data_2202280
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1544
_journal_page_last  o1545
_publ_section_title
;
2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
;
loop_
_publ_author_name
  'David J. Bray'
  'Leonard F. Lindoy'
  'John C. McMurtrie'
_chemical_name_common
;
2,4,6-Trimethyl-1,3,5-tris(phenoxymethyl)benzene
;
_chemical_formula_moiety  'C30 H30 O3'
_chemical_formula_sum  'C30 H30 O3'
_chemical_formula_iupac  'C30 H30 O3'
_chemical_formula_weight  438.54
_chemical_melting_point  441
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  16.103(3)
_cell_length_b  10.8827(19)
_cell_length_c  27.396(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4801.1(15)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.08567(11) 0.16262(15) 0.53058(7) 0.0230(3) Uani d . 1 . . C
  C2 0.13810(11) 0.12215(16) 0.49297(7) 0.0247(4) Uani d . 1 . . C
  C3 0.10365(11) 0.08017(16) 0.44922(7) 0.0237(4) Uani d . 1 . . C
  C4 0.01746(11) 0.06959(16) 0.44408(7) 0.0237(4) Uani d . 1 . . C
  C5 -0.03460(11) 0.11028(16) 0.48195(7) 0.0231(4) Uani d . 1 . . C
  C6 -0.00099(11) 0.16111(16) 0.52486(7) 0.0231(3) Uani d . 1 . . C
  C7 0.12463(12) 0.20614(17) 0.57766(7) 0.0273(4) Uani d . 1 . . C
  H7A 0.0829 0.2055 0.6042 0.033 Uiso calc R 1 . . H
  H7B 0.1709 0.1511 0.5870 0.033 Uiso calc R 1 . . H
  C8 0.20959(12) 0.37456(17) 0.60412(7) 0.0256(4) Uani d . 1 . . C
  C9 0.23395(13) 0.31191(18) 0.64613(7) 0.0287(4) Uani d . 1 . . C
  H9 0.2117 0.2331 0.6533 0.034 Uiso calc R 1 . . H
  C10 0.29142(13) 0.3665(2) 0.67747(8) 0.0327(4) Uani d . 1 . . C
  H10 0.3090 0.3240 0.7059 0.039 Uiso calc R 1 . . H
  C11 0.32299(13) 0.48202(19) 0.66753(9) 0.0328(4) Uani d . 1 . . C
  H11 0.3625 0.5183 0.6889 0.039 Uiso calc R 1 . . H
  C12 0.29670(13) 0.54464(19) 0.62628(8) 0.0327(4) Uani d . 1 . . C
  H12 0.3175 0.6247 0.6198 0.039 Uiso calc R 1 . . H
  C13 0.24050(13) 0.49180(18) 0.59452(8) 0.0293(4) Uani d . 1 . . C
  H13 0.2229 0.5351 0.5662 0.035 Uiso calc R 1 . . H
  C14 0.23115(12) 0.12228(19) 0.50043(9) 0.0329(4) Uani d . 1 . . C
  H14A 0.2587 0.0996 0.4698 0.049 Uiso calc R 1 . . H
  H14B 0.2458 0.0628 0.5259 0.049 Uiso calc R 1 . . H
  H14C 0.2493 0.2045 0.5104 0.049 Uiso calc R 1 . . H
  C15 0.15924(13) 0.04335(17) 0.40746(8) 0.0288(4) Uani d . 1 . . C
  H15A 0.1317 0.0610 0.3759 0.035 Uiso calc R 1 . . H
  H15B 0.2120 0.0898 0.4088 0.035 Uiso calc R 1 . . H
  C16 0.22543(11) -0.14066(18) 0.37773(7) 0.0250(4) Uani d . 1 . . C
  C17 0.26544(12) -0.07813(19) 0.34035(8) 0.0291(4) Uani d . 1 . . C
  H17 0.2598 0.0084 0.3373 0.035 Uiso calc R 1 . . H
  C18 0.31395(14) -0.1443(2) 0.30743(8) 0.0370(5) Uani d . 1 . . C
  H18 0.3414 -0.1025 0.2816 0.044 Uiso calc R 1 . . H
  C19 0.32254(15) -0.2704(2) 0.31201(10) 0.0394(5) Uani d . 1 . . C
  H19 0.3561 -0.3146 0.2895 0.047 Uiso calc R 1 . . H
  C20 0.28221(14) -0.3320(2) 0.34935(9) 0.0359(5) Uani d . 1 . . C
  H20 0.2877 -0.4186 0.3522 0.043 Uiso calc R 1 . . H
  C21 0.23389(13) -0.26767(18) 0.38251(8) 0.0297(4) Uani d . 1 . . C
  H21 0.2067 -0.3098 0.4083 0.036 Uiso calc R 1 . . H
  C22 -0.01893(13) 0.0150(2) 0.39809(8) 0.0336(4) Uani d . 1 . . C
  H22A 0.0177 -0.0501 0.3860 0.050 Uiso calc R 1 . . H
  H22B -0.0243 0.0793 0.3732 0.050 Uiso calc R 1 . . H
  H22C -0.0738 -0.0195 0.4053 0.050 Uiso calc R 1 . . H
  C23 -0.12694(11) 0.10070(18) 0.47452(8) 0.0272(4) Uani d . 1 . . C
  H23A -0.1427 0.0152 0.4664 0.033 Uiso calc R 1 . . H
  H23B -0.1568 0.1257 0.5045 0.033 Uiso calc R 1 . . H
  C24 -0.21806(11) 0.15833(17) 0.40872(7) 0.0255(4) Uani d . 1 . . C
  C25 -0.21837(13) 0.20070(19) 0.36070(8) 0.0306(4) Uani d . 1 . . C
  H25 -0.1712 0.2419 0.3479 0.037 Uiso calc R 1 . . H
  C26 -0.28781(15) 0.1825(2) 0.33182(8) 0.0381(5) Uani d . 1 . . C
  H26 -0.2882 0.2117 0.2992 0.046 Uiso calc R 1 . . H
  C27 -0.35657(14) 0.1221(2) 0.35008(9) 0.0405(5) Uani d . 1 . . C
  H27 -0.4038 0.1087 0.3300 0.049 Uiso calc R 1 . . H
  C28 -0.35602(13) 0.0814(2) 0.39801(9) 0.0391(5) Uani d . 1 . . C
  H28 -0.4035 0.0406 0.4107 0.047 Uiso calc R 1 . . H
  C29 -0.28719(13) 0.09914(19) 0.42772(8) 0.0312(4) Uani d . 1 . . C
  H29 -0.2874 0.0712 0.4606 0.037 Uiso calc R 1 . . H
  C30 -0.05678(13) 0.2138(2) 0.56444(8) 0.0315(4) Uani d . 1 . . C
  H30A -0.0270 0.2788 0.5820 0.047 Uiso calc R 1 . . H
  H30B -0.0722 0.1485 0.5873 0.047 Uiso calc R 1 . . H
  H30C -0.1070 0.2481 0.5495 0.047 Uiso calc R 1 . . H
  O1 0.15501(10) 0.32905(12) 0.57001(6) 0.0328(3) Uani d . 1 . . O
  O2 0.17507(9) -0.08620(12) 0.41203(5) 0.0310(3) Uani d . 1 . . O
  O3 -0.14717(8) 0.18239(12) 0.43453(5) 0.0280(3) Uani d . 1 . . O
  C31 0.16352(12) 0.84869(16) 0.56832(7) 0.0248(4) Uani d . 1 . . C
  C32 0.25055(11) 0.84839(16) 0.57408(7) 0.0246(4) Uani d . 1 . . C
  C33 0.28438(12) 0.89881(17) 0.61704(7) 0.0250(4) Uani d . 1 . . C
  C34 0.23280(12) 0.94274(16) 0.65454(7) 0.0249(4) Uani d . 1 . . C
  C35 0.14648(12) 0.93450(16) 0.64933(7) 0.0248(4) Uani d . 1 . . C
  C36 0.11150(11) 0.89024(16) 0.60568(7) 0.0248(4) Uani d . 1 . . C
  C37 0.12452(13) 0.80588(17) 0.52138(8) 0.0290(4) Uani d . 1 . . C
  H37A 0.0775 0.8601 0.5126 0.035 Uiso calc R 1 . . H
  H37B 0.1658 0.8086 0.4946 0.035 Uiso calc R 1 . . H
  C38 0.04205(12) 0.63497(17) 0.49417(7) 0.0266(4) Uani d . 1 . . C
  C39 0.01648(13) 0.69742(19) 0.45254(8) 0.0310(4) Uani d . 1 . . C
  H39 0.0375 0.7770 0.4455 0.037 Uiso calc R 1 . . H
  C40 -0.04039(14) 0.6418(2) 0.42121(8) 0.0353(5) Uani d . 1 . . C
  H40 -0.0589 0.6846 0.3930 0.042 Uiso calc R 1 . . H
  C41 -0.07018(13) 0.5252(2) 0.43064(9) 0.0357(5) Uani d . 1 . . C
  H41 -0.1092 0.4883 0.4092 0.043 Uiso calc R 1 . . H
  C42 -0.04290(13) 0.46233(19) 0.47160(9) 0.0347(5) Uani d . 1 . . C
  H42 -0.0624 0.3815 0.4778 0.042 Uiso calc R 1 . . H
  C43 0.01278(13) 0.51687(18) 0.50360(8) 0.0305(4) Uani d . 1 . . C
  H43 0.0309 0.4738 0.5318 0.037 Uiso calc R 1 . . H
  C44 0.30586(14) 0.7943(2) 0.53498(8) 0.0330(4) Uani d . 1 . . C
  H44A 0.3254 0.8600 0.5134 0.050 Uiso calc R 1 . . H
  H44B 0.2744 0.7340 0.5159 0.050 Uiso calc R 1 . . H
  H44C 0.3536 0.7539 0.5503 0.050 Uiso calc R 1 . . H
  C45 0.37721(12) 0.90291(18) 0.62502(8) 0.0290(4) Uani d . 1 . . C
  H45A 0.4070 0.8783 0.5949 0.035 Uiso calc R 1 . . H
  H45B 0.3950 0.9869 0.6341 0.035 Uiso calc R 1 . . H
  C46 0.46800(12) 0.83051(17) 0.68860(8) 0.0258(4) Uani d . 1 . . C
  C47 0.53837(12) 0.88547(19) 0.66937(8) 0.0308(4) Uani d . 1 . . C
  H47 0.5379 0.9187 0.6373 0.037 Uiso calc R 1 . . H
  C48 0.60990(13) 0.8911(2) 0.69802(9) 0.0373(5) Uani d . 1 . . C
  H48 0.6585 0.9286 0.6852 0.045 Uiso calc R 1 . . H
  C49 0.61137(14) 0.8431(2) 0.74455(9) 0.0397(5) Uani d . 1 . . C
  H49 0.6606 0.8478 0.7635 0.048 Uiso calc R 1 . . H
  C50 0.54088(14) 0.7882(2) 0.76359(9) 0.0372(5) Uani d . 1 . . C
  H50 0.5417 0.7551 0.7957 0.045 Uiso calc R 1 . . H
  C51 0.46905(13) 0.78158(18) 0.73564(8) 0.0308(4) Uani d . 1 . . C
  H51 0.4207 0.7437 0.7486 0.037 Uiso calc R 1 . . H
  C52 0.26994(14) 0.9984(2) 0.70038(8) 0.0350(5) Uani d . 1 . . C
  H52A 0.2823 0.9330 0.7239 0.052 Uiso calc R 1 . . H
  H52B 0.2303 1.0562 0.7148 0.052 Uiso calc R 1 . . H
  H52C 0.3213 1.0420 0.6921 0.052 Uiso calc R 1 . . H
  C53 0.09099(13) 0.97375(17) 0.69070(8) 0.0292(4) Uani d . 1 . . C
  H53A 0.0381 0.9274 0.6897 0.035 Uiso calc R 1 . . H
  H53B 0.1184 0.9577 0.7224 0.035 Uiso calc R 1 . . H
  C54 0.02557(12) 1.15971(18) 0.71888(7) 0.0253(4) Uani d . 1 . . C
  C55 0.01943(13) 1.28724(19) 0.71456(8) 0.0290(4) Uani d . 1 . . C
  H55 0.0479 1.3286 0.6890 0.035 Uiso calc R 1 . . H
  C56 -0.02808(14) 1.3533(2) 0.74738(8) 0.0345(4) Uani d . 1 . . C
  H56 -0.0318 1.4401 0.7445 0.041 Uiso calc R 1 . . H
  C57 -0.07033(15) 1.2933(2) 0.78457(9) 0.0375(5) Uani d . 1 . . C
  H57 -0.1031 1.3385 0.8071 0.045 Uiso calc R 1 . . H
  C58 -0.06407(13) 1.1677(2) 0.78836(8) 0.0355(5) Uani d . 1 . . C
  H58 -0.0933 1.1267 0.8137 0.043 Uiso calc R 1 . . H
  C59 -0.01617(12) 1.09907(18) 0.75621(7) 0.0286(4) Uani d . 1 . . C
  H59 -0.0120 1.0124 0.7596 0.034 Uiso calc R 1 . . H
  C60 0.01854(12) 0.8895(2) 0.59861(9) 0.0336(4) Uani d . 1 . . C
  H60A -0.0066 0.9542 0.6186 0.050 Uiso calc R 1 . . H
  H60B -0.0038 0.8095 0.6084 0.050 Uiso calc R 1 . . H
  H60C 0.0056 0.9044 0.5642 0.050 Uiso calc R 1 . . H
  O4 0.09552(10) 0.68150(12) 0.52841(6) 0.0330(3) Uani d . 1 . . O
  O5 0.39445(8) 0.81785(12) 0.66404(6) 0.0295(3) Uani d . 1 . . O
  O6 0.07544(9) 1.10330(12) 0.68500(5) 0.0307(3) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1 0.0274(9) 0.0190(8) 0.0226(9) -0.0021(6) -0.0022(7) 0.0041(7)
  C2 0.0228(8) 0.0207(8) 0.0307(10) -0.0016(6) -0.0017(7) 0.0054(7)
  C3 0.0249(9) 0.0192(8) 0.0271(9) 0.0018(6) 0.0030(7) 0.0032(7)
  C4 0.0268(9) 0.0196(8) 0.0247(9) 0.0014(7) -0.0017(7) 0.0002(7)
  C5 0.0234(8) 0.0212(8) 0.0246(9) 0.0001(6) -0.0015(7) 0.0018(7)
  C6 0.0259(8) 0.0207(8) 0.0227(9) -0.0003(6) 0.0004(7) 0.0029(7)
  C7 0.0337(10) 0.0252(9) 0.0232(10) -0.0075(7) -0.0069(8) 0.0036(7)
  C8 0.0259(9) 0.0259(9) 0.0249(9) -0.0014(7) -0.0048(7) -0.0001(7)
  C9 0.0310(10) 0.0280(9) 0.0272(9) -0.0052(8) -0.0051(8) 0.0050(8)
  C10 0.0320(10) 0.0372(10) 0.0289(11) -0.0009(8) -0.0083(8) 0.0034(8)
  C11 0.0260(9) 0.0349(10) 0.0375(11) -0.0026(8) -0.0094(8) -0.0040(9)
  C12 0.0302(10) 0.0280(9) 0.0400(12) -0.0051(8) -0.0027(9) -0.0006(8)
  C13 0.0329(10) 0.0249(9) 0.0302(10) -0.0015(7) -0.0033(8) 0.0039(7)
  C14 0.0217(9) 0.0368(10) 0.0402(12) -0.0022(8) -0.0017(8) 0.0077(9)
  C15 0.0315(9) 0.0250(9) 0.0298(10) 0.0008(7) 0.0065(8) 0.0011(8)
  C16 0.0228(8) 0.0301(9) 0.0221(9) 0.0017(7) 0.0002(7) -0.0014(7)
  C17 0.0262(9) 0.0323(10) 0.0288(10) -0.0009(7) 0.0028(7) 0.0002(8)
  C18 0.0336(11) 0.0469(12) 0.0305(11) -0.0011(9) 0.0094(9) 0.0010(9)
  C19 0.0352(12) 0.0455(13) 0.0375(13) 0.0065(9) 0.0094(10) -0.0091(10)
  C20 0.0342(11) 0.0331(10) 0.0406(12) 0.0063(8) 0.0004(9) -0.0043(9)
  C21 0.0304(10) 0.0301(10) 0.0286(10) 0.0023(7) 0.0038(8) 0.0003(8)
  C22 0.0351(11) 0.0378(11) 0.0279(10) 0.0040(8) -0.0047(8) -0.0079(8)
  C23 0.0239(9) 0.0288(9) 0.0287(9) 0.0003(7) -0.0020(8) 0.0027(8)
  C24 0.0227(8) 0.0253(8) 0.0283(9) 0.0032(7) -0.0025(7) -0.0021(7)
  C25 0.0302(10) 0.0329(10) 0.0288(10) 0.0013(8) 0.0028(8) 0.0014(8)
  C26 0.0430(12) 0.0405(12) 0.0309(11) 0.0035(9) -0.0072(9) 0.0012(9)
  C27 0.0350(11) 0.0450(12) 0.0414(12) -0.0019(9) -0.0143(9) -0.0009(10)
  C28 0.0259(10) 0.0442(12) 0.0472(14) -0.0042(8) -0.0041(9) 0.0031(10)
  C29 0.0269(9) 0.0360(10) 0.0307(10) -0.0020(8) 0.0008(8) 0.0019(8)
  C30 0.0335(10) 0.0350(10) 0.0259(10) 0.0018(8) 0.0043(8) -0.0032(8)
  O1 0.0440(8) 0.0240(7) 0.0304(8) -0.0076(6) -0.0161(7) 0.0048(6)
  O2 0.0363(7) 0.0252(7) 0.0314(8) 0.0049(5) 0.0131(6) 0.0027(6)
  O3 0.0236(6) 0.0281(6) 0.0323(7) -0.0016(5) -0.0047(6) 0.0035(6)
  C31 0.0281(9) 0.0210(8) 0.0253(9) -0.0032(7) -0.0047(7) 0.0056(7)
  C32 0.0269(9) 0.0200(8) 0.0269(9) -0.0008(7) 0.0004(7) 0.0039(7)
  C33 0.0244(9) 0.0227(8) 0.0278(10) -0.0001(7) -0.0017(7) 0.0045(7)
  C34 0.0280(9) 0.0208(8) 0.0258(9) 0.0000(7) -0.0022(7) 0.0026(7)
  C35 0.0270(9) 0.0197(8) 0.0278(10) 0.0000(7) 0.0011(7) 0.0038(7)
  C36 0.0235(8) 0.0203(8) 0.0307(10) -0.0025(6) -0.0019(7) 0.0060(7)
  C37 0.0351(10) 0.0237(9) 0.0281(10) -0.0062(7) -0.0051(8) 0.0054(8)
  C38 0.0254(9) 0.0274(9) 0.0270(9) -0.0001(7) -0.0038(7) 0.0000(8)
  C39 0.0332(10) 0.0273(9) 0.0325(10) -0.0018(8) -0.0063(8) 0.0032(8)
  C40 0.0343(11) 0.0375(11) 0.0340(12) 0.0027(8) -0.0106(9) 0.0036(9)
  C41 0.0275(9) 0.0380(11) 0.0415(12) -0.0028(8) -0.0096(9) -0.0049(9)
  C42 0.0311(10) 0.0291(10) 0.0438(12) -0.0063(8) -0.0036(9) -0.0007(9)
  C43 0.0314(10) 0.0284(9) 0.0316(10) -0.0019(7) -0.0045(8) 0.0030(8)
  C44 0.0339(11) 0.0350(10) 0.0302(11) 0.0002(8) 0.0029(9) -0.0013(9)
  C45 0.0251(9) 0.0313(10) 0.0306(10) -0.0023(7) -0.0032(8) 0.0053(8)
  C46 0.0230(8) 0.0246(8) 0.0299(10) 0.0028(7) -0.0017(7) -0.0056(7)
  C47 0.0284(10) 0.0349(10) 0.0292(10) -0.0002(8) -0.0016(8) -0.0005(8)
  C48 0.0251(10) 0.0413(11) 0.0456(13) -0.0026(8) -0.0035(9) -0.0028(10)
  C49 0.0331(11) 0.0424(12) 0.0435(13) 0.0023(9) -0.0136(9) -0.0039(10)
  C50 0.0417(12) 0.0376(11) 0.0324(11) 0.0042(9) -0.0052(9) 0.0007(9)
  C51 0.0299(10) 0.0286(9) 0.0338(11) 0.0035(7) 0.0008(8) 0.0007(8)
  C52 0.0384(11) 0.0341(10) 0.0324(11) 0.0023(8) -0.0077(9) -0.0044(9)
  C53 0.0324(10) 0.0242(9) 0.0309(10) -0.0006(7) 0.0058(8) 0.0046(8)
  C54 0.0224(8) 0.0303(9) 0.0231(9) 0.0000(7) -0.0001(7) 0.0007(7)
  C55 0.0293(10) 0.0302(10) 0.0275(10) 0.0006(8) 0.0027(8) 0.0034(8)
  C56 0.0345(10) 0.0342(10) 0.0348(11) 0.0064(8) 0.0002(9) -0.0009(9)
  C57 0.0335(11) 0.0490(13) 0.0300(12) 0.0098(10) 0.0045(9) -0.0046(10)
  C58 0.0277(10) 0.0514(12) 0.0273(10) -0.0007(9) 0.0058(8) 0.0059(9)
  C59 0.0256(9) 0.0327(10) 0.0274(10) -0.0012(7) 0.0000(8) 0.0050(8)
  C60 0.0244(9) 0.0374(10) 0.0391(11) -0.0030(8) -0.0029(8) 0.0096(9)
  O4 0.0445(9) 0.0239(7) 0.0306(8) -0.0069(6) -0.0149(7) 0.0063(6)
  O5 0.0231(6) 0.0288(6) 0.0367(8) -0.0014(5) -0.0068(6) 0.0044(6)
  O6 0.0375(8) 0.0241(6) 0.0305(7) 0.0023(5) 0.0117(6) 0.0037(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.403(3) ?
  C1 C6 . 1.404(3) ?
  C1 C7 . 1.511(3) ?
  C2 C3 . 1.398(3) ?
  C2 C14 . 1.512(3) ?
  C3 C4 . 1.400(3) ?
  C3 C15 . 1.507(3) ?
  C4 C5 . 1.405(3) ?
  C4 C22 . 1.511(3) ?
  C5 C6 . 1.407(3) ?
  C5 C23 . 1.504(2) ?
  C6 C30 . 1.520(3) ?
  C7 O1 . 1.440(2) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 O1 . 1.375(2) ?
  C8 C9 . 1.394(3) ?
  C8 C13 . 1.394(3) ?
  C9 C10 . 1.395(3) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.383(3) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.386(3) ?
  C11 H11 . 0.9500 ?
  C12 C13 . 1.381(3) ?
  C12 H12 . 0.9500 ?
  C13 H13 . 0.9500 ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C15 O2 . 1.438(2) ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 O2 . 1.376(2) ?
  C16 C17 . 1.388(3) ?
  C16 C21 . 1.395(3) ?
  C17 C18 . 1.394(3) ?
  C17 H17 . 0.9500 ?
  C18 C19 . 1.385(3) ?
  C18 H18 . 0.9500 ?
  C19 C20 . 1.385(4) ?
  C19 H19 . 0.9500 ?
  C20 C21 . 1.386(3) ?
  C20 H20 . 0.9500 ?
  C21 H21 . 0.9500 ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?
  C23 O3 . 1.448(2) ?
  C23 H23A . 0.9900 ?
  C23 H23B . 0.9900 ?
  C24 O3 . 1.368(2) ?
  C24 C29 . 1.388(3) ?
  C24 C25 . 1.394(3) ?
  C25 C26 . 1.384(3) ?
  C25 H25 . 0.9500 ?
  C26 C27 . 1.381(3) ?
  C26 H26 . 0.9500 ?
  C27 C28 . 1.386(4) ?
  C27 H27 . 0.9500 ?
  C28 C29 . 1.389(3) ?
  C28 H28 . 0.9500 ?
  C29 H29 . 0.9500 ?
  C30 H30A . 0.9800 ?
  C30 H30B . 0.9800 ?
  C30 H30C . 0.9800 ?
  C31 C36 . 1.398(3) ?
  C31 C32 . 1.410(3) ?
  C31 C37 . 1.505(3) ?
  C32 C33 . 1.408(3) ?
  C32 C44 . 1.512(3) ?
  C33 C34 . 1.405(3) ?
  C33 C45 . 1.511(3) ?
  C34 C35 . 1.400(3) ?
  C34 C52 . 1.517(3) ?
  C35 C36 . 1.407(3) ?
  C35 C53 . 1.505(3) ?
  C36 C60 . 1.510(3) ?
  C37 O4 . 1.445(2) ?
  C37 H37A . 0.9900 ?
  C37 H37B . 0.9900 ?
  C38 O4 . 1.370(2) ?
  C38 C39 . 1.390(3) ?
  C38 C43 . 1.393(3) ?
  C39 C40 . 1.393(3) ?
  C39 H39 . 0.9500 ?
  C40 C41 . 1.381(3) ?
  C40 H40 . 0.9500 ?
  C41 C42 . 1.386(3) ?
  C41 H41 . 0.9500 ?
  C42 C43 . 1.387(3) ?
  C42 H42 . 0.9500 ?
  C43 H43 . 0.9500 ?
  C44 H44A . 0.9800 ?
  C44 H44B . 0.9800 ?
  C44 H44C . 0.9800 ?
  C45 O5 . 1.441(2) ?
  C45 H45A . 0.9900 ?
  C45 H45B . 0.9900 ?
  C46 O5 . 1.369(2) ?
  C46 C47 . 1.386(3) ?
  C46 C51 . 1.394(3) ?
  C47 C48 . 1.395(3) ?
  C47 H47 . 0.9500 ?
  C48 C49 . 1.377(4) ?
  C48 H48 . 0.9500 ?
  C49 C50 . 1.385(3) ?
  C49 H49 . 0.9500 ?
  C50 C51 . 1.389(3) ?
  C50 H50 . 0.9500 ?
  C51 H51 . 0.9500 ?
  C52 H52A . 0.9800 ?
  C52 H52B . 0.9800 ?
  C52 H52C . 0.9800 ?
  C53 O6 . 1.440(2) ?
  C53 H53A . 0.9900 ?
  C53 H53B . 0.9900 ?
  C54 O6 . 1.372(2) ?
  C54 C59 . 1.390(3) ?
  C54 C55 . 1.396(3) ?
  C55 C56 . 1.382(3) ?
  C55 H55 . 0.9500 ?
  C56 C57 . 1.388(3) ?
  C56 H56 . 0.9500 ?
  C57 C58 . 1.375(3) ?
  C57 H57 . 0.9500 ?
  C58 C59 . 1.389(3) ?
  C58 H58 . 0.9500 ?
  C59 H59 . 0.9500 ?
  C60 H60A . 0.9800 ?
  C60 H60B . 0.9800 ?
  C60 H60C . 0.9800 ?