#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000055.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_8000055
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1030
_publ_section_title
;
 Adsorptive Removal of Bisphenol A by Calix[4]crown Derivatives:
 Significant Contribution of Hydrogen Bonding Interaction to the
 Control of Adsorption Behavior
;
_chemical_formula_sum 'C68 H81 Cl9 O8'
loop_
_publ_author_name
 'Hirohito Tsue'
 'Tatsuya Takimoto'
 'Chieko Kikuchi'
 'Haruna Yanase'
 'Hiroki Takahashi'
 'Koji Amezawa'
 'Koichi Ishibashi'
 'Shunitz Tanaka'
 'Rui Tamura'
_cell_measurement_temperature  123.1
_cell_length_a       17.4063(8)
_cell_length_b       13.0233(6)
_cell_length_c       30.268(1)
_cell_angle_alpha    90
_cell_angle_beta     93.173(3)
_cell_angle_gamma    90
_cell_volume          6850.86
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 +X,+Y,+Z
 -X,1/2+Y,1/2-Z
 -X,-Y,-Z
 +X,1/2-Y,1/2+Z
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Cl(1) 1 0.11066(6) 0.79322(7) 0.06395(3) 1.00 0.0487(3) Uani d .
Cl(2) 1 0.13983(5) 0.58407(7) 0.03825(3) 1.00 0.0458(3) Uani d .
Cl(3) 1 0.26068(6) 0.70284(8) 0.08222(4) 1.00 0.0597(3) Uani d .
Cl(4) 1 0.3800(1) 0.3897(2) 0.03373(6) 1.00 0.1482(8) Uani d .
Cl(5) 1 0.33920(8) 0.4449(1) 0.12035(4) 1.00 0.0788(4) Uani d .
Cl(6) 1 0.23178(8) 0.3387(1) 0.06277(6) 1.00 0.1027(5) Uani d .
Cl(7) 1 0.51425(6) 0.3337(1) 0.17811(5) 1.00 0.0871(5) Uani d .
Cl(8) 1 0.60677(7) 0.4212(1) 0.24781(4) 1.00 0.0989(5) Uani d .
Cl(9) 1 0.67168(8) 0.3780(1) 0.16583(4) 1.00 0.0927(5) Uani d .
O(1) 1 0.8859(1) 0.5578(1) 0.14940(6) 1.00 0.0222(6) Uani d .
O(2) 1 1.0437(1) 0.5395(2) 0.1790(1) 1.00 0.087(1) Uani d .
O(3) 1 1.0739(1) 0.3401(2) 0.21342(8) 1.00 0.0413(8) Uani d .
O(4) 1 0.9203(1) 0.2620(1) 0.21155(6) 1.00 0.0219(6) Uani d .
O(5) 1 0.8918(1) 0.3601(1) 0.12208(6) 1.00 0.0190(6) Uani d .
O(6) 1 0.8726(1) 0.4520(2) 0.22645(6) 1.00 0.0286(6) Uani d .
O(7) 1 0.0142(1) 0.5984(1) -0.05550(7) 1.00 0.0287(6) Uani d .
O(8) 1 -0.0146(1) 0.9271(2) 0.21310(7) 1.00 0.0359(7) Uani d .
C(1) 1 0.7747(2) 0.6369(2) 0.18117(9) 1.00 0.0190(8) Uani d .
C(2) 1 0.8157(2) 0.6491(2) 0.22691(9) 1.00 0.0200(8) Uani d .
C(3) 1 0.7937(2) 0.5698(2) 0.26113(9) 1.00 0.0175(8) Uani d .
C(4) 1 0.7450(2) 0.5940(2) 0.29453(9) 1.00 0.0207(8) Uani d .
C(5) 1 0.7289(2) 0.5237(2) 0.32785(9) 1.00 0.0209(9) Uani d .
C(6) 1 0.7644(2) 0.4289(2) 0.32620(9) 1.00 0.0210(8) Uani d .
C(7) 1 0.8125(2) 0.3996(2) 0.29326(9) 1.00 0.0190(8) Uani d .
C(8) 1 0.8490(2) 0.2940(2) 0.29355(9) 1.00 0.0235(9) Uani d .
C(9) 1 0.8161(2) 0.2242(2) 0.25717(9) 1.00 0.0191(8) Uani d .
C(10) 1 0.7476(2) 0.1718(2) 0.26322(9) 1.00 0.0198(8) Uani d .
C(11) 1 0.7133(2) 0.1076(2) 0.2312(1) 1.00 0.0223(9) Uani d .
C(12) 1 0.7493(2) 0.1020(2) 0.1905(1) 1.00 0.0231(9) Uani d .
C(13) 1 0.8161(2) 0.1557(2) 0.18295(9) 1.00 0.0180(8) Uani d .
C(14) 1 0.8463(2) 0.1554(2) 0.13652(9) 1.00 0.0228(9) Uani d .
C(15) 1 0.8011(2) 0.2275(2) 0.10621(9) 1.00 0.0188(8) Uani d .
C(16) 1 0.7337(2) 0.1946(2) 0.0836(1) 1.00 0.0239(9) Uani d .
C(17) 1 0.6868(2) 0.2585(2) 0.05670(9) 1.00 0.0223(9) Uani d .
C(18) 1 0.7117(2) 0.3595(2) 0.05244(9) 1.00 0.0214(9) Uani d .
C(19) 1 0.7791(2) 0.3963(2) 0.07374(9) 1.00 0.0207(8) Uani d .
C(20) 1 0.8010(2) 0.5088(2) 0.06930(9) 1.00 0.0214(9) Uani d .
C(21) 1 0.7683(2) 0.5735(2) 0.10563(9) 1.00 0.0185(8) Uani d .
C(22) 1 0.6934(2) 0.6095(2) 0.10074(9) 1.00 0.0220(9) Uani d .
C(23) 1 0.6571(2) 0.6611(2) 0.1347(1) 1.00 0.0227(9) Uani d .
C(24) 1 0.7002(2) 0.6708(2) 0.1749(1) 1.00 0.0184(8) Uani d .
C(25) 1 0.8102(2) 0.5920(2) 0.14588(9) 1.00 0.0183(8) Uani d .
C(26) 1 0.8236(2) 0.3296(2) 0.10086(9) 1.00 0.0192(8) Uani d .
C(27) 1 0.8510(2) 0.2120(2) 0.21758(9) 1.00 0.0180(8) Uani d .
C(28) 1 0.8263(2) 0.4731(2) 0.26042(9) 1.00 0.0180(8) Uani d .
C(29) 1 0.5757(2) 0.7017(2) 0.1265(1) 1.00 0.0263(9) Uani d .
C(30) 1 0.5212(2) 0.6190(3) 0.1078(1) 1.00 0.045(1) Uani d .
C(31) 1 0.5784(2) 0.7926(3) 0.0935(1) 1.00 0.037(1) Uani d .
C(32) 1 0.5430(2) 0.7441(3) 0.1694(1) 1.00 0.037(1) Uani d .
C(33) 1 0.6761(2) 0.5495(3) 0.3651(1) 1.00 0.029(1) Uani d .
C(34) 1 0.6344(2) 0.6520(3) 0.3579(1) 1.00 0.056(1) Uani d .
C(35) 1 0.7255(2) 0.5506(3) 0.4092(1) 1.00 0.047(1) Uani d .
C(36) 1 0.6147(2) 0.4657(3) 0.3686(1) 1.00 0.045(1) Uani d .
C(37) 1 0.6419(2) 0.0433(2) 0.2388(1) 1.00 0.0256(9) Uani d .
C(38) 1 0.5968(2) 0.0870(3) 0.2763(1) 1.00 0.057(1) Uani d .
C(39) 1 0.6674(2) -0.0653(3) 0.2514(1) 1.00 0.041(1) Uani d .
C(40) 1 0.5878(2) 0.0391(3) 0.1973(1) 1.00 0.050(1) Uani d .
C(41) 1 0.6125(2) 0.2179(3) 0.0343(1) 1.00 0.031(1) Uani d .
C(42) 1 0.5589(2) 0.1799(4) 0.0698(1) 1.00 0.060(1) Uani d .
C(43) 1 0.6286(2) 0.1287(3) 0.0034(1) 1.00 0.048(1) Uani d .
C(44) 1 0.5701(2) 0.2990(3) 0.0072(1) 1.00 0.054(1) Uani d .
C(45) 1 0.9444(2) 0.6355(2) 0.1451(1) 1.00 0.0267(9) Uani d .
C(46) 1 1.0194(2) 0.5877(3) 0.1410(1) 1.00 0.042(1) Uani d .
C(48) 1 1.1233(3) 0.4003(4) 0.1871(2) 1.00 0.118(2) Uani d .
C(49) 1 1.0502(2) 0.2470(3) 0.1926(1) 1.00 0.033(1) Uani d .
C(50) 1 0.9879(2) 0.1979(2) 0.2173(1) 1.00 0.0279(9) Uani d .
C(51) 1 -0.1530(2) 0.8993(2) 0.03781(9) 1.00 0.0204(8) Uani d .
C(52) 1 -0.2375(2) 0.8640(3) 0.0357(1) 1.00 0.0275(9) Uani d .
C(53) 1 -0.1513(2) 1.0066(2) 0.0179(1) 1.00 0.031(1) Uani d .
C(54) 1 -0.1072(2) 0.8232(2) 0.01123(9) 1.00 0.0181(8) Uani d .
C(55) 1 -0.1004(2) 0.7214(2) 0.02578(9) 1.00 0.0190(8) Uani d .
C(56) 1 -0.0593(2) 0.6479(2) 0.00400(9) 1.00 0.0222(9) Uani d .
C(57) 1 -0.0236(2) 0.6749(2) -0.03427(9) 1.00 0.0220(9) Uani d .
C(58) 1 -0.0294(2) 0.7738(2) -0.0497(1) 1.00 0.0253(9) Uani d .
C(59) 1 -0.0707(2) 0.8477(2) -0.0269(1) 1.00 0.0245(9) Uani d .
C(60) 1 -0.1198(2) 0.9010(2) 0.08546(9) 1.00 0.0189(8) Uani d .
C(61) 1 -0.0431(2) 0.9321(2) 0.0940(1) 1.00 0.0232(9) Uani d .
C(62) 1 -0.0097(2) 0.9406(2) 0.1357(1) 1.00 0.0279(9) Uani d .
C(63) 1 -0.0519(2) 0.9168(2) 0.1720(1) 1.00 0.0247(9) Uani d .
C(64) 1 -0.1263(2) 0.8855(2) 0.1655(1) 1.00 0.0233(9) Uani d .
C(65) 1 -0.1602(2) 0.8771(2) 0.12249(9) 1.00 0.0200(8) Uani d .
C(66) 1 0.3052(3) 0.4262(3) 0.0662(1) 1.00 0.055(1) Uani d .
C(67) 1 0.1789(2) 0.7068(3) 0.0449(1) 1.00 0.040(1) Uani d .
C(68) 1 0.6071(3) 0.3632(6) 0.2004(1) 1.00 0.118(2) Uani d .
C(47) 1 1.1191(4) 0.5003(6) 0.1917(3) 0.50 0.038(2) Uani d P
C(70) 1 1.1054(4) 0.4655(6) 0.1586(3) 0.50 0.035(2) Uani d P
H(1) 1 0.8694 0.6446 0.2233 1.00 0.024 Uiso c R
H(2) 1 0.8037 0.7150 0.2381 1.00 0.024 Uiso c R
H(3) 1 0.7218 0.6601 0.2944 1.00 0.025 Uiso c R
H(4) 1 0.7558 0.3807 0.3489 1.00 0.025 Uiso c R
H(5) 1 0.8414 0.2632 0.3214 1.00 0.028 Uiso c R
H(6) 1 0.9026 0.3014 0.2899 1.00 0.028 Uiso c R
H(7) 1 0.7235 0.1797 0.2904 1.00 0.024 Uiso c R
H(8) 1 0.7264 0.0611 0.1674 1.00 0.027 Uiso c R
H(9) 1 0.8428 0.0878 0.1248 1.00 0.027 Uiso c R
H(10) 1 0.8986 0.1766 0.1383 1.00 0.028 Uiso c R
H(11) 1 0.7187 0.1251 0.0871 1.00 0.029 Uiso c R
H(12) 1 0.6810 0.4052 0.0346 1.00 0.026 Uiso c R
H(13) 1 0.8555 0.5149 0.0712 1.00 0.026 Uiso c R
H(14) 1 0.7814 0.5330 0.0413 1.00 0.026 Uiso c R
H(15) 1 0.6653 0.5986 0.0733 1.00 0.026 Uiso c R
H(16) 1 0.6766 0.7020 0.1991 1.00 0.022 Uiso c R
H(17) 1 0.5385 0.5541 0.1186 1.00 0.054 Uiso c R
H(18) 1 0.5207 0.6195 0.0764 1.00 0.054 Uiso c R
H(19) 1 0.4706 0.6313 0.1170 1.00 0.054 Uiso c R
H(20) 1 0.6190 0.7826 0.0743 1.00 0.045 Uiso c R
H(21) 1 0.5308 0.7961 0.0767 1.00 0.046 Uiso c R
H(22) 1 0.5866 0.8548 0.1095 1.00 0.046 Uiso c R
H(23) 1 0.5077 0.7974 0.1615 1.00 0.045 Uiso c R
H(24) 1 0.5837 0.7708 0.1882 1.00 0.045 Uiso c R
H(25) 1 0.5173 0.6913 0.1844 1.00 0.045 Uiso c R
H(26) 1 0.6271 0.6647 0.3270 1.00 0.069 Uiso c R
H(27) 1 0.6648 0.7053 0.3713 1.00 0.069 Uiso c R
H(28) 1 0.5858 0.6499 0.3707 1.00 0.068 Uiso c R
H(29) 1 0.7766 0.5704 0.4037 1.00 0.058 Uiso c R
H(30) 1 0.7046 0.5977 0.4293 1.00 0.058 Uiso c R
H(31) 1 0.7259 0.4837 0.4217 1.00 0.058 Uiso c R
H(32) 1 0.6002 0.4605 0.3983 1.00 0.055 Uiso c R
H(33) 1 0.6350 0.4018 0.3595 1.00 0.055 Uiso c R
H(34) 1 0.5709 0.4828 0.3499 1.00 0.056 Uiso c R
H(35) 1 0.6037 0.1593 0.2773 1.00 0.070 Uiso c R
H(36) 1 0.6152 0.0579 0.3037 1.00 0.070 Uiso c R
H(37) 1 0.5436 0.0717 0.2714 1.00 0.070 Uiso c R
H(38) 1 0.7165 -0.0615 0.2667 1.00 0.050 Uiso c R
H(39) 1 0.6316 -0.0954 0.2701 1.00 0.049 Uiso c R
H(40) 1 0.6710 -0.1061 0.2255 1.00 0.050 Uiso c R
H(41) 1 0.5613 -0.0247 0.1965 1.00 0.061 Uiso c R
H(42) 1 0.6167 0.0453 0.1717 1.00 0.061 Uiso c R
H(43) 1 0.5516 0.0937 0.1979 1.00 0.061 Uiso c R
H(44) 1 0.5692 0.2188 0.0960 1.00 0.073 Uiso c R
H(45) 1 0.5691 0.1094 0.0756 1.00 0.073 Uiso c R
H(46) 1 0.5065 0.1882 0.0600 1.00 0.073 Uiso c R
H(47) 1 0.6732 0.0933 0.0147 1.00 0.057 Uiso c R
H(48) 1 0.5860 0.0829 0.0018 1.00 0.057 Uiso c R
H(49) 1 0.6371 0.1541 -0.0253 1.00 0.057 Uiso c R
H(50) 1 0.5358 0.3353 0.0250 1.00 0.065 Uiso c R
H(51) 1 0.6065 0.3455 -0.0037 1.00 0.065 Uiso c R
H(52) 1 0.5418 0.2676 -0.0169 1.00 0.065 Uiso c R
H(53) 1 0.9317 0.6760 0.1196 1.00 0.032 Uiso c R
H(54) 1 0.9471 0.6782 0.1706 1.00 0.032 Uiso c R
H(55) 1 1.0142 0.5390 0.1177 1.00 0.052 Uiso c R
H(56) 1 1.0564 0.6379 0.1341 1.00 0.051 Uiso c R
H(59) 1 1.1362 0.3545 0.1642 1.00 0.146 Uiso c R
H(60) 1 1.1680 0.4144 0.2056 1.00 0.146 Uiso c R
H(61) 1 1.0318 0.2608 0.1631 1.00 0.040 Uiso c R
H(62) 1 1.0930 0.2017 0.1924 1.00 0.040 Uiso c R
H(63) 1 0.9762 0.1316 0.2057 1.00 0.033 Uiso c R
H(64) 1 1.0035 0.1924 0.2478 1.00 0.033 Uiso c R
H(65) 1 -0.2390 0.7914 0.0329 1.00 0.034 Uiso c R
H(66) 1 -0.2614 0.8838 0.0619 1.00 0.034 Uiso c R
H(67) 1 -0.1973 1.0416 0.0242 1.00 0.038 Uiso c R
H(68) 1 -0.2641 0.8944 0.0108 1.00 0.034 Uiso c R
H(69) 1 -0.1083 1.0433 0.0305 1.00 0.037 Uiso c R
H(70) 1 -0.1475 1.0021 -0.0132 1.00 0.038 Uiso c R
H(71) 1 -0.0729 0.9164 -0.0374 1.00 0.030 Uiso c R
H(72) 1 -0.0056 0.7924 -0.0760 1.00 0.031 Uiso c R
H(73) 1 -0.0559 0.5797 0.0151 1.00 0.027 Uiso c R
H(74) 1 -0.1243 0.7025 0.0521 1.00 0.023 Uiso c R
H(75) 1 -0.0131 0.9477 0.0696 1.00 0.028 Uiso c R
H(76) 1 0.0419 0.9637 0.1400 1.00 0.034 Uiso c R
H(77) 1 -0.1551 0.8690 0.1903 1.00 0.028 Uiso c R
H(78) 1 -0.2122 0.8551 0.1185 1.00 0.024 Uiso c R
H(79) 1 0.2859 0.4900 0.0552 1.00 0.066 Uiso c R
H(80) 1 0.1945 0.7303 0.0170 1.00 0.048 Uiso c R
H(81) 1 0.6220 0.2968 0.2106 1.00 0.143 Uiso c R
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
Cl(1) 0.0601(6) 0.0303(5) 0.0572(6) 0.0039(5) 0.0177(5) 0.0095(5)
Cl(2) 0.0439(6) 0.0393(6) 0.0542(6) -0.0136(4) 0.0012(5) -0.0012(5)
Cl(3) 0.0441(6) 0.0584(7) 0.0759(8) -0.0254(6) -0.0033(6) -0.0024(5)
Cl(4) 0.141(2) 0.208(2) 0.100(1) 0.017(1) 0.048(1) 0.099(2)
Cl(5) 0.101(1) 0.0699(9) 0.0619(8) -0.0032(6) -0.0330(7) -0.0206(8)
Cl(6) 0.084(1) 0.0505(8) 0.165(1) -0.0117(8) -0.072(1) -0.0005(7)
Cl(7) 0.0341(6) 0.112(1) 0.113(1) -0.0720(9) -0.0131(7) 0.0003(7)
Cl(8) 0.0476(7) 0.196(2) 0.0525(7) -0.0684(9) -0.0004(6) 0.0103(9)
Cl(9) 0.0814(9) 0.114(1) 0.0888(9) -0.0448(8) 0.0604(9) -0.0388(8)
O(1) 0.020(1) 0.023(1) 0.025(1) 0.0029(9) 0.004(1) -0.0028(9)
O(2) 0.023(2) 0.084(2) 0.155(3) 0.092(2) 0.015(2) 0.011(2)
O(3) 0.031(1) 0.036(2) 0.057(2) 0.015(1) 0.013(1) 0.001(1)
O(4) 0.016(1) 0.024(1) 0.025(1) 0.0015(9) 0.000(1) 0.0021(9)
O(5) 0.014(1) 0.023(1) 0.020(1) 0.0004(9) -0.0023(9) 0.0018(9)
O(6) 0.035(1) 0.032(1) 0.020(1) 0.004(1) 0.012(1) 0.006(1)
O(7) 0.034(1) 0.023(1) 0.030(1) -0.005(1) 0.016(1) 0.006(1)
O(8) 0.042(1) 0.034(1) 0.030(1) -0.001(1) -0.009(1) 0.009(1)
C(1) 0.022(2) 0.016(2) 0.019(2) 0.008(1) 0.003(1) -0.003(1)
C(2) 0.027(2) 0.016(2) 0.017(2) -0.006(1) 0.002(1) -0.001(1)
C(3) 0.018(2) 0.020(2) 0.014(1) -0.002(1) -0.007(1) -0.005(1)
C(4) 0.019(2) 0.021(2) 0.022(2) -0.004(1) -0.004(1) 0.004(1)
C(5) 0.015(2) 0.032(2) 0.015(2) -0.004(1) -0.002(1) -0.002(1)
C(6) 0.020(2) 0.027(2) 0.016(2) 0.003(1) -0.001(1) -0.003(1)
C(7) 0.020(2) 0.023(2) 0.014(2) -0.001(1) -0.004(1) 0.003(1)
C(8) 0.024(2) 0.025(2) 0.021(2) 0.002(1) 0.001(1) 0.004(1)
C(9) 0.022(2) 0.018(2) 0.016(2) 0.002(1) -0.005(1) 0.004(1)
C(10) 0.028(2) 0.018(2) 0.014(1) 0.004(1) 0.005(1) 0.005(1)
C(11) 0.020(2) 0.023(2) 0.023(2) 0.003(1) 0.001(1) 0.005(1)
C(12) 0.025(2) 0.019(2) 0.025(2) -0.004(1) -0.002(2) 0.004(1)
C(13) 0.019(2) 0.018(2) 0.017(2) 0.001(1) -0.001(1) 0.011(1)
C(14) 0.023(2) 0.025(2) 0.021(2) -0.005(1) 0.005(1) -0.000(1)
C(15) 0.019(2) 0.021(2) 0.017(2) -0.005(1) 0.001(1) -0.000(1)
C(16) 0.024(2) 0.025(2) 0.023(2) -0.005(1) 0.007(2) -0.002(1)
C(17) 0.021(2) 0.028(2) 0.017(2) -0.005(1) 0.000(1) 0.005(1)
C(18) 0.024(2) 0.027(2) 0.013(1) -0.004(1) 0.001(1) 0.007(1)
C(19) 0.022(2) 0.024(2) 0.017(2) -0.000(1) 0.006(1) 0.001(1)
C(20) 0.026(2) 0.023(2) 0.016(2) 0.004(1) 0.002(1) 0.002(1)
C(21) 0.022(2) 0.017(2) 0.017(2) 0.003(1) 0.004(1) -0.002(1)
C(22) 0.029(2) 0.024(2) 0.013(2) -0.000(1) -0.001(1) -0.003(1)
C(23) 0.026(2) 0.017(2) 0.025(2) 0.004(1) 0.004(2) -0.004(1)
C(24) 0.024(2) 0.011(2) 0.021(2) -0.002(1) 0.004(1) -0.006(1)
C(25) 0.021(2) 0.015(2) 0.019(2) 0.007(1) 0.006(1) 0.002(1)
C(26) 0.020(2) 0.024(2) 0.014(2) -0.003(1) 0.006(1) 0.005(1)
C(27) 0.017(2) 0.016(2) 0.021(2) 0.002(1) -0.001(1) -0.001(1)
C(28) 0.019(2) 0.024(2) 0.009(1) -0.002(1) -0.008(1) 0.001(1)
C(29) 0.024(2) 0.027(2) 0.028(2) 0.010(1) -0.000(2) 0.004(2)
C(30) 0.036(2) 0.043(2) 0.056(3) -0.008(2) -0.003(2) -0.010(2)
C(31) 0.034(2) 0.045(2) 0.034(2) 0.012(2) 0.007(2) 0.010(2)
C(32) 0.023(2) 0.047(2) 0.042(2) 0.003(2) 0.007(2) 0.006(2)
C(33) 0.028(2) 0.037(2) 0.023(2) -0.005(2) 0.006(2) 0.003(2)
C(34) 0.070(3) 0.056(3) 0.045(2) -0.009(2) 0.035(2) 0.018(2)
C(35) 0.054(3) 0.061(3) 0.028(2) -0.005(2) 0.017(2) 0.000(2)
C(36) 0.035(2) 0.063(3) 0.039(2) 0.001(2) 0.015(2) -0.001(2)
C(37) 0.024(2) 0.022(2) 0.032(2) 0.003(1) 0.006(2) 0.002(1)
C(38) 0.056(3) 0.043(3) 0.076(3) 0.005(2) 0.044(3) -0.012(2)
C(39) 0.034(2) 0.037(2) 0.051(2) 0.002(2) 0.009(2) -0.002(2)
C(40) 0.028(2) 0.056(3) 0.066(3) 0.007(2) -0.004(2) -0.011(2)
C(41) 0.022(2) 0.044(2) 0.026(2) -0.011(2) -0.007(2) -0.001(2)
C(42) 0.029(2) 0.101(4) 0.051(3) -0.013(2) 0.009(2) -0.023(2)
C(43) 0.037(2) 0.063(3) 0.042(2) -0.019(2) -0.010(2) -0.005(2)
C(44) 0.035(2) 0.065(3) 0.060(3) -0.022(2) -0.023(2) 0.009(2)
C(45) 0.028(2) 0.025(2) 0.026(2) 0.009(1) -0.007(2) -0.007(2)
C(46) 0.032(2) 0.035(2) 0.063(3) -0.013(2) 0.024(2) -0.016(2)
C(48) 0.059(3) 0.069(4) 0.236(7) 0.079(4) 0.102(5) 0.027(3)
C(49) 0.024(2) 0.053(2) 0.022(2) 0.002(2) 0.001(2) 0.013(2)
C(50) 0.023(2) 0.025(2) 0.036(2) -0.004(1) -0.005(2) 0.008(1)
C(51) 0.023(2) 0.019(2) 0.020(2) 0.003(1) 0.004(1) 0.002(1)
C(52) 0.026(2) 0.034(2) 0.023(2) 0.005(1) 0.006(2) 0.001(2)
C(53) 0.040(2) 0.026(2) 0.027(2) -0.002(1) 0.008(2) 0.005(2)
C(54) 0.015(2) 0.021(2) 0.018(2) -0.001(1) -0.001(1) -0.004(1)
C(55) 0.023(2) 0.022(2) 0.014(1) 0.002(1) 0.009(1) -0.002(1)
C(56) 0.026(2) 0.017(2) 0.024(2) 0.004(1) 0.004(2) -0.001(1)
C(57) 0.021(2) 0.025(2) 0.020(2) -0.007(1) -0.001(1) 0.002(1)
C(58) 0.029(2) 0.028(2) 0.020(2) 0.006(1) 0.014(2) 0.000(1)
C(59) 0.033(2) 0.015(2) 0.026(2) 0.004(1) 0.009(2) -0.003(1)
C(60) 0.025(2) 0.009(2) 0.023(2) -0.000(1) -0.001(1) 0.006(1)
C(61) 0.021(2) 0.024(2) 0.025(2) -0.003(1) 0.003(2) -0.000(1)
C(62) 0.023(2) 0.025(2) 0.036(2) -0.005(2) 0.004(2) 0.003(1)
C(63) 0.036(2) 0.016(2) 0.022(2) -0.005(1) -0.005(2) 0.010(2)
C(64) 0.033(2) 0.019(2) 0.019(2) -0.000(1) 0.009(2) 0.002(1)
C(65) 0.023(2) 0.014(2) 0.023(2) -0.000(1) 0.003(1) 0.003(1)
C(66) 0.065(3) 0.052(3) 0.047(2) -0.002(2) -0.010(2) 0.016(2)
C(67) 0.043(2) 0.035(2) 0.043(2) -0.003(2) 0.017(2) -0.003(2)
C(68) 0.031(3) 0.266(9) 0.060(3) -0.072(4) 0.018(3) -0.037(4)
C(47) 0.011(4) 0.030(5) 0.073(6) 0.012(4) 0.015(4) -0.005(3)
C(70) 0.025(4) 0.033(5) 0.047(5) 0.019(4) 0.015(4) 0.004(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) C(67) 1.756(4)
Cl(2) C(67) 1.744(4)
Cl(3) C(67) 1.770(4)
Cl(4) C(66) 1.741(5)
Cl(5) C(66) 1.729(4)
Cl(6) C(66) 1.710(5)
Cl(7) C(68) 1.758(5)
Cl(8) C(68) 1.623(6)
Cl(9) C(68) 1.589(5)
O(1) C(25) 1.389(4)
O(1) C(45) 1.448(4)
O(2) C(46) 1.356(5)
O(2) C(47) 1.440(7)
O(2) C(70) 1.593(8)
O(3) C(48) 1.438(6)
O(3) C(49) 1.416(4)
O(4) C(27) 1.391(3)
O(4) C(50) 1.445(4)
O(5) C(26) 1.377(3)
O(6) C(28) 1.369(4)
O(7) C(57) 1.373(4)
O(8) C(63) 1.377(4)
C(1) C(2) 1.530(4)
C(1) C(24) 1.373(4)
C(1) C(25) 1.392(4)
C(2) C(3) 1.526(4)
C(3) C(4) 1.391(4)
C(3) C(28) 1.383(4)
C(4) C(5) 1.402(4)
C(5) C(6) 1.382(4)
C(5) C(33) 1.530(4)
C(6) C(7) 1.391(4)
C(7) C(8) 1.515(4)
C(7) C(28) 1.410(4)
C(8) C(9) 1.515(4)
C(9) C(10) 1.395(4)
C(9) C(27) 1.383(4)
C(10) C(11) 1.389(4)
C(11) C(12) 1.415(4)
C(11) C(37) 1.526(4)
C(12) C(13) 1.387(4)
C(13) C(14) 1.527(4)
C(13) C(27) 1.391(4)
C(14) C(15) 1.505(4)
C(15) C(16) 1.392(4)
C(15) C(26) 1.398(4)
C(16) C(17) 1.396(4)
C(17) C(18) 1.393(4)
C(17) C(41) 1.521(4)
C(18) C(19) 1.392(4)
C(19) C(20) 1.522(4)
C(19) C(26) 1.398(4)
C(20) C(21) 1.521(4)
C(21) C(22) 1.386(4)
C(21) C(25) 1.406(4)
C(22) C(23) 1.408(4)
C(23) C(24) 1.400(4)
C(23) C(29) 1.520(4)
C(29) C(30) 1.523(5)
C(29) C(31) 1.551(5)
C(29) C(32) 1.547(5)
C(33) C(34) 1.529(5)
C(33) C(35) 1.548(5)
C(33) C(36) 1.535(5)
C(37) C(38) 1.526(5)
C(37) C(39) 1.524(5)
C(37) C(40) 1.530(5)
C(41) C(42) 1.543(5)
C(41) C(43) 1.526(5)
C(41) C(44) 1.505(5)
C(45) C(46) 1.457(5)
C(48) C(47) 1.313(9)
C(48) C(70) 1.24(1)
C(49) C(50) 1.495(5)
C(51) C(52) 1.539(4)
C(51) C(53) 1.522(4)
C(51) C(54) 1.530(4)
C(51) C(60) 1.524(4)
C(54) C(55) 1.400(4)
C(54) C(59) 1.384(4)
C(55) C(56) 1.384(4)
C(56) C(55) 1.384(4)
C(56) C(57) 1.390(4)
C(57) C(56) 1.390(4)
C(57) C(58) 1.372(4)
C(58) C(59) 1.405(4)
C(60) C(61) 1.406(4)
C(60) C(65) 1.391(4)
C(61) C(62) 1.365(4)
C(62) C(63) 1.390(5)
C(63) C(64) 1.362(5)
C(64) C(65) 1.402(4)
C(47) C(70) 1.12(1)
C(2) H(1) 0.9499
C(2) H(2) 0.9500
C(4) H(3) 0.9501
C(6) H(4) 0.9501
C(8) H(5) 0.9499
C(8) H(6) 0.9500
C(10) H(7) 0.9501
C(12) H(8) 0.9501
C(14) H(9) 0.9500
C(14) H(10) 0.9501
C(16) H(11) 0.9500
C(18) H(12) 0.9500
C(20) H(13) 0.9500
C(20) H(14) 0.9502
C(22) H(15) 0.9499
C(24) H(16) 0.9499
C(30) H(17) 0.9500
C(30) H(18) 0.9500
C(30) H(19) 0.9500
C(31) H(20) 0.9499
C(31) H(21) 0.9500
C(31) H(22) 0.9500
C(32) H(23) 0.9500
C(32) H(24) 0.9500
C(32) H(25) 0.9499
C(34) H(26) 0.9499
C(34) H(27) 0.9500
C(34) H(28) 0.9500
C(35) H(29) 0.9500
C(35) H(30) 0.9501
C(35) H(31) 0.9500
C(36) H(32) 0.9500
C(36) H(33) 0.9500
C(36) H(34) 0.9499
C(38) H(35) 0.9500
C(38) H(36) 0.9500
C(38) H(37) 0.9500
C(39) H(38) 0.9500
C(39) H(39) 0.9501
C(39) H(40) 0.9501
C(40) H(41) 0.9500
C(40) H(42) 0.9499
C(40) H(43) 0.9500
C(42) H(44) 0.9501
C(42) H(45) 0.9501
C(42) H(46) 0.9500
C(43) H(47) 0.9501
C(43) H(48) 0.9500
C(43) H(49) 0.9500
C(44) H(50) 0.9500
C(44) H(51) 0.9500
C(44) H(52) 0.9500
C(45) H(53) 0.9499
C(45) H(54) 0.9501
C(46) H(55) 0.9501
C(46) H(56) 0.9500
C(48) H(59) 0.9501
C(48) H(60) 0.9500
C(49) H(61) 0.9501
C(49) H(62) 0.9499
C(50) H(63) 0.9499
C(50) H(64) 0.9499
C(52) H(65) 0.9500
C(52) H(66) 0.9501
C(52) H(68) 0.9500
C(53) H(67) 0.9501
C(53) H(69) 0.9499
C(53) H(70) 0.9499
C(55) H(74) 0.9500
C(56) H(73) 0.9500
C(58) H(72) 0.9500
C(59) H(71) 0.9500
C(61) H(75) 0.9500
C(62) H(76) 0.9500
C(64) H(77) 0.9500
C(65) H(78) 0.9499
C(66) H(79) 0.9501
C(67) H(80) 0.9500
C(68) H(81) 0.9500
H(48) C(43) 0.9500
H(73) C(56) 0.9500