#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:24:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178387 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/09/4020960.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_4020960
loop_
_publ_author_name
'Fijs W. B. van Leeuwen'
'Hans Beijleveld'
'Huub Kooijman'
'Anthony L. Spek'
'Willem Verboom'
'David N. Reinhoudt'
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C52 H70 O8 S4'
_chemical_formula_sum            'C52 H70 O8 S4'
_chemical_formula_weight         951.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2781(10)
_cell_length_b                   12.2052(15)
_cell_length_c                   28.622(2)
_cell_measurement_temperature    150
_cell_volume                     5197.9(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.216
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4020960
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_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani 0.37655(6) 0.97739(7) 0.06573(3) 1.000 0.0329(3) . .
S2 S Uani 0.40933(5) 0.83389(7) 0.25157(3) 1.000 0.0304(3) . .
S3 S Uani 0.16879(6) 0.49821(7) 0.18724(3) 1.000 0.0308(3) . .
S4 S Uani 0.11322(6) 0.66273(8) 0.00394(3) 1.000 0.0359(3) . .
O41 O Uani 0.32823(14) 0.96027(17) 0.16220(8) 1.000 0.0290(7) . .
O44 O Uani 0.21375(19) 1.1488(2) 0.13780(10) 1.000 0.0527(10) . .
O47A O Uiso 0.0527(4) 1.1373(4) 0.06121(19) 0.563(4) 0.0623(16) . .
O50A O Uiso -0.1214(4) 0.9477(5) 0.0677(2) 0.563(4) 0.0693(17) . .
O53 O Uani -0.10683(18) 0.7173(2) 0.08582(12) 1.000 0.0575(10) . .
O56 O Uani 0.06952(14) 0.61924(19) 0.10013(8) 1.000 0.0321(7) . .
O61 O Uani 0.35049(14) 0.61233(18) 0.20828(8) 1.000 0.0295(7) . .
O71 O Uani 0.23852(14) 0.80545(19) 0.07829(7) 1.000 0.0305(7) . .
C1 C Uani 0.4298(2) 0.8935(3) 0.11505(11) 1.000 0.0280(9) . .
C2 C Uani 0.5054(2) 0.8322(3) 0.11250(11) 1.000 0.0306(10) . .
C3 C Uani 0.5534(2) 0.7723(3) 0.15113(12) 1.000 0.0314(10) . .
C4 C Uani 0.5199(2) 0.7720(3) 0.19300(11) 1.000 0.0296(10) . .
C5 C Uani 0.4444(2) 0.8325(3) 0.19630(11) 1.000 0.0269(9) . .
C6 C Uani 0.4002(2) 0.8968(3) 0.15775(11) 1.000 0.0255(9) . .
C7 C Uani 0.6421(2) 0.7142(3) 0.15040(14) 1.000 0.0417(11) . .
C8 C Uani 0.6557(3) 0.7011(5) 0.09949(17) 1.000 0.0725(19) . .
C9 C Uani 0.6443(3) 0.5982(4) 0.17191(17) 1.000 0.0615(17) . .
C10 C Uani 0.7189(3) 0.7805(5) 0.1815(2) 1.000 0.078(2) . .
C11 C Uani 0.2976(2) 0.7812(3) 0.23504(10) 1.000 0.0254(9) . .
C12 C Uani 0.2269(2) 0.8448(3) 0.24343(11) 1.000 0.0283(10) . .
C13 C Uani 0.1393(2) 0.8055(3) 0.23495(11) 1.000 0.0283(9) . .
C14 C Uani 0.1243(2) 0.6999(3) 0.21648(11) 1.000 0.0279(10) . .
C15 C Uani 0.1935(2) 0.6347(3) 0.20796(11) 1.000 0.0262(9) . .
C16 C Uani 0.2815(2) 0.6751(3) 0.21780(10) 1.000 0.0252(9) . .
C17 C Uani 0.0608(2) 0.8744(3) 0.24434(13) 1.000 0.0354(11) . .
C18A C Uiso 0.0924(5) 0.9801(6) 0.2709(3) 0.669(5) 0.065(2) . .
C19A C Uiso 0.0098(6) 0.8082(7) 0.2738(3) 0.669(5) 0.081(2) . .
C20A C Uiso -0.0001(6) 0.9059(7) 0.1967(3) 0.669(5) 0.079(2) . .
C21 C Uani 0.1978(2) 0.5060(2) 0.13054(11) 1.000 0.0261(9) . .
C22 C Uani 0.2755(2) 0.4538(3) 0.12418(12) 1.000 0.0294(10) . .
C23 C Uani 0.3024(2) 0.4602(3) 0.08120(12) 1.000 0.0322(10) . .
C24 C Uani 0.2503(2) 0.5224(3) 0.04480(12) 1.000 0.0332(11) . .
C25 C Uani 0.1734(2) 0.5762(3) 0.05040(11) 1.000 0.0287(10) . .
C26 C Uani 0.1452(2) 0.5667(2) 0.09331(12) 1.000 0.0273(9) . .
C27 C Uani 0.3897(3) 0.4058(4) 0.07512(14) 1.000 0.0471(14) . .
C28B C Uiso 0.4520(7) 0.3756(10) 0.1252(3) 0.509(13) 0.0510 . .
C29B C Uiso 0.4400(7) 0.4673(10) 0.0499(4) 0.509(13) 0.0560 . .
C30B C Uiso 0.3594(9) 0.2938(12) 0.0444(5) 0.509(13) 0.0840 . .
C31 C Uani 0.2018(2) 0.7492(3) -0.00467(11) 1.000 0.0288(10) . .
C32 C Uani 0.2183(2) 0.7562(3) -0.05070(11) 1.000 0.0330(10) . .
C33 C Uani 0.2837(2) 0.8252(3) -0.06094(11) 1.000 0.0327(10) . .
C34 C Uani 0.3331(2) 0.8875(3) -0.02360(12) 1.000 0.0322(10) . .
C35 C Uani 0.3173(2) 0.8830(3) 0.02280(11) 1.000 0.0274(9) . .
C36 C Uani 0.2512(2) 0.8138(3) 0.03268(11) 1.000 0.0266(9) . .
C37 C Uani 0.3003(3) 0.8286(4) -0.11199(12) 1.000 0.0457(13) . .
C38 C Uani 0.3835(3) 0.8938(5) -0.11391(15) 1.000 0.072(2) . .
C39 C Uani 0.3117(3) 0.7091(4) -0.12790(15) 1.000 0.0623(18) . .
C40 C Uani 0.2180(3) 0.8790(4) -0.14638(13) 1.000 0.0553(15) . .
C42 C Uani 0.3542(2) 1.0707(3) 0.17565(14) 1.000 0.0389(11) . .
C43 C Uani 0.2738(3) 1.1336(3) 0.18135(14) 1.000 0.0460(12) . .
C45A C Uiso 0.1379(4) 1.2116(7) 0.1369(2) 0.563(4) 0.043(2) . .
C46A C Uiso 0.0862(5) 1.2344(6) 0.0883(2) 0.563(4) 0.0509(19) . .
C48A C Uiso -0.0040(5) 1.0799(6) 0.0820(3) 0.563(4) 0.0417(17) . .
C49A C Uiso -0.0649(5) 1.0066(6) 0.0469(3) 0.563(4) 0.0473(18) . .
C51A C Uiso -0.1689(5) 0.8636(6) 0.0380(3) 0.563(4) 0.055(2) . .
C52A C Uiso -0.1212(6) 0.7553(6) 0.0419(3) 0.563(4) 0.053(2) . .
C54 C Uani -0.0883(2) 0.6073(3) 0.09754(16) 1.000 0.0489(15) . .
C55 C Uani -0.0110(2) 0.5582(3) 0.08074(15) 1.000 0.0417(11) . .
C62 C Uani 0.3939(3) 0.5434(3) 0.24702(14) 1.000 0.0458(12) . .
C72 C Uani 0.1653(2) 0.8704(3) 0.08775(13) 1.000 0.0407(11) . .
C45B C Uiso 0.1361(5) 1.2069(8) 0.1505(4) 0.437(4) 0.0430 . .
C46B C Uiso 0.0597(5) 1.1973(7) 0.1059(3) 0.437(4) 0.0510 . .
C48B C Uiso -0.0252(6) 1.0597(7) 0.0606(3) 0.437(4) 0.0420 . .
C49B C Uiso -0.0701(6) 0.9483(7) 0.0624(3) 0.437(4) 0.0470 . .
C51B C Uiso -0.1764(6) 0.8333(7) 0.0150(4) 0.437(4) 0.0550 . .
C52B C Uiso -0.1340(8) 0.7241(8) 0.0316(3) 0.437(4) 0.0530 . .
C29A C Uiso 0.4532(7) 0.5079(10) 0.0645(4) 0.491(13) 0.056(3) . .
O47B O Uiso 0.0202(5) 1.0919(6) 0.1066(3) 0.437(4) 0.0620 . .
O50B O Uiso -0.1166(5) 0.9199(6) 0.0175(3) 0.437(4) 0.0690 . .
C18B C Uiso 0.0683(10) 0.8819(13) 0.2990(5) 0.331(5) 0.0650 . .
C19B C Uiso -0.0320(11) 0.8224(14) 0.2260(7) 0.331(5) 0.0810 . .
C20B C Uiso 0.0658(12) 0.9931(14) 0.2294(7) 0.331(5) 0.0790 . .
C28A C Uiso 0.4334(7) 0.3364(10) 0.1180(4) 0.491(13) 0.051(3) . .
C30A C Uiso 0.3766(10) 0.3348(13) 0.0335(5) 0.491(13) 0.084(4) . .
H9B H Uiso 0.59450 0.55480 0.15320 1.000 0.0920 calc R
H2 H Uiso 0.52490 0.83130 0.08320 1.000 0.0370 calc R
H4 H Uiso 0.54960 0.72940 0.21970 1.000 0.0350 calc R
H8A H Uiso 0.71270 0.66340 0.10050 1.000 0.1080 calc R
H8B H Uiso 0.65700 0.77360 0.08490 1.000 0.1080 calc R
H8C H Uiso 0.60620 0.65810 0.08040 1.000 0.1080 calc R
H9A H Uiso 0.70150 0.56280 0.17100 1.000 0.0920 calc R
H20C H Uiso -0.02380 0.83940 0.17900 0.669(5) 0.1190 calc R
H22 H Uiso 0.31070 0.41280 0.14990 1.000 0.0350 calc R
H24 H Uiso 0.26770 0.52840 0.01510 1.000 0.0400 calc R
H28D H Uiso 0.41780 0.33260 0.14380 0.509(13) 0.0760 calc R
H28E H Uiso 0.47390 0.44290 0.14270 0.509(13) 0.0760 calc R
H28F H Uiso 0.50330 0.33240 0.12030 0.509(13) 0.0760 calc R
H29D H Uiso 0.49420 0.42640 0.04770 0.509(13) 0.0840 calc R
H29E H Uiso 0.45730 0.53680 0.06660 0.509(13) 0.0840 calc R
H29F H Uiso 0.40410 0.48200 0.01750 0.509(13) 0.0840 calc R
H30D H Uiso 0.32350 0.24810 0.06120 0.509(13) 0.1250 calc R
H30E H Uiso 0.41310 0.25330 0.04110 0.509(13) 0.1250 calc R
H30F H Uiso 0.32350 0.31280 0.01250 0.509(13) 0.1250 calc R
H32 H Uiso 0.18370 0.71240 -0.07560 1.000 0.0390 calc R
H34 H Uiso 0.37890 0.93450 -0.02960 1.000 0.0390 calc R
H38A H Uiso 0.39200 0.89420 -0.14680 1.000 0.1070 calc R
H38B H Uiso 0.43600 0.86030 -0.09260 1.000 0.1070 calc R
H38C H Uiso 0.37660 0.96920 -0.10350 1.000 0.1070 calc R
H39A H Uiso 0.25770 0.66690 -0.12670 1.000 0.0930 calc R
H39B H Uiso 0.36400 0.67600 -0.10630 1.000 0.0930 calc R
H39C H Uiso 0.32060 0.70890 -0.16070 1.000 0.0930 calc R
H40A H Uiso 0.16420 0.83630 -0.14500 1.000 0.0830 calc R
H40B H Uiso 0.22710 0.87780 -0.17920 1.000 0.0830 calc R
H40C H Uiso 0.21010 0.95480 -0.13680 1.000 0.0830 calc R
H42A H Uiso 0.38040 1.10520 0.15070 1.000 0.0460 calc R
H42B H Uiso 0.40020 1.07100 0.20620 1.000 0.0460 calc R
H43A H Uiso 0.24370 1.09370 0.20340 1.000 0.0560 calc R
H43B H Uiso 0.29310 1.20580 0.19580 1.000 0.0560 calc R
H45A H Uiso 0.15640 1.28180 0.15350 0.563(4) 0.0510 calc R
H45B H Uiso 0.09890 1.17280 0.15470 0.563(4) 0.0510 calc R
H46A H Uiso 0.03470 1.28200 0.09020 0.563(4) 0.0610 calc R
H46B H Uiso 0.12480 1.27540 0.07080 0.563(4) 0.0610 calc R
H48A H Uiso -0.04080 1.13170 0.09610 0.563(4) 0.0500 calc R
H48B H Uiso 0.03150 1.03490 0.10840 0.563(4) 0.0500 calc R
H49A H Uiso -0.10080 1.05180 0.02080 0.563(4) 0.0570 calc R
H49B H Uiso -0.02800 0.95570 0.03260 0.563(4) 0.0570 calc R
H51A H Uiso -0.18070 0.88840 0.00420 0.563(4) 0.0660 calc R
H51B H Uiso -0.22770 0.85300 0.04640 0.563(4) 0.0660 calc R
H52A H Uiso -0.15810 0.70220 0.01960 0.563(4) 0.0630 calc R
H52B H Uiso -0.06310 0.76410 0.03250 0.563(4) 0.0630 calc R
H54A H Uiso -0.14290 0.56380 0.08390 1.000 0.0590 calc R
H54B H Uiso -0.07630 0.59980 0.13290 1.000 0.0590 calc R
H55A H Uiso -0.00270 0.48090 0.09130 1.000 0.0500 calc R
H55B H Uiso -0.02360 0.55960 0.04530 1.000 0.0500 calc R
H62A H Uiso 0.44210 0.50200 0.23750 1.000 0.0690 calc R
H62B H Uiso 0.35000 0.49230 0.25500 1.000 0.0690 calc R
H62C H Uiso 0.41950 0.58860 0.27510 1.000 0.0690 calc R
H72A H Uiso 0.16130 0.85980 0.12110 1.000 0.0610 calc R
H72B H Uiso 0.10890 0.84740 0.06620 1.000 0.0610 calc R
H72C H Uiso 0.17620 0.94800 0.08230 1.000 0.0610 calc R
H9C H Uiso 0.63830 0.60310 0.20520 1.000 0.0920 calc R
H10A H Uiso 0.77630 0.74450 0.18170 1.000 0.1160 calc R
H10B H Uiso 0.71020 0.78480 0.21430 1.000 0.1160 calc R
H10C H Uiso 0.71920 0.85450 0.16830 1.000 0.1160 calc R
H12 H Uiso 0.23900 0.91720 0.25530 1.000 0.0340 calc R
H14 H Uiso 0.06480 0.67160 0.20950 1.000 0.0340 calc R
H18A H Uiso 0.12640 1.02340 0.25230 0.669(5) 0.0970 calc R
H18B H Uiso 0.13100 0.96280 0.30240 0.669(5) 0.0970 calc R
H18C H Uiso 0.04020 1.02220 0.27530 0.669(5) 0.0970 calc R
H19A H Uiso 0.04970 0.78990 0.30480 0.669(5) 0.1210 calc R
H19B H Uiso -0.01220 0.74060 0.25670 0.669(5) 0.1210 calc R
H19C H Uiso -0.04130 0.85100 0.27920 0.669(5) 0.1210 calc R
H20A H Uiso 0.03420 0.94820 0.17780 0.669(5) 0.1190 calc R
H20B H Uiso -0.05010 0.95040 0.20230 0.669(5) 0.1190 calc R
H18D H Uiso 0.12580 0.91560 0.31440 0.331(5) 0.0970 calc R
H18E H Uiso 0.06490 0.80820 0.31200 0.331(5) 0.0970 calc R
H18F H Uiso 0.01890 0.92670 0.30520 0.331(5) 0.0970 calc R
H19D H Uiso -0.03290 0.74940 0.24010 0.331(5) 0.1210 calc R
H19E H Uiso -0.04450 0.81610 0.19100 0.331(5) 0.1210 calc R
H19F H Uiso -0.07790 0.86840 0.23510 0.331(5) 0.1210 calc R
H20D H Uiso 0.12630 1.02160 0.24260 0.331(5) 0.1190 calc R
H20E H Uiso 0.02190 1.03660 0.24160 0.331(5) 0.1190 calc R
H20F H Uiso 0.05240 0.99790 0.19430 0.331(5) 0.1190 calc R
H28A H Uiso 0.44540 0.38180 0.14700 0.491(13) 0.0760 calc R
H28B H Uiso 0.49000 0.30620 0.11310 0.491(13) 0.0760 calc R
H28C H Uiso 0.39290 0.27630 0.12170 0.491(13) 0.0760 calc R
H29A H Uiso 0.46350 0.55920 0.09160 0.491(13) 0.0840 calc R
H29B H Uiso 0.42290 0.54610 0.03520 0.491(13) 0.0840 calc R
H29C H Uiso 0.51090 0.47920 0.06060 0.491(13) 0.0840 calc R
H30A H Uiso 0.43440 0.30290 0.03120 0.491(13) 0.1250 calc R
H30B H Uiso 0.35200 0.37750 0.00450 0.491(13) 0.1250 calc R
H30C H Uiso 0.33460 0.27600 0.03660 0.491(13) 0.1250 calc R
H45C H Uiso 0.15110 1.28460 0.15830 0.437(4) 0.0510 calc R
H45D H Uiso 0.11940 1.17170 0.17850 0.437(4) 0.0510 calc R
H46C H Uiso 0.01430 1.25520 0.10600 0.437(4) 0.0610 calc R
H46D H Uiso 0.08320 1.20590 0.07660 0.437(4) 0.0610 calc R
H48C H Uiso 0.01780 1.05500 0.03950 0.437(4) 0.0500 calc R
H48D H Uiso -0.07130 1.11500 0.04690 0.437(4) 0.0500 calc R
H49C H Uiso -0.02390 0.89220 0.07470 0.437(4) 0.0570 calc R
H49D H Uiso -0.11170 0.95200 0.08430 0.437(4) 0.0570 calc R
H51C H Uiso -0.21040 0.82560 -0.01870 0.437(4) 0.0660 calc R
H51D H Uiso -0.22010 0.85170 0.03460 0.437(4) 0.0660 calc R
H52C H Uiso -0.08030 0.71320 0.01830 0.437(4) 0.0630 calc R
H52D H Uiso -0.17720 0.66470 0.01930 0.437(4) 0.0630 calc R
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.784(3) . . yes
S1 C35 1.775(3) . . yes
S2 C5 1.782(3) . . yes
S2 C11 1.785(3) . . yes
S3 C15 1.780(4) . . yes
S3 C21 1.779(3) . . yes
S4 C25 1.782(3) . . yes
S4 C31 1.777(3) . . yes
O41 C6 1.374(4) . . yes
O41 C42 1.433(4) . . yes
O44 C43 1.382(5) . . yes
O44 C45A 1.385(8) . . yes
O44 C45B 1.496(9) . . yes
O47A C46A 1.445(9) . . yes
O47A C48A 1.353(10) . . yes
O47B C48B 1.398(12) . . yes
O47B C46B 1.423(11) . . yes
O50A C49A 1.360(10) . . yes
O50A C51A 1.422(10) . . yes
O50B C51B 1.388(12) . . yes
O50B C49B 1.365(12) . . yes
O53 C52A 1.311(9) . . yes
O53 C52B 1.515(9) . . yes
O53 C54 1.397(4) . . yes
O56 C55 1.438(4) . . yes
O56 C26 1.374(4) . . yes
O61 C16 1.379(4) . . yes
O61 C62 1.429(4) . . yes
O71 C36 1.366(4) . . yes
O71 C72 1.446(4) . . yes
C1 C2 1.392(5) . . no
C1 C6 1.397(4) . . no
C2 C3 1.388(5) . . no
C3 C4 1.406(5) . . no
C3 C7 1.534(5) . . no
C4 C5 1.391(5) . . no
C5 C6 1.397(5) . . no
C7 C10 1.533(6) . . no
C7 C8 1.526(6) . . no
C7 C9 1.541(6) . . no
C11 C16 1.388(5) . . no
C11 C12 1.395(5) . . no
C12 C13 1.390(5) . . no
C13 C14 1.392(5) . . no
C13 C17 1.538(5) . . no
C14 C15 1.388(5) . . no
C15 C16 1.399(5) . . no
C17 C19A 1.506(9) . . no
C17 C20A 1.516(9) . . no
C17 C18A 1.519(8) . . no
C17 C20B 1.517(18) . . no
C17 C18B 1.545(14) . . no
C17 C19B 1.533(18) . . no
C21 C22 1.395(4) . . no
C21 C26 1.393(4) . . no
C22 C23 1.385(5) . . no
C23 C27 1.535(6) . . no
C23 C24 1.385(5) . . no
C24 C25 1.387(5) . . no
C25 C26 1.396(5) . . no
C27 C29A 1.649(13) . . no
C27 C30A 1.450(15) . . no
C27 C28A 1.516(12) . . no
C27 C28B 1.574(10) . . no
C27 C29B 1.388(12) . . no
C27 C30B 1.634(15) . . no
C31 C32 1.399(4) . . no
C31 C36 1.403(5) . . no
C32 C33 1.388(5) . . no
C33 C37 1.539(5) . . no
C33 C34 1.387(5) . . no
C34 C35 1.404(5) . . no
C35 C36 1.394(5) . . no
C37 C38 1.511(7) . . no
C37 C39 1.550(7) . . no
C37 C40 1.538(6) . . no
C42 C43 1.489(6) . . no
C45A C46A 1.462(8) . . no
C45B C46B 1.526(13) . . no
C48A C49A 1.500(11) . . no
C48B C49B 1.529(12) . . no
C51A C52A 1.501(11) . . no
C51B C52B 1.511(13) . . no
C54 C55 1.498(5) . . no
C2 H2 0.9516 . . no
C4 H4 0.9502 . . no
C8 H8A 0.9795 . . no
C8 H8B 0.9806 . . no
C8 H8C 0.9789 . . no
C9 H9A 0.9805 . . no
C9 H9B 0.9805 . . no
C9 H9C 0.9795 . . no
C10 H10A 0.9797 . . no
C10 H10B 0.9790 . . no
C10 H10C 0.9794 . . no
C12 H12 0.9497 . . no
C14 H14 0.9503 . . no
C18A H18A 0.9788 . . no
C18A H18B 0.9818 . . no
C18A H18C 0.9806 . . no
C18B H18F 0.9803 . . no
C18B H18D 0.9795 . . no
C18B H18E 0.9793 . . no
C19A H19A 0.9814 . . no
C19A H19B 0.9791 . . no
C19A H19C 0.9803 . . no
C19B H19D 0.9795 . . no
C19B H19E 0.9793 . . no
C19B H19F 0.9786 . . no
C20A H20A 0.9811 . . no
C20A H20B 0.9797 . . no
C20A H20C 0.9815 . . no
C20B H20D 0.9796 . . no
C20B H20F 0.9804 . . no
C20B H20E 0.9798 . . no
C22 H22 0.9496 . . no
C24 H24 0.9493 . . no
C28A H28A 0.9801 . . no
C28A H28B 0.9790 . . no
C28A H28C 0.9808 . . no
C28B H28D 0.9789 . . no
C28B H28E 0.9805 . . no
C28B H28F 0.9808 . . no
C29A H29A 0.9813 . . no
C29A H29B 0.9791 . . no
C29A H29C 0.9782 . . no
C29B H29D 0.9811 . . no
C29B H29E 0.9801 . . no
C29B H29F 0.9809 . . no
C30A H30B 0.9799 . . no
C30A H30C 0.9801 . . no
C30A H30A 0.9809 . . no
C30B H30D 0.9813 . . no
C30B H30E 0.9806 . . no
C30B H30F 0.9803 . . no
C32 H32 0.9498 . . no
C34 H34 0.9501 . . no
C38 H38A 0.9791 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9803 . . no
C39 H39A 0.9798 . . no
C39 H39C 0.9787 . . no
C39 H39B 0.9796 . . no
C40 H40B 0.9804 . . no
C40 H40C 0.9801 . . no
C40 H40A 0.9816 . . no
C42 H42A 0.9886 . . no
C42 H42B 0.9897 . . no
C43 H43A 0.9893 . . no
C43 H43B 0.9895 . . no
C45A H45B 0.9883 . . no
C45A H45A 0.9893 . . no
C45B H45D 0.9924 . . no
C45B H45C 0.9892 . . no
C46A H46B 0.9916 . . no
C46A H46A 0.9894 . . no
C46B H46D 0.9899 . . no
C46B H46C 0.9907 . . no
C48A H48B 0.9903 . . no
C48A H48A 0.9908 . . no
C48B H48C 0.9898 . . no
C48B H48D 0.9899 . . no
C49A H49A 0.9885 . . no
C49A H49B 0.9880 . . no
C49B H49D 0.9898 . . no
C49B H49C 0.9890 . . no
C51A H51B 0.9898 . . no
C51A H51A 0.9904 . . no
C51B H51C 0.9907 . . no
C51B H51D 0.9904 . . no
C52A H52B 0.9901 . . no
C52A H52A 0.9909 . . no
C52B H52D 0.9898 . . no
C52B H52C 0.9887 . . no
C54 H54A 0.9911 . . no
C54 H54B 0.9910 . . no
C55 H55B 0.9888 . . no
C55 H55A 0.9900 . . no
C62 H62C 0.9801 . . no
C62 H62A 0.9813 . . no
C62 H62B 0.9801 . . no
C72 H72C 0.9803 . . no
C72 H72A 0.9788 . . no
C72 H72B 0.9800 . . no
