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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060481.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_4060481
loop_
_publ_author_name
'Vojtech Jancik'
'Leslie W. Pineda'
'A. Claudia Stückl'
'Herbert W. Roesky'
'Regine Herbst-Irmer'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C45 H66 F3 N3 O3 S Ti, C5 H12'
_chemical_formula_sum            'C50 H78 F3 N3 O3 S Ti'
_chemical_formula_weight         906.11
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4433(8)
_cell_length_b                   17.8416(10)
_cell_length_c                   19.2321(11)
_cell_measurement_temperature    136(2)
_cell_volume                     4956.0(5)
_diffrn_ambient_temperature      136(2)
_exptl_crystal_density_diffrn    1.214
_cod_database_code               4060481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
Ti1 Ti 0.15919(3) 0.14132(2) 0.22522(2) 0.02435(10) Uani 1 1 d . A .
N2 N 0.15265(15) 0.20217(10) 0.31389(9) 0.0259(4) Uani 1 1 d . . .
C3 C 0.08046(18) 0.24898(13) 0.31042(13) 0.0296(5) Uani 1 1 d . . .
C4 C 0.03864(17) 0.26843(13) 0.24712(12) 0.0283(5) Uani 1 1 d . . .
H4 H -0.0229 0.2866 0.2514 0.034 Uiso 1 1 calc R . .
C5 C 0.07155(16) 0.26576(13) 0.17863(12) 0.0259(5) Uani 1 1 d . . .
N6 N 0.14982(14) 0.22920(10) 0.16076(9) 0.0253(4) Uani 1 1 d . . .
C7 C 0.19945(18) 0.18699(13) 0.37843(12) 0.0290(5) Uani 1 1 d . . .
C8 C 0.28717(19) 0.21895(14) 0.38986(13) 0.0334(6) Uani 1 1 d . . .
C9 C 0.3352(2) 0.19976(15) 0.44922(14) 0.0419(6) Uani 1 1 d . . .
H9 H 0.3943 0.2213 0.4575 0.050 Uiso 1 1 calc R . .
C10 C 0.2990(2) 0.14973(17) 0.49689(14) 0.0450(7) Uani 1 1 d . . .
H10 H 0.3334 0.1362 0.5370 0.054 Uiso 1 1 calc R . .
C11 C 0.2126(2) 0.11985(15) 0.48558(14) 0.0395(7) Uani 1 1 d . . .
H11 H 0.1875 0.0864 0.5191 0.047 Uiso 1 1 calc R . .
C12 C 0.16070(19) 0.13690(13) 0.42668(11) 0.0313(5) Uani 1 1 d . . .
C13 C 0.0659(2) 0.10058(15) 0.41787(14) 0.0360(6) Uani 1 1 d . . .
H13 H 0.0381 0.1195 0.3736 0.043 Uiso 1 1 calc R . .
C14 C 0.0726(2) 0.01504(15) 0.41336(16) 0.0451(7) Uani 1 1 d . . .
H14A H 0.1121 0.0011 0.3740 0.068 Uiso 1 1 calc R . .
H14B H 0.0106 -0.0061 0.4068 0.068 Uiso 1 1 calc R . .
H14C H 0.0994 -0.0046 0.4565 0.068 Uiso 1 1 calc R . .
C15 C 0.0004(2) 0.12120(17) 0.47804(16) 0.0512(8) Uani 1 1 d . . .
H15A H 0.0245 0.1004 0.5216 0.077 Uiso 1 1 calc R . .
H15B H -0.0612 0.1005 0.4689 0.077 Uiso 1 1 calc R . .
H15C H -0.0037 0.1759 0.4820 0.077 Uiso 1 1 calc R . .
C16 C 0.3252(2) 0.27720(15) 0.33876(13) 0.0383(6) Uani 1 1 d . . .
H16 H 0.3080 0.2608 0.2907 0.046 Uiso 1 1 calc R . .
C17 C 0.2798(2) 0.35336(17) 0.35178(17) 0.0547(8) Uani 1 1 d . . .
H17A H 0.2911 0.3688 0.3999 0.082 Uiso 1 1 calc R . .
H17B H 0.2130 0.3495 0.3437 0.082 Uiso 1 1 calc R . .
H17C H 0.3063 0.3906 0.3200 0.082 Uiso 1 1 calc R . .
C18 C 0.4300(2) 0.28468(18) 0.34150(16) 0.0492(8) Uani 1 1 d . . .
H18A H 0.4511 0.3162 0.3029 0.074 Uiso 1 1 calc R . .
H18B H 0.4583 0.2349 0.3377 0.074 Uiso 1 1 calc R . .
H18C H 0.4482 0.3077 0.3857 0.074 Uiso 1 1 calc R . .
C19 C 0.0396(2) 0.28350(15) 0.37436(14) 0.0389(6) Uani 1 1 d . . .
H19A H -0.0175 0.2571 0.3867 0.058 Uiso 1 1 calc R . .
H19B H 0.0257 0.3364 0.3655 0.058 Uiso 1 1 calc R . .
H19C H 0.0839 0.2796 0.4128 0.058 Uiso 1 1 calc R . .
C20 C 0.01521(19) 0.30565(15) 0.12445(14) 0.0365(6) Uani 1 1 d . . .
H20A H 0.0558 0.3379 0.0966 0.055 Uiso 1 1 calc R . .
H20B H -0.0321 0.3364 0.1472 0.055 Uiso 1 1 calc R . .
H20C H -0.0148 0.2687 0.0942 0.055 Uiso 1 1 calc R . .
C21 C 0.19311(17) 0.24451(14) 0.09458(13) 0.0304(6) Uani 1 1 d . . .
C22 C 0.24390(17) 0.31118(15) 0.08652(13) 0.0337(6) Uani 1 1 d . . .
C23 C 0.28852(19) 0.32263(17) 0.02310(14) 0.0398(7) Uani 1 1 d . . .
H23 H 0.3229 0.3674 0.0162 0.048 Uiso 1 1 calc R . .
C24 C 0.2840(2) 0.27101(18) -0.02954(15) 0.0452(7) Uani 1 1 d . . .
H24 H 0.3161 0.2798 -0.0719 0.054 Uiso 1 1 calc R . .
C25 C 0.2334(2) 0.20680(18) -0.02117(14) 0.0433(7) Uani 1 1 d . . .
H25 H 0.2303 0.1716 -0.0582 0.052 Uiso 1 1 calc R . .
C26 C 0.18616(18) 0.19194(15) 0.04105(13) 0.0329(6) Uani 1 1 d . . .
C27 C 0.12792(19) 0.12132(14) 0.04658(14) 0.0376(6) Uani 1 1 d . . .
H27 H 0.1047 0.1178 0.0955 0.045 Uiso 1 1 calc R . .
C28 C 0.0428(2) 0.1253(2) -0.0019(2) 0.0627(10) Uani 1 1 d . . .
H28A H 0.0635 0.1291 -0.0503 0.094 Uiso 1 1 calc R . .
H28B H 0.0055 0.1694 0.0100 0.094 Uiso 1 1 calc R . .
H28C H 0.0053 0.0799 0.0038 0.094 Uiso 1 1 calc R . .
C29 C 0.1821(2) 0.05080(16) 0.03137(17) 0.0507(8) Uani 1 1 d . . .
H29A H 0.2064 0.0530 -0.0162 0.076 Uiso 1 1 calc R . .
H29B H 0.1414 0.0071 0.0361 0.076 Uiso 1 1 calc R . .
H29C H 0.2337 0.0465 0.0643 0.076 Uiso 1 1 calc R . .
C30 C 0.2524(2) 0.37061(17) 0.14224(15) 0.0476(8) Uani 1 1 d . . .
H30 H 0.2172 0.3531 0.1840 0.057 Uiso 1 1 calc R . .
C31 C 0.3538(2) 0.38230(18) 0.16399(18) 0.0565(8) Uani 1 1 d . . .
H31A H 0.3798 0.3346 0.1800 0.085 Uiso 1 1 calc R . .
H31B H 0.3566 0.4191 0.2017 0.085 Uiso 1 1 calc R . .
H31C H 0.3895 0.4006 0.1241 0.085 Uiso 1 1 calc R . .
C32 C 0.2103(2) 0.44479(19) 0.1184(2) 0.0710(11) Uani 1 1 d . . .
H32A H 0.2460 0.4646 0.0791 0.107 Uiso 1 1 calc R . .
H32B H 0.2118 0.4808 0.1568 0.107 Uiso 1 1 calc R . .
H32C H 0.1460 0.4366 0.1039 0.107 Uiso 1 1 calc R . .
O33 O 0.05069(13) 0.07218(10) 0.22674(11) 0.0425(5) Uani 1 1 d . . .
S34 S -0.00183(6) 0.00521(4) 0.20383(4) 0.04358(18) Uani 1 1 d . . .
O35 O -0.0241(2) -0.04434(12) 0.25879(12) 0.0705(8) Uani 1 1 d . . .
O36 O 0.03194(17) -0.02471(12) 0.14057(12) 0.0580(6) Uani 1 1 d . . .
C37 C -0.1101(2) 0.0502(2) 0.1803(2) 0.0621(10) Uani 1 1 d . . .
F38 F -0.15059(18) 0.07909(15) 0.23475(16) 0.1046(8) Uani 1 1 d . . .
F39 F -0.16617(17) 0.00022(16) 0.15216(18) 0.1201(11) Uani 1 1 d . . .
F40 F -0.09698(16) 0.10480(14) 0.13540(14) 0.0896(8) Uani 1 1 d . . .
N41 N 0.26078(17) 0.09630(14) 0.21967(12) 0.0446(6) Uani 1 1 d . . .
C42 C 0.3570(4) 0.0699(3) 0.2411(3) 0.0302(14) Uani 0.463(4) 1 d P A 1
H42 H 0.3767 0.0957 0.2848 0.036 Uiso 0.463(4) 1 calc PR A 1
C43 C 0.3316(2) -0.02238(16) 0.25792(14) 0.0440(7) Uani 1 1 d . . .
C44 C 0.4263(5) -0.0585(5) 0.2790(5) 0.054(2) Uani 0.463(4) 1 d P A 1
H44A H 0.4524 -0.0312 0.3186 0.080 Uiso 0.463(4) 1 calc PR A 1
H44B H 0.4693 -0.0557 0.2396 0.080 Uiso 0.463(4) 1 calc PR A 1
H44C H 0.4165 -0.1110 0.2918 0.080 Uiso 0.463(4) 1 calc PR A 1
C45 C 0.2696(5) -0.0198(4) 0.3146(4) 0.0481(19) Uani 0.463(4) 1 d P A 1
H45A H 0.2107 0.0020 0.2995 0.072 Uiso 0.463(4) 1 calc PR A 1
H45B H 0.2962 0.0110 0.3518 0.072 Uiso 0.463(4) 1 calc PR A 1
H45C H 0.2590 -0.0707 0.3320 0.072 Uiso 0.463(4) 1 calc PR A 1
C46 C 0.2952(5) -0.0565(4) 0.1937(4) 0.0528(19) Uani 0.463(4) 1 d P A 1
H46A H 0.2709 -0.1065 0.2040 0.079 Uiso 0.463(4) 1 calc PR A 1
H46B H 0.3451 -0.0605 0.1593 0.079 Uiso 0.463(4) 1 calc PR A 1
H46C H 0.2455 -0.0250 0.1750 0.079 Uiso 0.463(4) 1 calc PR A 1
C47 C 0.4276(2) 0.0833(2) 0.18379(17) 0.0590(10) Uani 1 1 d . . .
C48 C 0.4213(4) 0.1784(4) 0.1710(3) 0.0412(16) Uani 0.463(4) 1 d P A 1
H48A H 0.3638 0.1901 0.1453 0.049 Uiso 0.463(4) 1 calc PR A 1
H48B H 0.4178 0.2036 0.2168 0.049 Uiso 0.463(4) 1 calc PR A 1
C49 C 0.5054(7) 0.2103(5) 0.1301(7) 0.045(2) Uani 0.463(4) 1 d P A 1
H49 H 0.4932 0.2641 0.1186 0.055 Uiso 0.463(4) 1 calc PR A 1
C50 C 0.5114(8) 0.1661(9) 0.0639(7) 0.063(4) Uani 0.463(4) 1 d P A 1
H50A H 0.5597 0.1879 0.0335 0.076 Uiso 0.463(4) 1 calc PR A 1
H50B H 0.4515 0.1686 0.0390 0.076 Uiso 0.463(4) 1 calc PR A 1
C51 C 0.5356(11) 0.0830(8) 0.0801(6) 0.053(4) Uani 0.463(4) 1 d P A 1
H51 H 0.5426 0.0533 0.0363 0.064 Uiso 0.463(4) 1 calc PR A 1
C52 C 0.4506(7) 0.0539(5) 0.1244(5) 0.054(3) Uiso 0.463(4) 1 d P A 1
H52A H 0.3954 0.0573 0.0941 0.064 Uiso 0.463(4) 1 calc PR A 1
H52B H 0.4614 -0.0001 0.1330 0.064 Uiso 0.463(4) 1 calc PR A 1
C53 C 0.5329(6) 0.0945(5) 0.2316(4) 0.047(2) Uani 0.463(4) 1 d P A 1
H53A H 0.5219 0.1289 0.2711 0.056 Uiso 0.463(4) 1 calc PR A 1
H53B H 0.5516 0.0453 0.2510 0.056 Uiso 0.463(4) 1 calc PR A 1
C54 C 0.6137(6) 0.1260(7) 0.1859(5) 0.048(2) Uani 0.463(4) 1 d P A 1
H54 H 0.6731 0.1234 0.2125 0.058 Uiso 0.463(4) 1 calc PR A 1
C55 C 0.6198(8) 0.0771(6) 0.1240(6) 0.047(2) Uani 0.463(4) 1 d P A 1
H55A H 0.6279 0.0245 0.1391 0.056 Uiso 0.463(4) 1 calc PR A 1
H55B H 0.6747 0.0914 0.0962 0.056 Uiso 0.463(4) 1 calc PR A 1
C56 C 0.5913(7) 0.2052(5) 0.1705(4) 0.045(2) Uani 0.463(4) 1 d P A 1
H56A H 0.5842 0.2333 0.2145 0.054 Uiso 0.463(4) 1 calc PR A 1
H56B H 0.6427 0.2281 0.1439 0.054 Uiso 0.463(4) 1 calc PR A 1
C57 C 0.2894(7) 0.2705(7) 0.6834(9) 0.133(5) Uani 0.674(12) 1 d P B 3
H57A H 0.3388 0.2996 0.6612 0.199 Uiso 0.674(12) 1 calc PR B 3
H57B H 0.3108 0.2191 0.6913 0.199 Uiso 0.674(12) 1 calc PR B 3
H57C H 0.2730 0.2937 0.7279 0.199 Uiso 0.674(12) 1 calc PR B 3
C58 C 0.2088(10) 0.2694(7) 0.6385(7) 0.116(5) Uani 0.674(12) 1 d P B 3
H58A H 0.1539 0.2536 0.6656 0.139 Uiso 0.674(12) 1 calc PR B 3
H58B H 0.2185 0.2325 0.6007 0.139 Uiso 0.674(12) 1 calc PR B 3
C59 C 0.1915(6) 0.3466(4) 0.6072(5) 0.087(3) Uani 0.674(12) 1 d P B 3
H59A H 0.1735 0.3820 0.6445 0.104 Uiso 0.674(12) 1 calc PR B 3
H59B H 0.2493 0.3654 0.5856 0.104 Uiso 0.674(12) 1 calc PR B 3
C60 C 0.1218(14) 0.3436(10) 0.5574(6) 0.192(8) Uani 0.674(12) 1 d P B 3
H60A H 0.0661 0.3212 0.5789 0.231 Uiso 0.674(12) 1 calc PR B 3
H60B H 0.1420 0.3097 0.5196 0.231 Uiso 0.674(12) 1 calc PR B 3
C61 C 0.0945(13) 0.4199(7) 0.5248(8) 0.124(6) Uani 0.674(12) 1 d P B 3
H61A H 0.0697 0.4529 0.5611 0.186 Uiso 0.674(12) 1 calc PR B 3
H61B H 0.0472 0.4119 0.4890 0.186 Uiso 0.674(12) 1 calc PR B 3
H61C H 0.1492 0.4432 0.5038 0.186 Uiso 0.674(12) 1 calc PR B 3
C42A C 0.3258(3) 0.0344(2) 0.2015(2) 0.0260(11) Uani 0.537(4) 1 d P A 2
H42A H 0.3039 0.0095 0.1580 0.031 Uiso 0.537(4) 1 calc PR A 2
C44A C 0.3355(5) 0.0062(3) 0.3326(3) 0.0415(13) Uani 0.537(4) 1 d P A 2
H44D H 0.2928 0.0485 0.3380 0.062 Uiso 0.537(4) 1 calc PR A 2
H44E H 0.3986 0.0226 0.3434 0.062 Uiso 0.537(4) 1 calc PR A 2
H44F H 0.3175 -0.0341 0.3645 0.062 Uiso 0.537(4) 1 calc PR A 2
C45A C 0.3973(4) -0.0890(4) 0.2494(4) 0.0418(15) Uani 0.537(4) 1 d P A 2
H45D H 0.3838 -0.1266 0.2852 0.063 Uiso 0.537(4) 1 calc PR A 2
H45E H 0.4614 -0.0719 0.2543 0.063 Uiso 0.537(4) 1 calc PR A 2
H45F H 0.3886 -0.1113 0.2033 0.063 Uiso 0.537(4) 1 calc PR A 2
C46A C 0.2310(4) -0.0663(3) 0.2552(3) 0.0424(14) Uani 0.537(4) 1 d P A 2
H46D H 0.2321 -0.1089 0.2873 0.064 Uiso 0.537(4) 1 calc PR A 2
H46E H 0.2196 -0.0843 0.2079 0.064 Uiso 0.537(4) 1 calc PR A 2
H46F H 0.1816 -0.0316 0.2688 0.064 Uiso 0.537(4) 1 calc PR A 2
C48A C 0.3932(3) 0.1434(3) 0.1347(3) 0.0385(12) Uani 0.537(4) 1 d P A 2
H48C H 0.3530 0.1794 0.1596 0.046 Uiso 0.537(4) 1 calc PR A 2
H48D H 0.3574 0.1208 0.0961 0.046 Uiso 0.537(4) 1 calc PR A 2
C49A C 0.4817(5) 0.1838(4) 0.1061(5) 0.0359(15) Uani 0.537(4) 1 d P A 2
H49A H 0.4636 0.2297 0.0795 0.043 Uiso 0.537(4) 1 calc PR A 2
C50A C 0.5339(7) 0.1301(6) 0.0592(5) 0.047(2) Uani 0.537(4) 1 d P A 2
H50C H 0.4949 0.1163 0.0188 0.056 Uiso 0.537(4) 1 calc PR A 2
H50D H 0.5909 0.1543 0.0416 0.056 Uiso 0.537(4) 1 calc PR A 2
C51A C 0.5585(8) 0.0606(6) 0.1003(6) 0.048(3) Uani 0.537(4) 1 d P A 2
H51A H 0.5919 0.0248 0.0692 0.058 Uiso 0.537(4) 1 calc PR A 2
C52A C 0.4718(4) 0.0225(4) 0.1283(3) 0.0364(13) Uani 0.537(4) 1 d P A 2
H52C H 0.4876 -0.0251 0.1520 0.044 Uiso 0.537(4) 1 calc PR A 2
H52D H 0.4276 0.0118 0.0902 0.044 Uiso 0.537(4) 1 calc PR A 2
C53A C 0.4822(5) 0.0969(3) 0.2351(4) 0.0387(15) Uani 0.537(4) 1 d P A 2
H53C H 0.4987 0.0495 0.2589 0.046 Uiso 0.537(4) 1 calc PR A 2
H53D H 0.4512 0.1301 0.2691 0.046 Uiso 0.537(4) 1 calc PR A 2
C54A C 0.5729(6) 0.1362(5) 0.2058(4) 0.0451(17) Uani 0.537(4) 1 d P A 2
H54A H 0.6141 0.1512 0.2452 0.054 Uiso 0.537(4) 1 calc PR A 2
C55A C 0.6219(5) 0.0822(5) 0.1599(6) 0.045(2) Uani 0.537(4) 1 d P A 2
H55C H 0.6394 0.0370 0.1868 0.054 Uiso 0.537(4) 1 calc PR A 2
H55D H 0.6792 0.1054 0.1415 0.054 Uiso 0.537(4) 1 calc PR A 2
C56A C 0.5421(6) 0.2049(4) 0.1662(4) 0.0391(16) Uani 0.537(4) 1 d P A 2
H56C H 0.5076 0.2386 0.1978 0.047 Uiso 0.537(4) 1 calc PR A 2
H56D H 0.5971 0.2323 0.1490 0.047 Uiso 0.537(4) 1 calc PR A 2
C57A C 0.263(3) 0.271(3) 0.6494(16) 0.17(2) Uani 0.326(12) 1 d P B 4
H57D H 0.2166 0.2367 0.6305 0.259 Uiso 0.326(12) 1 calc PR B 4
H57E H 0.2425 0.2901 0.6945 0.259 Uiso 0.326(12) 1 calc PR B 4
H57F H 0.3219 0.2438 0.6555 0.259 Uiso 0.326(12) 1 calc PR B 4
C58A C 0.2737(13) 0.3174(7) 0.6136(9) 0.076(5) Uani 0.326(12) 1 d P B 4
H58C H 0.3280 0.3032 0.5851 0.091 Uiso 0.326(12) 1 calc PR B 4
H58D H 0.2942 0.3598 0.6430 0.091 Uiso 0.326(12) 1 calc PR B 4
C59A C 0.1891(13) 0.3585(11) 0.5512(10) 0.103(8) Uani 0.326(12) 1 d P B 4
H59C H 0.2182 0.4003 0.5253 0.123 Uiso 0.326(12) 1 calc PR B 4
H59D H 0.1690 0.3200 0.5173 0.123 Uiso 0.326(12) 1 calc PR B 4
C60A C 0.1186(11) 0.3828(8) 0.5859(8) 0.069(5) Uani 0.326(12) 1 d P B 4
H60C H 0.1401 0.4146 0.6249 0.082 Uiso 0.326(12) 1 calc PR B 4
H60D H 0.0841 0.3398 0.6057 0.082 Uiso 0.326(12) 1 calc PR B 4
C61A C 0.0584(17) 0.4257(19) 0.5413(17) 0.110(12) Uani 0.326(12) 1 d P B 4
H61D H 0.0953 0.4614 0.5143 0.165 Uiso 0.326(12) 1 calc PR B 4
H61E H 0.0133 0.4530 0.5697 0.165 Uiso 0.326(12) 1 calc PR B 4
H61F H 0.0257 0.3918 0.5096 0.165 Uiso 0.326(12) 1 calc PR B 4
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
Ti1 N41 1.676(2) . ?
Ti1 O33 1.9945(18) . ?
Ti1 N6 2.0034(19) . ?
Ti1 N2 2.0237(18) . ?
Ti1 C5 2.708(2) . ?
N2 C3 1.337(3) . ?
N2 C7 1.439(3) . ?
C3 C4 1.403(3) . ?
C3 C19 1.497(3) . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 N6 1.350(3) . ?
C5 C20 1.502(3) . ?
N6 C21 1.444(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.407(4) . ?
C8 C9 1.379(4) . ?
C8 C16 1.532(4) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.524(4) . ?
C13 C14 1.532(4) . ?
C13 C15 1.540(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.521(4) . ?
C16 C17 1.529(4) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.396(4) . ?
C21 C22 1.406(4) . ?
C22 C23 1.395(4) . ?
C22 C30 1.512(4) . ?
C23 C24 1.370(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.519(4) . ?
C27 C29 1.510(4) . ?
C27 C28 1.545(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.528(5) . ?
C30 C31 1.536(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O33 S34 1.4823(18) . ?
S34 O35 1.415(2) . ?
S34 O36 1.415(2) . ?
S34 C37 1.816(4) . ?
C37 F38 1.306(4) . ?
C37 F40 1.315(4) . ?
C37 F39 1.320(4) . ?
N41 C42A 1.491(5) . ?
N41 C42 1.524(6) . ?
C42 C47 1.521(6) . ?
C42 C43 1.717(6) . ?
C42 H42 1.0000 . ?
C43 C45 1.412(7) . ?
C43 C46 1.474(8) . ?
C43 C42A 1.486(5) . ?
C43 C44A 1.525(6) . ?
C43 C45A 1.530(6) . ?
C43 C44 1.565(8) . ?
C43 C46A 1.652(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C53A 1.286(8) . ?
C47 C52 1.300(10) . ?
C47 C48A 1.513(6) . ?
C47 C52A 1.651(7) . ?
C47 C48 1.716(8) . ?
C47 C42A 1.744(6) . ?
C47 C53 1.789(9) . ?
C48 C49 1.555(10) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C56 1.467(13) . ?
C49 C50 1.500(15) . ?
C49 H49 1.0000 . ?
C50 C51 1.555(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C55 1.484(15) . ?
C51 C52 1.581(17) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.566(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.478(11) . ?
C54 C56 1.479(14) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.45(2) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.525(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.391(16) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.55(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C42A H42A 1.0000 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C48A C49A 1.567(8) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C56A 1.497(9) . ?
C49A C50A 1.517(11) . ?
C49A H49A 1.0000 . ?
C50A C51A 1.513(12) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C55A 1.517(13) . ?
C51A C52A 1.523(12) . ?
C51A H51A 1.0000 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.590(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.486(11) . ?
C54A C56A 1.509(11) . ?
C54A H54A 1.0000 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C57A C58A 1.09(5) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A C59A 1.86(3) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C59A C60A 1.29(2) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60A C61A 1.44(3) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
