 1 1 calc R . .
C19 C 0.21270(19) -0.4955(2) -0.03964(15) 0.0574(14) Uani 1 1 d . . .
C20 C 0.1665(2) -0.5238(2) -0.07303(14) 0.0657(16) Uani 1 1 d . . .
H20A H 0.1290 -0.5238 -0.0699 0.079 Uiso 1 1 calc R . .
C21 C 0.1761(3) -0.5520(3) -0.11090(19) 0.091(2) Uani 1 1 d . . .
H21A H 0.1463 -0.5693 -0.1344 0.109 Uiso 1 1 calc R . .
C22 C 0.2276(3) -0.5540(3) -0.1132(2) 0.106(3) Uani 1 1 d . . .
H22A H 0.2341 -0.5728 -0.1390 0.127 Uiso 1 1 calc R . .
C23 C 0.2716(3) -0.5303(3) -0.0803(2) 0.104(2) Uani 1 1 d . . .
H23A H 0.3075 -0.5335 -0.0825 0.125 Uiso 1 1 calc R . .
C24 C 0.2624(2) -0.5012(3) -0.0435(2) 0.082(2) Uani 1 1 d . . .
H24A H 0.2927 -0.4848 -0.0203 0.098 Uiso 1 1 calc R . .
C25 C -0.01889(18) -0.5465(2) -0.18874(14) 0.0527(13) Uani 1 1 d . . .
C26 C -0.0679(2) -0.5412(2) -0.20196(17) 0.0683(17) Uani 1 1 d . . .
H26A H -0.0913 -0.5345 -0.1797 0.082 Uiso 1 1 calc R . .
C27 C -0.0846(2) -0.5456(3) -0.24884(16) 0.0750(17) Uani 1 1 d . . .
H27A H -0.1177 -0.5400 -0.2582 0.090 Uiso 1 1 calc R . .
C28 C -0.0513(2) -0.5582(3) -0.28047(16) 0.078(2) Uani 1 1 d . . .
H28A H -0.0623 -0.5621 -0.3117 0.093 Uiso 1 1 calc R . .
C29 C -0.0035(2) -0.5651(3) -0.26739(16) 0.0755(18) Uani 1 1 d . . .
H29A H 0.0188 -0.5735 -0.2896 0.091 Uiso 1 1 calc R . .
C30 C 0.0131(2) -0.5602(2) -0.22256(17) 0.0667(17) Uani 1 1 d . . .
H30A H 0.0462 -0.5660 -0.2139 0.080 Uiso 1 1 calc R . .
C31 C -0.04789(18) -0.6122(2) -0.10626(16) 0.0581(15) Uani 1 1 d . . .
C32 C -0.0881(2) -0.6623(2) -0.1323(2) 0.0766(19) Uani 1 1 d . . .
H32A H -0.0897 -0.6579 -0.1643 0.092 Uiso 1 1 calc R . .
C33 C -0.1259(3) -0.7185(3) -0.1122(2) 0.094(2) Uani 1 1 d . . .
H33A H -0.1534 -0.7524 -0.1304 0.113 Uiso 1 1 calc R . .
C34 C -0.1240(3) -0.7258(2) -0.0661(2) 0.083(2) Uani 1 1 d . . .
H34A H -0.1499 -0.7644 -0.0521 0.100 Uiso 1 1 calc R . .
C35 C -0.0854(3) -0.6780(3) -0.0414(2) 0.088(2) Uani 1 1 d . . .
H35A H -0.0839 -0.6831 -0.0095 0.106 Uiso 1 1 calc R . .
C36 C -0.0476(3) -0.6218(2) -0.05990(18) 0.079(2) Uani 1 1 d . . .
H36A H -0.0207 -0.5887 -0.0408 0.094 Uiso 1 1 calc R . .
C37 C -0.0733(2) -0.4297(2) -0.11086(15) 0.0629(15) Uani 1 1 d . . .
C38 C -0.1124(2) -0.4112(3) -0.09241(18) 0.0755(17) Uani 1 1 d . . .
H38A H -0.1353 -0.4314 -0.0659 0.091 Uiso 1 1 calc R . .
C39 C -0.1191(2) -0.3648(3) -0.1111(2) 0.0819(19) Uani 1 1 d . . .
H39A H -0.1469 -0.3538 -0.0983 0.098 Uiso 1 1 calc R . .
C40 C -0.0833(3) -0.3336(3) -0.1503(2) 0.101(2) Uani 1 1 d . . .
H40A H -0.0862 -0.3006 -0.1634 0.121 Uiso 1 1 calc R . .
C41 C -0.0464(2) -0.3509(3) -0.1681(2) 0.086(2) Uani 1 1 d . . .
H41A H -0.0231 -0.3305 -0.1944 0.104 Uiso 1 1 calc R . .
C42 C -0.0408(2) -0.3983(2) -0.14904(17) 0.0718(17) Uani 1 1 d . . .
H42A H -0.0137 -0.4096 -0.1627 0.086 Uiso 1 1 calc R . .
C43 C -0.04535(18) -0.4617(2) -0.02690(15) 0.0563(13) Uani 1 1 d . . .
C44 C -0.0044(2) -0.4001(2) -0.02007(18) 0.0709(17) Uani 1 1 d . . .
H44A H 0.0090 -0.3728 -0.0452 0.085 Uiso 1 1 calc R . .
C45 C 0.0182(3) -0.3770(3) 0.0246(2) 0.089(2) Uani 1 1 d . . .
H45A H 0.0473 -0.3349 0.0291 0.107 Uiso 1 1 calc R . .
C46 C -0.0031(3) -0.4169(3) 0.06072(19) 0.088(2) Uani 1 1 d . . .
H46A H 0.0105 -0.4025 0.0907 0.105 Uiso 1 1 calc R . .
C47 C -0.0443(2) -0.4779(3) 0.05322(17) 0.0797(19) Uani 1 1 d . . .
H47A H -0.0587 -0.5052 0.0784 0.096 Uiso 1 1 calc R . .
C48 C -0.0658(2) -0.5010(2) 0.00946(16) 0.0687(16) Uani 1 1 d . . .
H48A H -0.0941 -0.5434 0.0051 0.082 Uiso 1 1 calc R . .
C49 C 0.32272(19) -0.3259(2) -0.14755(13) 0.0530(13) Uani 1 1 d . . .
C50 C 0.3104(2) -0.3859(2) -0.14500(17) 0.0654(15) Uani 1 1 d . . .
H50A H 0.2712 -0.4171 -0.1349 0.078 Uiso 1 1 calc R . .
C51 C 0.3554(2) -0.4016(3) -0.1572(2) 0.091(2) Uani 1 1 d . . .
H51A H 0.3459 -0.4432 -0.1571 0.110 Uiso 1 1 calc R . .
C52 C 0.4144(2) -0.3543(2) -0.1694(2) 0.0800(18) Uani 1 1 d . . .
H52A H 0.4454 -0.3639 -0.1770 0.096 Uiso 1 1 calc R . .
C53 C 0.4274(2) -0.2954(2) -0.17046(18) 0.0671(16) Uani 1 1 d . . .
H53A H 0.4673 -0.2638 -0.1788 0.080 Uiso 1 1 calc R . .
C54 C 0.38165(18) -0.2805(2) -0.15922(15) 0.0576(14) Uani 1 1 d . . .
H54A H 0.3914 -0.2388 -0.1597 0.069 Uiso 1 1 calc R . .
C55 C 0.29760(19) -0.22845(18) -0.13806(14) 0.0499(13) Uani 1 1 d . . .
C56 C 0.3220(3) -0.2005(2) -0.09713(13) 0.0711(18) Uani 1 1 d . . .
H56A H 0.3169 -0.2249 -0.0710 0.085 Uiso 1 1 calc R . .
C57 C 0.3536(3) -0.1380(3) -0.09357(17) 0.082(2) Uani 1 1 d . . .
H57A H 0.3705 -0.1195 -0.0650 0.099 Uiso 1 1 calc R . .
C58 C 0.3613(3) -0.1010(2) -0.13088(16) 0.0765(19) Uani 1 1 d . . .
H58A H 0.3835 -0.0576 -0.1282 0.092 Uiso 1 1 calc R . .
C59 C 0.3359(2) -0.1288(2) -0.17224(16) 0.0680(17) Uani 1 1 d . . .
H59A H 0.3395 -0.1046 -0.1981 0.082 Uiso 1 1 calc R . .
C60 C 0.30560(18) -0.19164(19) -0.17525(13) 0.0531(14) Uani 1 1 d . . .
H60A H 0.2896 -0.2104 -0.2039 0.064 Uiso 1 1 calc R . .
C61 C 0.11838(19) -0.3539(2) -0.23624(14) 0.0533(13) Uani 1 1 d . . .
C62 C 0.1478(2) -0.2910(2) -0.24841(19) 0.0761(19) Uani 1 1 d . . .
H62A H 0.1893 -0.2642 -0.2399 0.091 Uiso 1 1 calc R . .
C63 C 0.1161(2) -0.2683(3) -0.2728(2) 0.0860(19) Uani 1 1 d . . .
H63A H 0.1358 -0.2259 -0.2803 0.103 Uiso 1 1 calc R . .
C64 C 0.0564(3) -0.3066(3) -0.2862(2) 0.093(2) Uani 1 1 d . . .
H64A H 0.0346 -0.2910 -0.3027 0.111 Uiso 1 1 calc R . .
C65 C 0.0291(2) -0.3670(3) -0.27550(19) 0.0767(18) Uani 1 1 d . . .
H65A H -0.0117 -0.3937 -0.2856 0.092 Uiso 1 1 calc R . .
C66 C 0.0585(2) -0.3913(3) -0.25034(17) 0.0683(17) Uani 1 1 d . . .
H66A H 0.0375 -0.4337 -0.2428 0.082 Uiso 1 1 calc R . .
C67 C 0.16542(18) -0.43428(18) -0.23898(14) 0.0515(13) Uani 1 1 d . . .
C68 C 0.1652(2) -0.4313(2) -0.28618(14) 0.0618(15) Uani 1 1 d . . .
H68A H 0.1545 -0.4041 -0.3006 0.074 Uiso 1 1 calc R . .
C69 C 0.1802(2) -0.4675(3) -0.31226(17) 0.0814(19) Uani 1 1 d . . .
H69A H 0.1815 -0.4636 -0.3445 0.098 Uiso 1 1 calc R . .
C70 C 0.1932(2) -0.5080(3) -0.2929(2) 0.086(2) Uani 1 1 d . . .
H70A H 0.2022 -0.5333 -0.3116 0.104 Uiso 1 1 calc R . .
C71 C 0.1937(3) -0.5134(3) -0.2465(2) 0.091(2) Uani 1 1 d . . .
H71A H 0.2027 -0.5422 -0.2328 0.109 Uiso 1 1 calc R . .
C72 C 0.1803(2) -0.4750(2) -0.21964(18) 0.0689(15) Uani 1 1 d . . .
H72A H 0.1815 -0.4773 -0.1874 0.083 Uiso 1 1 calc R . .
C73 C 0.1602(4) -0.2373(4) -0.0619(3) 0.145(3) Uiso 1 1 d . . .
H73A H 0.1954 -0.2380 -0.0474 0.174 Uiso 1 1 calc R . .
H73B H 0.1335 -0.2354 -0.0380 0.174 Uiso 1 1 calc R . .
C74 C 0.1818(4) -0.1839(4) -0.0951(3) 0.137(3) Uiso 1 1 d . . .
H74A H 0.1755 -0.1511 -0.0824 0.164 Uiso 1 1 calc R . .
H74B H 0.2258 -0.1666 -0.1027 0.164 Uiso 1 1 calc R . .
C75 C 0.1424(7) -0.2124(7) -0.1361(5) 0.237(7) Uiso 1 1 d . . .
H75A H 0.1145 -0.1957 -0.1401 0.285 Uiso 1 1 calc R . .
H75B H 0.1686 -0.2019 -0.1635 0.285 Uiso 1 1 calc R . .
C76 C 0.1100(5) -0.2721(5) -0.1319(4) 0.170(4) Uiso 1 1 d . . .
H76A H 0.1174 -0.2916 -0.1586 0.204 Uiso 1 1 calc R . .
H76B H 0.0659 -0.2850 -0.1314 0.204 Uiso 1 1 calc R . .
C77 C 0.0893(2) 0.2705(3) -0.0519(3) 0.153(7) Uiso 0.50 1 d PGD . .
C78 C 0.0706(3) 0.2099(3) -0.0628(4) 0.153 Uiso 0.50 1 d PGD . .
H78 H 0.0282 0.1810 -0.0664 0.183 Uiso 0.50 1 calc PR . .
C79 C 0.1139(5) 0.1916(4) -0.0684(5) 0.153 Uiso 0.50 1 d PGD . .
H79 H 0.1012 0.1502 -0.0759 0.183 Uiso 0.50 1 calc PR . .
C80 C 0.1760(5) 0.2339(6) -0.0632(4) 0.151(7) Uiso 0.50 1 d PGD . .
H80 H 0.2056 0.2214 -0.0670 0.182 Uiso 0.50 1 calc PR . .
C81 C 0.1947(3) 0.2945(5) -0.0523(4) 0.088(3) Uiso 0.50 1 d PGD . .
H81 H 0.2371 0.3234 -0.0487 0.105 Uiso 0.50 1 calc PR . .
C82 C 0.1513(2) 0.3128(3) -0.0467(3) 0.110(5) Uiso 0.50 1 d PGD . .
H82 H 0.1641 0.3542 -0.0393 0.131 Uiso 0.50 1 calc PR . .
C83 C 0.0415(3) 0.2884(4) -0.0492(8) 0.163(8) Uiso 0.50 1 d PD . .
H83A H 0.0224 0.2835 -0.0791 0.245 Uiso 0.50 1 calc PR . .
H83B H 0.0602 0.3313 -0.0395 0.245 Uiso 0.50 1 calc PR . .
H83C H 0.0101 0.2621 -0.0270 0.245 Uiso 0.50 1 calc PR . .
C84 C 0.10275(19) -0.1320(2) -0.00621(17) 0.204(11) Uiso 0.50 1 d PG . .
H84 H 0.1402 -0.1001 0.0060 0.244 Uiso 0.50 1 calc PR . .
C85 C 0.08244(19) -0.1245(2) -0.04843(17) 0.202(11) Uiso 0.50 1 d PG . .
H85 H 0.1060 -0.0876 -0.0651 0.243 Uiso 0.50 1 calc PR . .
C86 C 0.02770(19) -0.1710(2) -0.06631(17) 0.220(12) Uiso 0.50 1 d PG . .
H86 H 0.0138 -0.1659 -0.0952 0.264 Uiso 0.50 1 calc PR . .
C87 C -0.00673(19) -0.2250(2) -0.04197(18) 0.178(9) Uiso 0.50 1 d PG . .
H87 H -0.0441 -0.2569 -0.0542 0.214 Uiso 0.50 1 calc PR . .
C88 C 0.01357(19) -0.2325(2) 0.00025(18) 0.226(13) Uiso 0.50 1 d PG . .
H88 H -0.0100 -0.2694 0.0169 0.271 Uiso 0.50 1 calc PR . .
C89 C 0.06831(19) -0.1860(2) 0.01813(18) 0.238(14) Uiso 0.50 1 d PG . .
C90 C 0.0994(2) -0.1601(2) 0.06461(17) 0.248(14) Uiso 0.50 1 d PG . .
H90A H 0.0830 -0.1931 0.0873 0.373 Uiso 0.50 1 calc PR . .
H90B H 0.0912 -0.1277 0.0743 0.373 Uiso 0.50 1 calc PR . .
H90C H 0.1438 -0.1432 0.0617 0.373 Uiso 0.50 1 calc PR . .
C91 C -0.1495(3) 0.2064(3) -0.2900(2) 0.100(4) Uiso 0.50 1 d PRD . .
C92 C -0.1443(3) 0.2540(3) -0.2629(2) 0.090(4) Uiso 0.50 1 d PRD . .
H92 H -0.1048 0.2868 -0.2549 0.108 Uiso 0.50 1 calc PR . .
C93 C -0.1953(3) 0.2541(3) -0.2478(2) 0.067(3) Uiso 0.50 1 d PRD . .
H93 H -0.1915 0.2870 -0.2295 0.080 Uiso 0.50 1 calc PR . .
C94 C -0.2530(3) 0.2058(3) -0.2592(2) 0.065(2) Uiso 0.50 1 d PRD . .
H94 H -0.2888 0.2054 -0.2485 0.078 Uiso 0.50 1 calc PR . .
C95 C -0.2582(3) 0.1582(3) -0.2863(2) 0.066(3) Uiso 0.50 1 d PRD . .
H95 H -0.2976 0.1252 -0.2941 0.080 Uiso 0.50 1 calc PR . .
C96 C -0.2058(3) 0.1588(3) -0.3020(2) 0.094(4) Uiso 0.50 1 d PRD . .
H96 H -0.2091 0.1266 -0.3207 0.112 Uiso 0.50 1 calc PR . .
C97 C -0.0897(4) 0.2161(5) -0.3067(4) 0.094 Uiso 0.50 1 d PD . .
H97A H -0.0889 0.2181 -0.3400 0.140 Uiso 0.50 1 calc PR . .
H97B H -0.0843 0.1819 -0.2969 0.140 Uiso 0.50 1 calc PR . .
H97C H -0.0565 0.2546 -0.2943 0.140 Uiso 0.50 1 calc PR . .
N1 N 0.16850(14) -0.42043(15) -0.01062(11) 0.0473(10) Uani 1 1 d . . .
N2 N -0.00242(15) -0.48418(16) -0.10445(12) 0.0550(11) Uani 1 1 d . . .
N3 N 0.22885(14) -0.32515(15) -0.19486(10) 0.0490(10) Uani 1 1 d . . .
O O 0.12501(18) -0.29188(17) -0.09261(13) 0.0860(13) Uani 1 1 d . . .
P1 P 0.19009(5) -0.34927(5) 0.00516(4) 0.0518(3) Uani 1 1 d . . .
P2 P 0.19738(5) -0.46178(5) 0.01155(3) 0.0497(3) Uani 1 1 d . . .
P3 P 0.00946(5) -0.53683(5) -0.12997(4) 0.0537(4) Uani 1 1 d . . .
P4 P -0.06823(5) -0.49315(6) -0.08507(4) 0.0563(4) Uani 1 1 d . . .
P5 P 0.25670(5) -0.31231(5) -0.14169(3) 0.0471(3) Uani 1 1 d . . .
P6 P 0.15718(5) -0.38269(5) -0.19951(3) 0.0477(3) Uani 1 1 d . . .
K K 0.30814(5) -0.32957(5) -0.25497(3) 0.0638(3) Uani 1 1 d . . .
Ba Ba 0.116074(10) -0.404528(11) -0.086729(8) 0.04771(6) Uani 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
C1 C6 1.403(6) . ?
C1 C2 1.424(7) . ?
C1 P1 1.834(4) . ?
C1 K 3.149(5) 2_545 ?
C2 C3 1.363(6) . ?
C2 K 3.193(4) 2_545 ?
C3 C4 1.385(6) . ?
C3 K 3.314(5) 2_545 ?
C4 C5 1.368(8) . ?
C4 K 3.390(5) 2_545 ?
C5 C6 1.404(6) . ?
C5 K 3.364(5) 2_545 ?
C6 K 3.229(6) 2_545 ?
C7 C12 1.383(6) . ?
C7 C8 1.399(8) . ?
C7 P1 1.845(4) . ?
C8 C9 1.415(7) . ?
C9 C10 1.375(8) . ?
C10 C11 1.344(9) . ?
C11 C12 1.392(7) . ?
C13 C18 1.366(7) . ?
C13 C14 1.380(8) . ?
C13 P2 1.852(4) . ?
C14 C15 1.401(7) . ?
C15 C16 1.368(10) . ?
C16 C17 1.393(10) . ?
C17 C18 1.386(6) . ?
C19 C24 1.335(9) . ?
C19 C20 1.412(6) . ?
C19 P2 1.860(5) . ?
C20 C21 1.404(8) . ?
C21 C22 1.323(11) . ?
C22 C23 1.363(10) . ?
C23 C24 1.388(10) . ?
C25 C26 1.362(8) . ?
C25 C30 1.426(7) . ?
C25 P3 1.838(4) . ?
C26 C27 1.429(7) . ?
C27 C28 1.391(8) . ?
C28 C29 1.356(9) . ?
C29 C30 1.369(7) . ?
C31 C36 1.384(7) . ?
C31 C32 1.387(7) . ?
C31 P3 1.852(4) . ?
C32 C33 1.383(7) . ?
C33 C34 1.371(9) . ?
C34 C35 1.323(8) . ?
C35 C36 1.363(7) . ?
C37 C42 1.380(7) . ?
C37 C38 1.390(9) . ?
C37 P4 1.830(6) . ?
C38 C39 1.376(9) . ?
C39 C40 1.431(8) . ?
C40 C41 1.316(11) . ?
C41 C42 1.389(9) . ?
C43 C48 1.371(7) . ?
C43 C44 1.380(6) . ?
C43 P4 1.851(4) . ?
C44 C45 1.433(7) . ?
C45 C46 1.372(8) . ?
C46 C47 1.374(8) . ?
C47 C48 1.404(7) . ?
C49 C50 1.384(7) . ?
C49 C54 1.388(5) . ?
C49 P5 1.864(5) . ?
C49 K 3.174(4) . ?
C50 C51 1.419(9) . ?
C51 C52 1.409(7) . ?
C52 C53 1.350(8) . ?
C53 C54 1.415(8) . ?
C54 K 3.253(4) . ?
C55 C56 1.374(6) . ?
C55 C60 1.381(6) . ?
C55 P5 1.831(4) . ?
C56 C57 1.366(7) . ?
C57 C58 1.387(7) . ?
C58 C59 1.388(6) . ?
C59 C60 1.373(6) . ?
C61 C66 1.381(6) . ?
C61 C62 1.419(7) . ?
C61 P6 1.830(5) . ?
C62 C63 1.389(9) . ?
C63 C64 1.377(7) . ?
C64 C65 1.356(8) . ?
C65 C66 1.386(9) . ?
C67 C72 1.376(8) . ?
C67 C68 1.390(6) . ?
C67 P6 1.828(5) . ?
C67 K 3.256(4) . ?
C68 C69 1.380(9) . ?
C68 K 3.336(4) . ?
C69 C70 1.343(10) . ?
C70 C71 1.372(9) . ?
C71 C72 1.413(9) . ?
C73 O 1.507(10) . ?
C73 C74 1.524(13) . ?
C74 C75 1.495(17) . ?
C75 C76 1.308(17) . ?
C76 O 1.383(13) . ?
C77 C78 1.3900 . ?
C77 C82 1.3900 . ?
C77 C83 1.483(10) . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.5468 . ?
C91 C96 1.3663 . ?
C91 C92 1.3896 . ?
C91 C97 1.482(11) . ?
C92 C93 1.3607 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
N1 P1 1.656(4) . ?
N1 P2 1.671(4) . ?
N1 Ba 2.726(4) . ?
N2 P4 1.656(4) . ?
N2 P3 1.674(4) . ?
N2 Ba 2.684(3) . ?
N3 P6 1.660(3) . ?
N3 P5 1.677(3) . ?
N3 K 2.708(4) . ?
O Ba 2.735(5) . ?
P1 Ba 3.1789(12) . ?
P2 K 3.5863(16) 2_545 ?
P3 Ba 3.3113(11) . ?
P5 Ba 3.5079(11) . ?
P5 K 3.6755(16) . ?
P6 Ba 3.4337(12) . ?
P6 K 3.7144(16) . ?
K C1 3.149(5) 4_654 ?
K C2 3.193(4) 4_654 ?
K C6 3.229(6) 4_654 ?
K C3 3.314(5) 4_654 ?
K C5 3.364(5) 4_654 ?
K C4 3.390(5) 4_654 ?
K P2 3.5863(16) 4_654 ?
