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#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/03/4100349.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_4100349
loop_
_publ_author_name
'Yamamoto, Yohsuke'
'Yamamoto, Akihiro'
'Furuta, Shin-ya'
'Horie, Masanori'
'Kodama, Megumi'
'Sato, Wataru'
'Akiba, Kin-ya'
'Tsuzuki, Seiji'
'Uchimaru, Tadafumi'
'Hashizume, Daisuke'
'Iwasaki, Fujiko'
_publ_section_title
'Synthesis and Structure of 16 π Octaalkyltetraphenylporphyrins'
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14540
_journal_page_last               14541
_journal_paper_doi               10.1021/ja052842+
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C60 H62 N4, 2(C2 H6 O)'
_chemical_formula_sum            'C64 H74 N4 O2'
_chemical_formula_weight         931.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.8525(10)
_cell_angle_beta                 96.6651(10)
_cell_angle_gamma                108.4343(13)
_cell_formula_units_Z            2
_cell_length_a                   13.1254(6)
_cell_length_b                   13.8040(6)
_cell_length_c                   16.7037(7)
_cell_measurement_temperature    100
_cell_volume                     2726.5(2)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.134
_cod_database_code               4100349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N21 N 0.4368(3) 0.6834(2) 0.2938(2) 0.0260(7) Uani 1 1 d . . .
H21N H 0.4114 0.6289 0.3137 0.031 Uiso 1 1 calc R . .
N22 N 0.5330(3) 0.5254(2) 0.3198(2) 0.0256(7) Uani 1 1 d . . .
N23 N 0.3216(2) 0.3553(2) 0.25428(19) 0.0231(7) Uani 1 1 d . . .
H23N H 0.3417 0.4233 0.2824 0.028 Uiso 1 1 calc R . .
N24 N 0.2220(2) 0.5156(2) 0.24498(19) 0.0234(7) Uani 1 1 d . . .
C1 C 0.3731(3) 0.7290(3) 0.2577(2) 0.0256(8) Uani 1 1 d . . .
C2 C 0.4452(3) 0.8074(3) 0.2267(3) 0.0289(9) Uani 1 1 d . . .
C3 C 0.5496(3) 0.8093(3) 0.2496(3) 0.0281(9) Uani 1 1 d . . .
C4 C 0.5458(3) 0.7334(3) 0.2953(2) 0.0255(8) Uani 1 1 d . . .
C5 C 0.6315(3) 0.7136(3) 0.3407(2) 0.0243(8) Uani 1 1 d . . .
C6 C 0.6194(3) 0.6177(3) 0.3608(2) 0.0246(8) Uani 1 1 d . . .
C7 C 0.6978(3) 0.5984(3) 0.4196(2) 0.0262(8) Uani 1 1 d . . .
C8 C 0.6597(3) 0.4910(3) 0.4088(2) 0.0252(8) Uani 1 1 d . . .
C9 C 0.5572(3) 0.4455(3) 0.3434(2) 0.0248(8) Uani 1 1 d . . .
C10 C 0.4956(3) 0.3361(3) 0.3019(2) 0.0243(8) Uani 1 1 d . . .
C11 C 0.3897(3) 0.2980(3) 0.2515(2) 0.0235(8) Uani 1 1 d . . .
C12 C 0.3274(3) 0.1941(3) 0.1903(2) 0.0245(8) Uani 1 1 d . . .
C13 C 0.2234(3) 0.1918(3) 0.1633(2) 0.0234(8) Uani 1 1 d . . .
C14 C 0.2178(3) 0.2936(3) 0.2078(2) 0.0219(8) Uani 1 1 d . . .
C15 C 0.1266(3) 0.3249(3) 0.2127(2) 0.0231(8) Uani 1 1 d . . .
C16 C 0.1324(3) 0.4321(3) 0.2446(2) 0.0210(8) Uani 1 1 d . . .
C17 C 0.0471(3) 0.4694(3) 0.2735(2) 0.0237(8) Uani 1 1 d . . .
C18 C 0.0851(3) 0.5771(3) 0.2878(2) 0.0245(8) Uani 1 1 d . . .
C19 C 0.1940(3) 0.6053(3) 0.2665(2) 0.0224(8) Uani 1 1 d . . .
C20 C 0.2602(3) 0.7034(3) 0.2588(2) 0.0259(8) Uani 1 1 d . . .
C21 C 0.4124(4) 0.8653(4) 0.1678(3) 0.0394(11) Uani 1 1 d . . .
H21A H 0.4749 0.9311 0.1730 0.047 Uiso 1 1 calc R . .
H21B H 0.3505 0.8863 0.1840 0.047 Uiso 1 1 calc R . .
C22 C 0.3784(5) 0.7944(5) 0.0768(3) 0.0611(15) Uani 1 1 d . . .
H22A H 0.3623 0.8350 0.0394 0.092 Uiso 1 1 calc R . .
H22B H 0.3127 0.7322 0.0707 0.092 Uiso 1 1 calc R . .
H22C H 0.4383 0.7705 0.0617 0.092 Uiso 1 1 calc R . .
C31 C 0.6481(3) 0.8655(3) 0.2171(3) 0.0343(10) Uani 1 1 d . . .
H31A H 0.7124 0.9026 0.2645 0.041 Uiso 1 1 calc R . .
H31B H 0.6327 0.9200 0.1936 0.041 Uiso 1 1 calc R . .
C32 C 0.6748(4) 0.7873(4) 0.1494(3) 0.0429(11) Uani 1 1 d . . .
H32A H 0.7414 0.8253 0.1324 0.064 Uiso 1 1 calc R . .
H32B H 0.6135 0.7548 0.1004 0.064 Uiso 1 1 calc R . .
H32C H 0.6866 0.7313 0.1717 0.064 Uiso 1 1 calc R . .
C41 C 0.7909(3) 0.6801(3) 0.4887(3) 0.0326(10) Uani 1 1 d . . .
H41A H 0.8385 0.7320 0.4645 0.039 Uiso 1 1 calc R . .
H41B H 0.8358 0.6439 0.5123 0.039 Uiso 1 1 calc R . .
C42 C 0.7501(4) 0.7404(4) 0.5597(3) 0.0438(11) Uani 1 1 d . . .
H42A H 0.8129 0.7905 0.6041 0.066 Uiso 1 1 calc R . .
H42B H 0.7018 0.6893 0.5833 0.066 Uiso 1 1 calc R . .
H42C H 0.7092 0.7799 0.5373 0.066 Uiso 1 1 calc R . .
C51 C 0.7047(3) 0.4358(3) 0.4647(3) 0.0311(9) Uani 1 1 d . . .
H51A H 0.7017 0.3658 0.4296 0.037 Uiso 1 1 calc R . .
H51B H 0.7826 0.4794 0.4908 0.037 Uiso 1 1 calc R . .
C52 C 0.6414(5) 0.4190(4) 0.5334(3) 0.0519(13) Uani 1 1 d . . .
H52A H 0.6762 0.3873 0.5700 0.078 Uiso 1 1 calc R . .
H52B H 0.5656 0.3709 0.5079 0.078 Uiso 1 1 calc R . .
H52C H 0.6414 0.4878 0.5670 0.078 Uiso 1 1 calc R . .
C61 C 0.3718(3) 0.1085(3) 0.1534(3) 0.0293(9) Uani 1 1 d . . .
H61A H 0.3099 0.0397 0.1282 0.035 Uiso 1 1 calc R . .
H61B H 0.4204 0.1000 0.1991 0.035 Uiso 1 1 calc R . .
C62 C 0.4359(4) 0.1350(4) 0.0862(3) 0.0411(11) Uani 1 1 d . . .
H62A H 0.4628 0.0775 0.0639 0.062 Uiso 1 1 calc R . .
H62B H 0.4983 0.2022 0.1111 0.062 Uiso 1 1 calc R . .
H62C H 0.3877 0.1423 0.0404 0.062 Uiso 1 1 calc R . .
C71 C 0.1402(3) 0.1093(3) 0.0884(2) 0.0278(9) Uani 1 1 d . . .
H71A H 0.0670 0.0890 0.1030 0.033 Uiso 1 1 calc R . .
H71B H 0.1599 0.0445 0.0741 0.033 Uiso 1 1 calc R . .
C72 C 0.1352(4) 0.1513(3) 0.0121(3) 0.0351(10) Uani 1 1 d . . .
H72A H 0.0801 0.0962 -0.0353 0.053 Uiso 1 1 calc R . .
H72B H 0.2072 0.1697 -0.0034 0.053 Uiso 1 1 calc R . .
H72C H 0.1151 0.2151 0.0260 0.053 Uiso 1 1 calc R . .
C81 C -0.0562(3) 0.4056(3) 0.2965(3) 0.0286(9) Uani 1 1 d . . .
H81A H -0.0955 0.3392 0.2498 0.034 Uiso 1 1 calc R . .
H81B H -0.1050 0.4476 0.3036 0.034 Uiso 1 1 calc R . .
C82 C -0.0316(3) 0.3767(3) 0.3777(3) 0.0351(10) Uani 1 1 d . . .
H82A H -0.1005 0.3345 0.3896 0.053 Uiso 1 1 calc R . .
H82B H 0.0049 0.4423 0.4246 0.053 Uiso 1 1 calc R . .
H82C H 0.0165 0.3349 0.3709 0.053 Uiso 1 1 calc R . .
C91 C 0.0351(3) 0.6540(3) 0.3308(3) 0.0309(9) Uani 1 1 d . . .
H91A H -0.0433 0.6150 0.3282 0.037 Uiso 1 1 calc R . .
H91B H 0.0394 0.7084 0.3008 0.037 Uiso 1 1 calc R . .
C92 C 0.0941(4) 0.7096(4) 0.4232(3) 0.0448(12) Uani 1 1 d . . .
H92A H 0.0555 0.7540 0.4508 0.067 Uiso 1 1 calc R . .
H92B H 0.1698 0.7547 0.4258 0.067 Uiso 1 1 calc R . .
H92C H 0.0949 0.6558 0.4521 0.067 Uiso 1 1 calc R . .
C101 C 0.7389(3) 0.8032(3) 0.3654(3) 0.0284(9) Uani 1 1 d . . .
C102 C 0.8291(3) 0.7933(3) 0.3331(3) 0.0356(10) Uani 1 1 d . . .
H102 H 0.8244 0.7260 0.2981 0.043 Uiso 1 1 calc R . .
C103 C 0.9259(4) 0.8802(4) 0.3511(3) 0.0471(12) Uani 1 1 d . . .
H103 H 0.9871 0.8724 0.3287 0.057 Uiso 1 1 calc R . .
C104 C 0.9332(4) 0.9786(4) 0.4019(4) 0.0532(14) Uani 1 1 d . . .
H104 H 0.9987 1.0388 0.4127 0.064 Uiso 1 1 calc R . .
C105 C 0.8456(4) 0.9893(4) 0.4370(3) 0.0476(12) Uani 1 1 d . . .
H105 H 0.8518 1.0562 0.4736 0.057 Uiso 1 1 calc R . .
C106 C 0.7485(3) 0.9023(3) 0.4185(3) 0.0346(10) Uani 1 1 d . . .
H106 H 0.6881 0.9101 0.4422 0.042 Uiso 1 1 calc R . .
C201 C 0.5447(3) 0.2543(3) 0.3144(2) 0.0269(9) Uani 1 1 d . . .
C202 C 0.5004(4) 0.1863(3) 0.3607(3) 0.0344(10) Uani 1 1 d . . .
H202 H 0.4378 0.1901 0.3828 0.041 Uiso 1 1 calc R . .
C203 C 0.5467(4) 0.1128(4) 0.3749(3) 0.0452(12) Uani 1 1 d . . .
H203 H 0.5158 0.0665 0.4067 0.054 Uiso 1 1 calc R . .
C204 C 0.6374(4) 0.1068(4) 0.3428(3) 0.0472(13) Uani 1 1 d . . .
H204 H 0.6699 0.0572 0.3530 0.057 Uiso 1 1 calc R . .
C205 C 0.6806(4) 0.1732(4) 0.2961(3) 0.0434(12) Uani 1 1 d . . .
H205 H 0.7424 0.1682 0.2732 0.052 Uiso 1 1 calc R . .
C206 C 0.6352(3) 0.2476(3) 0.2818(3) 0.0354(10) Uani 1 1 d . . .
H206 H 0.6662 0.2934 0.2497 0.042 Uiso 1 1 calc R . .
C301 C 0.0154(3) 0.2373(3) 0.1814(2) 0.0261(9) Uani 1 1 d . . .
C302 C -0.0556(3) 0.2340(3) 0.1106(3) 0.0341(10) Uani 1 1 d . . .
H302 H -0.0353 0.2888 0.0840 0.041 Uiso 1 1 calc R . .
C303 C -0.1556(4) 0.1505(4) 0.0797(3) 0.0423(11) Uani 1 1 d . . .
H303 H -0.2031 0.1470 0.0307 0.051 Uiso 1 1 calc R . .
C304 C -0.1867(4) 0.0718(4) 0.1199(3) 0.0450(12) Uani 1 1 d . . .
H304 H -0.2558 0.0151 0.0990 0.054 Uiso 1 1 calc R . .
C305 C -0.1173(3) 0.0760(3) 0.1903(3) 0.0368(10) Uani 1 1 d . . .
H305 H -0.1386 0.0223 0.2179 0.044 Uiso 1 1 calc R . .
C306 C -0.0171(3) 0.1580(3) 0.2208(3) 0.0294(9) Uani 1 1 d . . .
H306 H 0.0303 0.1604 0.2693 0.035 Uiso 1 1 calc R . .
C401 C 0.2112(3) 0.7842(3) 0.2482(3) 0.0296(9) Uani 1 1 d . . .
C402 C 0.2503(3) 0.8866(3) 0.3057(3) 0.0388(11) Uani 1 1 d . . .
H402 H 0.3063 0.9037 0.3538 0.047 Uiso 1 1 calc R . .
C403 C 0.2082(4) 0.9627(4) 0.2931(4) 0.0499(13) Uani 1 1 d . . .
H403 H 0.2353 1.0319 0.3326 0.060 Uiso 1 1 calc R . .
C404 C 0.1265(5) 0.9389(4) 0.2232(4) 0.0541(15) Uani 1 1 d . . .
H404 H 0.0979 0.9917 0.2145 0.065 Uiso 1 1 calc R . .
C405 C 0.0871(5) 0.8383(5) 0.1665(4) 0.0570(14) Uani 1 1 d . . .
H405 H 0.0312 0.8219 0.1185 0.068 Uiso 1 1 calc R . .
C406 C 0.1284(4) 0.7607(4) 0.1785(3) 0.0422(11) Uani 1 1 d . . .
H406 H 0.1001 0.6913 0.1393 0.051 Uiso 1 1 calc R . .
O501 O 0.2820(8) 0.5001(13) 0.086(2) 0.085(4) Uani 0.626(8) 1 d PG A 1
H501 H 0.2706 0.5136 0.1356 0.128 Uiso 0.626(8) 1 calc PR A 1
C501 C 0.3944(7) 0.5152(6) 0.0898(6) 0.076(3) Uani 0.626(8) 1 d PG A 1
H50A H 0.4366 0.5573 0.1476 0.092 Uiso 0.626(8) 1 calc PR A 1
H50B H 0.4220 0.5566 0.0510 0.092 Uiso 0.626(8) 1 calc PR A 1
C502 C 0.4136(10) 0.4106(7) 0.0660(8) 0.095(4) Uani 0.626(8) 1 d PG A 1
H50C H 0.4922 0.4248 0.0692 0.143 Uiso 0.626(8) 1 calc PR A 1
H50D H 0.3732 0.3693 0.0084 0.143 Uiso 0.626(8) 1 calc PR A 1
H50E H 0.3877 0.3699 0.1050 0.143 Uiso 0.626(8) 1 calc PR A 1
O601 O 0.2697(13) 0.485(3) 0.090(4) 0.085(4) Uani 0.374(8) 1 d PG A 2
H601 H 0.2564 0.4732 0.1351 0.128 Uiso 0.374(8) 1 calc PR A 2
C601 C 0.3389(11) 0.4316(11) 0.0585(10) 0.076(3) Uani 0.374(8) 1 d PG A 2
H60A H 0.3314 0.4221 -0.0028 0.092 Uiso 0.374(8) 1 calc PR A 2
H60B H 0.3152 0.3598 0.0669 0.092 Uiso 0.374(8) 1 calc PR A 2
C602 C 0.4581(10) 0.4914(14) 0.1017(13) 0.095(4) Uani 0.374(8) 1 d PG A 2
H60C H 0.5028 0.4514 0.0781 0.143 Uiso 0.374(8) 1 calc PR A 2
H60D H 0.4662 0.4997 0.1622 0.143 Uiso 0.374(8) 1 calc PR A 2
H60E H 0.4825 0.5620 0.0926 0.143 Uiso 0.374(8) 1 calc PR A 2
O701 O 0.8538(8) 0.6038(7) 0.1446(6) 0.095(3) Uani 0.460(3) 1 d PG B 3
H701 H 0.8693 0.6314 0.1971 0.143 Uiso 0.460(3) 1 calc PR B 3
C701 C 0.7865(10) 0.4949(7) 0.1247(8) 0.137(7) Uani 0.460(3) 1 d PG B 3
H70A H 0.8328 0.4532 0.1355 0.164 Uiso 0.460(3) 1 calc PR B 3
H70B H 0.7518 0.4681 0.0640 0.164 Uiso 0.460(3) 1 calc PR B 3
C702 C 0.6979(9) 0.4779(11) 0.1756(9) 0.097(4) Uani 0.460(3) 1 d PG B 3
H70C H 0.6535 0.4016 0.1599 0.146 Uiso 0.460(3) 1 calc PR B 3
H70D H 0.6510 0.5179 0.1642 0.146 Uiso 0.460(3) 1 calc PR B 3
H70E H 0.7319 0.5030 0.2358 0.146 Uiso 0.460(3) 1 calc PR B 3
O801 O 0.9861(18) 0.5602(16) -0.0090(13) 0.095(3) Uani 0.220(6) 1 d PG C 4
H801 H 0.9716 0.5464 -0.0617 0.143 Uiso 0.220(6) 1 calc PR C 4
C801 C 0.889(2) 0.5167(16) 0.0192(19) 0.137(7) Uani 0.220(6) 1 d PG C 4
H80A H 0.9010 0.4716 0.0545 0.164 Uiso 0.220(6) 1 calc PR C 4
H80B H 0.8293 0.4706 -0.0302 0.164 Uiso 0.220(6) 1 calc PR C 4
C802 C 0.853(2) 0.602(3) 0.0695(19) 0.097(4) Uani 0.220(6) 1 d PG C 4
H80C H 0.7858 0.5686 0.0877 0.146 Uiso 0.220(6) 1 calc PR C 4
H80D H 0.8395 0.6462 0.0344 0.146 Uiso 0.220(6) 1 calc PR C 4
H80E H 0.9112 0.6473 0.1191 0.146 Uiso 0.220(6) 1 calc PR C 4
O901 O 0.9189(14) 0.5933(11) 0.0162(9) 0.095(3) Uani 0.320(6) 1 d PG D 5
H901 H 0.9220 0.5780 -0.0350 0.143 Uiso 0.320(6) 1 calc PR D 5
C901 C 0.9055(17) 0.5021(13) 0.0445(12) 0.137(7) Uani 0.320(6) 1 d PG D 5
H90A H 0.9785 0.5033 0.0688 0.164 Uiso 0.320(6) 1 calc PR D 5
H90B H 0.8712 0.4371 -0.0042 0.164 Uiso 0.320(6) 1 calc PR D 5
C902 C 0.8352(19) 0.4968(19) 0.1100(14) 0.097(4) Uani 0.320(6) 1 d PG D 5
H90C H 0.8281 0.4327 0.1277 0.146 Uiso 0.320(6) 1 calc PR D 5
H90D H 0.7622 0.4940 0.0859 0.146 Uiso 0.320(6) 1 calc PR D 5
H90E H 0.8696 0.5603 0.1589 0.146 Uiso 0.320(6) 1 calc PR D 5
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
N21 C1 1.363(5) . ?
N21 C4 1.371(5) . ?
N21 H21N 0.8800 . ?
N22 C6 1.366(5) . ?
N22 C9 1.370(5) . ?
N23 C11 1.366(5) . ?
N23 C14 1.374(5) . ?
N23 H23N 0.8800 . ?
N24 C16 1.359(5) . ?
N24 C19 1.380(5) . ?
C1 C20 1.414(5) . ?
C1 C2 1.438(5) . ?
C2 C3 1.370(6) . ?
C2 C21 1.513(6) . ?
C3 C4 1.430(5) . ?
C3 C31 1.515(5) . ?
C4 C5 1.419(5) . ?
C5 C6 1.407(5) . ?
C5 C101 1.485(5) . ?
C6 C7 1.470(5) . ?
C7 C8 1.365(5) . ?
C7 C41 1.508(5) . ?
C8 C9 1.481(5) . ?
C8 C51 1.515(5) . ?
C9 C10 1.418(5) . ?
C10 C11 1.404(5) . ?
C10 C201 1.508(5) . ?
C11 C12 1.460(5) . ?
C12 C13 1.375(5) . ?
C12 C61 1.512(5) . ?
C13 C14 1.453(5) . ?
C13 C71 1.506(5) . ?
C14 C15 1.400(5) . ?
C15 C16 1.421(5) . ?
C15 C301 1.506(5) . ?
C16 C17 1.458(5) . ?
C17 C18 1.359(5) . ?
C17 C81 1.513(5) . ?
C18 C19 1.467(5) . ?
C18 C91 1.503(5) . ?
C19 C20 1.404(5) . ?
C20 C401 1.487(5) . ?
C21 C22 1.524(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C32 1.522(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C42 1.531(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C52 1.513(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C61 C62 1.523(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C71 C72 1.525(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C81 C82 1.531(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C91 C92 1.533(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 C102 1.388(6) . ?
C101 C106 1.400(5) . ?
C102 C103 1.386(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.386(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(7) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(6) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C201 C206 1.384(6) . ?
C201 C202 1.386(6) . ?
C202 C203 1.389(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.379(7) . ?
C203 H203 0.9500 . ?
C204 C205 1.374(7) . ?
C204 H204 0.9500 . ?
C205 C206 1.393(6) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C301 C306 1.388(5) . ?
C301 C302 1.400(6) . ?
C302 C303 1.386(6) . ?
C302 H302 0.9500 . ?
C303 C304 1.390(7) . ?
C303 H303 0.9500 . ?
C304 C305 1.379(7) . ?
C304 H304 0.9500 . ?
C305 C306 1.377(6) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C401 C406 1.393(6) . ?
C401 C402 1.400(6) . ?
C402 C403 1.378(6) . ?
C402 H402 0.9500 . ?
C403 C404 1.388(8) . ?
C403 H403 0.9500 . ?
C404 C405 1.377(8) . ?
C404 H404 0.9500 . ?
C405 C406 1.389(7) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
O501 C501 1.4154 . ?
O501 H501 0.8400 . ?
C501 C502 1.5110 . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 H50C 0.9800 . ?
C502 H50D 0.9800 . ?
C502 H50E 0.9800 . ?
O601 C601 1.4154 . ?
O601 H601 0.8400 . ?
C601 C602 1.5110 . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 H60C 0.9800 . ?
C602 H60D 0.9800 . ?
C602 H60E 0.9800 . ?
O701 C701 1.4154 . ?
O701 H701 0.8400 . ?
C701 C702 1.5110 . ?
C701 H70A 0.9900 . ?
C701 H70B 0.9900 . ?
C702 H70C 0.9800 . ?
C702 H70D 0.9800 . ?
C702 H70E 0.9800 . ?
O801 C801 1.4154 . ?
O801 H801 0.8400 . ?
C801 C802 1.5110 . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 H80C 0.9800 . ?
C802 H80D 0.9800 . ?
C802 H80E 0.9800 . ?
O901 C901 1.4154 . ?
O901 H901 0.8400 . ?
C901 C902 1.5110 . ?
C901 H90A 0.9900 . ?
C901 H90B 0.9900 . ?
C902 H90C 0.9800 . ?
C902 H90D 0.9800 . ?
C902 H90E 0.9800 . ?
