#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101362.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_8101362
loop_
_publ_author_name
'Mehring, Michael'
'Schürmann, Markus'
'Mutin, P. Hubert'
'Viouxé, Andre'
_publ_section_title
;
Crystal structure of (μ-oxo)-tris(μ-isopropoxy)-pentakis
(isopropoxy)-tris(phenylphosphonato)-tetrahydrofuran-tetratitanium 
tetrahydrofuran solvate, [Ti₄(μ₃-O)(μ-OⁱPr)₃(O
ⁱPr)₅(PhPO₃)₃(THF)] · 1/2 THF
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               594
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C46 H79 O19 P3 Ti4, 0.5 C4 H8 O'
_chemical_formula_structural
;
 [Ti~4~ ((\m~3~O)(\m-O^i^Pr)~3~(O^i^Pr)~5~(PhPO~3~)~3~THF] 1/2 THF
;
_chemical_formula_sum            'C48 H83 O19.5 P3 Ti4'
_chemical_formula_weight         1256.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.355(1)
_cell_angle_beta                 105.389(1)
_cell_angle_gamma                112.868(1)
_cell_formula_units_Z            2
_cell_length_a                   12.483(1)
_cell_length_b                   13.865(1)
_cell_length_c                   20.597(1)
_cell_measurement_temperature    291(1)
_cell_volume                     3142.8(4)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.328
_cod_original_formula_sum        'C48 H83 O19.50 P3 Ti4'
_cod_database_code               8101362
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.44202(6) 0.72242(5) 0.32116(3) 0.0473(2) Uani 1 2 i d . . .
Ti2 Ti 0.68180(6) 0.80663(5) 0.27962(3) 0.0493(2) Uani 1 2 i d . . .
Ti3 Ti 0.43134(7) 0.71699(5) 0.16822(3) 0.0501(2) Uani 1 2 i d . . .
Ti4 Ti 0.52927(7) 0.42730(5) 0.25237(3) 0.0484(2) Uani 1 2 i d . . .
P1 P 0.63956(10) 0.63667(8) 0.38003(5) 0.0462(3) Uani 1 2 i d . . .
P2 P 0.62942(10) 0.63312(8) 0.16450(5) 0.0481(3) Uani 1 2 i d . . .
P3 P 0.29502(9) 0.51111(7) 0.22446(5) 0.0461(3) Uani 1 2 i d . . .
O1 O 0.4422(3) 0.31735(19) 0.31697(14) 0.0671(8) Uani 1 2 i d . . .
O2 O 0.5975(2) 0.85550(17) 0.33651(12) 0.0521(7) Uani 1 2 i d . . .
O3 O 0.5894(2) 0.84967(17) 0.19737(12) 0.0538(7) Uani 1 2 i d . . .
O4 O 0.5168(2) 0.65260(17) 0.12747(11) 0.0472(6) Uani 1 2 i d . . .
O5 O 0.7273(2) 0.72799(17) 0.35301(11) 0.0466(6) Uani 1 2 i d . . .
O6 O 0.3705(2) 0.77452(17) 0.23443(12) 0.0516(7) Uani 1 2 i d . . .
O7 O 0.3121(2) 0.58030(17) 0.28827(11) 0.0449(6) Uani 1 2 i d . . .
O8 O 0.7220(2) 0.72794(17) 0.21630(12) 0.0488(6) Uani 1 2 i d . . .
O9 O 0.5360(2) 0.66412(17) 0.38952(11) 0.0456(6) Uani 1 2 i d . . .
O10 O 0.3016(2) 0.57660(17) 0.16491(11) 0.0477(6) Uani 1 2 i d . . .
O11 O 0.5977(2) 0.53235(16) 0.19744(12) 0.0505(7) Uani 1 2 i d . . .
O12 O 0.5930(2) 0.53118(17) 0.33834(11) 0.0492(7) Uani 1 2 i d . . .
O13 O 0.3787(2) 0.45486(16) 0.23461(12) 0.0485(7) Uani 1 2 i d . . .
O14 O 0.3527(2) 0.74990(19) 0.09328(12) 0.0593(7) Uani 1 2 i d . . .
O15 O 0.8239(3) 0.91572(18) 0.29906(13) 0.0604(7) Uani 1 2 i d . E .
O16 O 0.4566(2) 0.31843(18) 0.18549(13) 0.0566(7) Uani 1 2 i d . . .
O17 O 0.3756(2) 0.76143(19) 0.37650(13) 0.0586(7) Uani 1 2 i d . F .
O18 O 0.6597(3) 0.39749(19) 0.28458(14) 0.0594(7) Uani 1 2 i d . . .
O19 O 0.5183(2) 0.69240(15) 0.25678(10) 0.0389(6) Uani 1 2 i d . . .
C1 C 0.3757(5) 0.3341(4) 0.3583(3) 0.1021(19) Uani 1 2 i d . C .
H1A H 0.2959 0.3267 0.3312 0.182(4) Uiso 1 2 i calc R A 1
H1B H 0.4182 0.4037 0.3841 0.182(4) Uiso 1 2 i calc R A 1
C3 C 0.3618(6) 0.1639(4) 0.3629(3) 0.133(3) Uani 1 2 i d . . .
H3A H 0.4111 0.1306 0.3898 0.182(4) Uiso 1 2 i calc R B 1
H3B H 0.2789 0.1117 0.3456 0.182(4) Uiso 1 2 i calc R B 1
C2 C 0.366(3) 0.251(2) 0.4034(11) 0.091(7) Uani 0.50 2 i d P C 1
H2A H 0.4365 0.2750 0.4434 0.182(4) Uiso 0.50 2 i calc PR C 1
H2B H 0.2934 0.2321 0.4177 0.182(4) Uiso 0.50 2 i calc PR C 1
C4 C 0.4075(17) 0.2059(14) 0.3090(9) 0.061(4) Uani 0.50 2 i d P C 1
H4A H 0.3458 0.1744 0.2660 0.182(4) Uiso 0.50 2 i calc PR C 1
H4B H 0.4773 0.1907 0.3095 0.182(4) Uiso 0.50 2 i calc PR C 1
C2' C 0.311(3) 0.236(3) 0.3865(15) 0.150(15) Uani 0.50 2 i d P C 2
H2C H 0.2236 0.2092 0.3673 0.182(4) Uiso 0.50 2 i calc PR C 2
H2D H 0.3320 0.2466 0.4356 0.182(4) Uiso 0.50 2 i calc PR C 2
C4' C 0.461(2) 0.2180(19) 0.3272(13) 0.146(12) Uani 0.50 2 i d P C 2
H4C H 0.5422 0.2312 0.3561 0.182(4) Uiso 0.50 2 i calc PR C 2
H4D H 0.4460 0.1777 0.2845 0.182(4) Uiso 0.50 2 i calc PR C 2
C5 C 0.4880(5) 0.2467(4) 0.1541(3) 0.0877(15) Uani 1 2 i d . C .
H5 H 0.5294 0.2166 0.1902 0.182(4) Uiso 1 2 i calc R . .
C6 C 0.5745(6) 0.3006(5) 0.1149(3) 0.122(2) Uani 1 2 i d . . .
H6A H 0.6460 0.3551 0.1446 0.182(4) Uiso 1 2 i calc R C .
H6B H 0.5367 0.3311 0.0791 0.182(4) Uiso 1 2 i calc R . .
H6C H 0.5967 0.2502 0.0959 0.182(4) Uiso 1 2 i calc R . .
C7 C 0.3754(6) 0.1585(4) 0.1127(3) 0.139(3) Uani 1 2 i d . . .
H7A H 0.3252 0.1251 0.1411 0.182(4) Uiso 1 2 i calc R C .
H7B H 0.3965 0.1080 0.0931 0.182(4) Uiso 1 2 i calc R . .
H7C H 0.3318 0.1856 0.0773 0.182(4) Uiso 1 2 i calc R . .
C8 C 0.2760(5) 0.7380(4) 0.0265(2) 0.0884(16) Uani 1 2 i d . . .
H8 H 0.3034 0.7024 -0.0027 0.182(4) Uiso 1 2 i calc R . .
C9 C 0.1509(5) 0.6681(5) 0.0206(3) 0.136(2) Uani 1 2 i d . . .
H9A H 0.1482 0.6024 0.0363 0.182(4) Uiso 1 2 i calc R . .
H9B H 0.1030 0.6555 -0.0260 0.182(4) Uiso 1 2 i calc R . .
H9C H 0.1190 0.7004 0.0476 0.182(4) Uiso 1 2 i calc R . .
C10 C 0.2945(6) 0.8416(4) 0.0029(3) 0.141(3) Uani 1 2 i d . . .
H10A H 0.3789 0.8802 0.0066 0.182(4) Uiso 1 2 i calc R . .
H10B H 0.2695 0.8802 0.0303 0.182(4) Uiso 1 2 i calc R . .
H10C H 0.2471 0.8321 -0.0436 0.182(4) Uiso 1 2 i calc R . .
C11 C 0.7279(4) 0.6306(3) 0.46286(19) 0.0491(10) Uani 1 2 i d . . .
C12 C 0.8441(4) 0.6999(4) 0.4908(2) 0.0743(13) Uani 1 2 i d . C .
H12 H 0.8800 0.7532 0.4664 0.100(4) Uiso 1 2 i calc R . .
C13 C 0.9112(5) 0.6937(5) 0.5548(3) 0.0986(17) Uani 1 2 i d . . .
H13 H 0.9909 0.7423 0.5732 0.100(4) Uiso 1 2 i calc R C .
C14 C 0.8584(6) 0.6143(5) 0.5911(3) 0.1002(19) Uani 1 2 i d . C .
H14 H 0.9032 0.6096 0.6340 0.100(4) Uiso 1 2 i calc R . .
C15 C 0.7427(6) 0.5438(5) 0.5649(3) 0.0868(16) Uani 1 2 i d . . .
H15 H 0.7078 0.4908 0.5897 0.100(4) Uiso 1 2 i calc R C .
C16 C 0.6760(4) 0.5505(3) 0.5010(2) 0.0699(13) Uani 1 2 i d . C .
H16 H 0.5962 0.5016 0.4829 0.100(4) Uiso 1 2 i calc R . .
C21 C 0.6983(4) 0.6178(3) 0.1014(2) 0.0527(10) Uani 1 2 i d . . .
C22 C 0.8046(5) 0.6038(4) 0.1189(3) 0.1043(18) Uani 1 2 i d . C .
H22 H 0.8437 0.6059 0.1645 0.100(4) Uiso 1 2 i calc R . .
C23 C 0.8547(5) 0.5864(5) 0.0700(3) 0.126(2) Uani 1 2 i d . . .
H23 H 0.9264 0.5762 0.0827 0.100(4) Uiso 1 2 i calc R C .
C24 C 0.7981(6) 0.5845(4) 0.0028(3) 0.1029(18) Uani 1 2 i d . C .
H24 H 0.8330 0.5755 -0.0302 0.100(4) Uiso 1 2 i calc R . .
C25 C 0.6921(6) 0.5955(4) -0.0155(3) 0.0944(17) Uani 1 2 i d . . .
H25 H 0.6525 0.5919 -0.0612 0.100(4) Uiso 1 2 i calc R C .
C26 C 0.6420(5) 0.6124(4) 0.0334(2) 0.0827(14) Uani 1 2 i d . C .
H26 H 0.5688 0.6202 0.0203 0.100(4) Uiso 1 2 i calc R . .
C31 C 0.1442(4) 0.4112(3) 0.20460(19) 0.0544(11) Uani 1 2 i d . . .
C32 C 0.0492(5) 0.4319(4) 0.2113(2) 0.0889(15) Uani 1 2 i d . C .
H32 H 0.0623 0.5008 0.2247 0.100(4) Uiso 1 2 i calc R . .
C33 C -0.0654(6) 0.3536(7) 0.1987(3) 0.121(2) Uani 1 2 i d . . .
H33 H -0.1281 0.3702 0.2043 0.100(4) Uiso 1 2 i calc R C .
C34 C -0.0882(7) 0.2541(7) 0.1787(4) 0.136(3) Uani 1 2 i d . C .
H34 H -0.1667 0.2024 0.1698 0.100(4) Uiso 1 2 i calc R . .
C35 C 0.0005(7) 0.2282(5) 0.1715(4) 0.140(3) Uani 1 2 i d . . .
H35 H -0.0153 0.1584 0.1588 0.100(4) Uiso 1 2 i calc R C .
C36 C 0.1198(5) 0.3083(4) 0.1835(3) 0.1000(17) Uani 1 2 i d . C .
H36 H 0.1816 0.2911 0.1770 0.100(4) Uiso 1 2 i calc R . .
C41 C 0.9506(6) 0.9718(6) 0.3111(4) 0.124(2) Uani 1 2 i d . . .
H41 H 0.9554 1.0433 0.3051 0.182(4) Uiso 1 2 i calc R D 1
C42 C 1.0097(14) 0.9847(17) 0.3816(8) 0.181(10) Uani 0.50 2 i d P E 1
H42A H 0.9612 0.9982 0.4066 0.182(4) Uiso 0.50 2 i calc PR E 1
H42B H 1.0876 1.0431 0.3922 0.182(4) Uiso 0.50 2 i calc PR E 1
H42C H 1.0204 0.9216 0.3937 0.182(4) Uiso 0.50 2 i calc PR E 1
C43 C 0.9912(8) 0.9506(10) 0.2544(6) 0.189(5) Uani 0.75 2 i d P E 1
H43A H 0.9352 0.9516 0.2124 0.182(4) Uiso 0.75 2 i calc PR E 1
H43B H 0.9944 0.8825 0.2554 0.182(4) Uiso 0.75 2 i calc PR E 1
H43C H 1.0705 1.0037 0.2580 0.182(4) Uiso 0.75 2 i calc PR E 1
C45 C 0.3662(10) 0.8608(9) 0.4649(6) 0.160(4) Uiso 0.67 2 i d P F 1
H45A H 0.4532 0.8927 0.4758 0.182(4) Uiso 0.67 2 i calc PR F 1
H45B H 0.3428 0.8519 0.5060 0.182(4) Uiso 0.67 2 i calc PR F 1
H45C H 0.3331 0.9054 0.4391 0.182(4) Uiso 0.67 2 i calc PR F 1
C42' C 1.0148(14) 0.9017(15) 0.3434(12) 0.208(11) Uani 0.50 2 i d P E 2
H42D H 0.9563 0.8302 0.3378 0.182(4) Uiso 0.50 2 i calc PR E 2
H42E H 1.0532 0.9262 0.3909 0.182(4) Uiso 0.50 2 i calc PR E 2
H42F H 1.0751 0.9050 0.3216 0.182(4) Uiso 0.50 2 i calc PR E 2
C43' C 0.994(2) 1.0721(19) 0.314(2) 0.24(3) Uani 0.25 2 i d P E 2
H43D H 0.9295 1.0941 0.2946 0.182(4) Uiso 0.25 2 i calc PR E 2
H43E H 1.0530 1.0950 0.2895 0.182(4) Uiso 0.25 2 i calc PR E 2
H43F H 1.0319 1.1027 0.3607 0.182(4) Uiso 0.25 2 i calc PR E 2
C45' C 0.405(2) 0.7935(19) 0.4927(11) 0.162(8) Uiso 0.33 2 i d P F 2
H45D H 0.4864 0.8267 0.4894 0.182(4) Uiso 0.33 2 i calc PR F 2
H45E H 0.3967 0.7325 0.5160 0.182(4) Uiso 0.33 2 i calc PR F 2
H45F H 0.3882 0.8423 0.5173 0.182(4) Uiso 0.33 2 i calc PR F 2
C44 C 0.3220(7) 0.7627(6) 0.4267(4) 0.134(2) Uani 1 2 i d . . .
H44 H 0.3519 0.7211 0.4593 0.182(4) Uiso 1 2 i calc R F 1
C46 C 0.1990(7) 0.7105(7) 0.4117(4) 0.177(3) Uani 1 2 i d . F .
H46A H 0.1740 0.7179 0.4510 0.182(4) Uiso 1 2 i calc R . .
H46B H 0.1759 0.6371 0.3982 0.182(4) Uiso 1 2 i calc R . .
H46C H 0.1604 0.7397 0.3753 0.182(4) Uiso 1 2 i calc R . .
C47 C 0.7634(5) 0.4309(5) 0.3425(3) 0.0997(17) Uani 1 2 i d . C .
H47 H 0.7403 0.4531 0.3801 0.182(4) Uiso 1 2 i calc R . .
C48 C 0.7957(6) 0.3405(5) 0.3618(3) 0.165(3) Uani 1 2 i d . . .
H48A H 0.7276 0.2848 0.3705 0.182(4) Uiso 1 2 i calc R C .
H48B H 0.8637 0.3629 0.4020 0.182(4) Uiso 1 2 i calc R . .
H48C H 0.8166 0.3153 0.3255 0.182(4) Uiso 1 2 i calc R . .
C49 C 0.8632(5) 0.5267(5) 0.3297(4) 0.148(3) Uani 1 2 i d . . .
H49A H 0.8349 0.5818 0.3200 0.182(4) Uiso 1 2 i calc R C .
H49B H 0.8856 0.5086 0.2917 0.182(4) Uiso 1 2 i calc R . .
H49C H 0.9326 0.5507 0.3692 0.182(4) Uiso 1 2 i calc R . .
C51 C 0.6433(4) 0.9429(3) 0.3887(2) 0.0707(13) Uani 1 2 i d . . .
H51 H 0.5728 0.9423 0.4016 0.182(4) Uiso 1 2 i calc R . .
C52 C 0.7267(5) 0.9258(4) 0.4517(2) 0.112(2) Uani 1 2 i d . . .
H52A H 0.6846 0.8593 0.4660 0.182(4) Uiso 1 2 i calc R . .
H52B H 0.7509 0.9816 0.4873 0.182(4) Uiso 1 2 i calc R . .
H52C H 0.7974 0.9256 0.4416 0.182(4) Uiso 1 2 i calc R . .
C53 C 0.6950(6) 1.0456(3) 0.3621(3) 0.124(2) Uani 1 2 i d . . .
H53A H 0.6351 1.0501 0.3234 0.182(4) Uiso 1 2 i calc R . .
H53B H 0.7651 1.0503 0.3492 0.182(4) Uiso 1 2 i calc R . .
H53C H 0.7181 1.1025 0.3968 0.182(4) Uiso 1 2 i calc R . .
C54 C 0.6420(5) 0.9363(3) 0.1600(2) 0.0806(15) Uani 1 2 i d . . .
H54 H 0.7237 0.9777 0.1902 0.182(4) Uiso 1 2 i calc R . .
C55 C 0.5809(5) 1.0071(4) 0.1545(3) 0.117(2) Uani 1 2 i d . . .
H55A H 0.5766 1.0257 0.1984 0.182(4) Uiso 1 2 i calc R . .
H55B H 0.5003 0.9729 0.1241 0.182(4) Uiso 1 2 i calc R . .
H55C H 0.6254 1.0697 0.1373 0.182(4) Uiso 1 2 i calc R . .
C56 C 0.6627(5) 0.9015(4) 0.0993(3) 0.108(2) Uani 1 2 i d . . .
H56A H 0.7071 0.8579 0.1109 0.182(4) Uiso 1 2 i calc R . .
H56B H 0.7086 0.9618 0.0808 0.182(4) Uiso 1 2 i calc R . .
H56C H 0.5860 0.8618 0.0663 0.182(4) Uiso 1 2 i calc R . .
C57 C 0.2831(5) 0.8197(4) 0.2190(3) 0.0828(15) Uani 1 2 i d . . .
H57 H 0.2785 0.8357 0.1723 0.182(4) Uiso 1 2 i calc R . .
C58 C 0.1591(5) 0.7408(4) 0.2140(3) 0.0931(16) Uani 1 2 i d . . .
H58A H 0.1413 0.6789 0.1849 0.182(4) Uiso 1 2 i calc R . .
H58B H 0.1010 0.7702 0.1956 0.182(4) Uiso 1 2 i calc R . .
H58C H 0.1546 0.7222 0.2584 0.182(4) Uiso 1 2 i calc R . .
C59 C 0.3284(5) 0.9221(4) 0.2580(4) 0.137(2) Uani 1 2 i d . . .
H59A H 0.4082 0.9646 0.2549 0.182(4) Uiso 1 2 i calc R . .
H59B H 0.3321 0.9133 0.3046 0.182(4) Uiso 1 2 i calc R . .
H59C H 0.2749 0.9563 0.2403 0.182(4) Uiso 1 2 i calc R . .
O60 O 0.010(3) -0.070(3) 0.0867(17) 0.476(15) Uiso 0.50 2 i d P . .
C61 C -0.0191(16) 0.020(2) 0.0436(10) 0.385(10) Uiso 1 2 i d . . .
H61A H -0.1070 -0.0129 0.0258 0.578 Uiso 1 2 i calc R . .
H61B H -0.0027 0.0741 0.0793 0.578 Uiso 1 2 i calc R . .
C62 C 0.0126(19) 0.0760(17) -0.0054(17) 0.442(13) Uiso 1 2 i d . . .
H62A H 0.1005 0.1015 0.0106 0.663 Uiso 1 2 i calc R . .
H62B H -0.0038 0.1368 0.0035 0.663 Uiso 1 2 i calc R . .
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 O17 1.767(3) . ?
Ti1 O19 1.952(2) . ?
Ti1 O9 1.972(2) . ?
Ti1 O7 1.972(2) . ?
Ti1 O2 2.038(2) . ?
Ti1 O6 2.045(2) . ?
Ti1 Ti2 3.1162(10) . ?
Ti1 Ti3 3.1166(10) . ?
Ti2 O15 1.768(3) . ?
Ti2 O5 1.960(2) . ?
Ti2 O19 1.965(2) . ?
Ti2 O8 1.974(2) . ?
Ti2 O3 2.016(2) . ?
Ti2 O2 2.035(2) . ?
Ti2 Ti3 3.1180(10) . ?
Ti3 O14 1.763(2) . ?
Ti3 O4 1.961(2) . ?
Ti3 O19 1.966(2) . ?
Ti3 O10 1.976(2) . ?
Ti3 O6 2.020(2) . ?
Ti3 O3 2.043(2) . ?
Ti4 O18 1.793(3) . ?
Ti4 O16 1.802(3) . ?
Ti4 O11 1.923(2) . ?
Ti4 O13 2.002(2) . ?
Ti4 O12 2.043(2) . ?
Ti4 O1 2.186(3) . ?
P1 O12 1.508(2) . ?
P1 O5 1.538(2) . ?
P1 O9 1.539(2) . ?
P1 C11 1.791(4) . ?
P2 O11 1.514(2) . ?
P2 O8 1.533(3) . ?
P2 O4 1.536(2) . ?
P2 C21 1.791(4) . ?
P3 O13 1.504(2) . ?
P3 O10 1.531(2) . ?
P3 O7 1.539(2) . ?
P3 C31 1.785(4) . ?
O1 C1 1.410(5) . ?
O1 C4 1.429(18) . ?
O1 C4' 1.49(2) . ?
O2 C51 1.439(4) . ?
O3 C54 1.460(4) . ?
O6 C57 1.425(4) . ?
O14 C8 1.419(5) . ?
O15 C41 1.415(6) . ?
O16 C5 1.411(5) . ?
O17 C44 1.376(6) . ?
O18 C47 1.422(6) . ?
C1 C2 1.47(2) . ?
C1 C2' 1.50(3) . ?
C3 C4 1.407(19) . ?
C3 C2 1.44(3) . ?
C3 C2' 1.51(3) . ?
C3 C4' 1.55(2) . ?
C5 C7 1.487(7) . ?
C5 C6 1.490(6) . ?
C8 C9 1.454(6) . ?
C8 C10 1.471(6) . ?
C11 C12 1.352(5) . ?
C11 C16 1.411(5) . ?
C12 C13 1.385(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.347(7) . ?
C15 C16 1.384(6) . ?
C21 C22 1.369(6) . ?
C21 C26 1.376(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.373(7) . ?
C24 C25 1.345(6) . ?
C25 C26 1.381(6) . ?
C31 C32 1.363(6) . ?
C31 C36 1.380(6) . ?
C32 C33 1.373(7) . ?
C33 C34 1.334(8) . ?
C34 C35 1.332(9) . ?
C35 C36 1.424(7) . ?
C41 C43' 1.28(2) . ?
C41 C42 1.418(16) . ?
C41 C43 1.461(10) . ?
C41 C42' 1.536(15) . ?
C45 C44 1.395(11) . ?
C45' C44 1.42(2) . ?
C44 C46 1.363(7) . ?
C47 C48 1.485(6) . ?
C47 C49 1.510(7) . ?
C51 C53 1.493(6) . ?
C51 C52 1.517(6) . ?
C54 C55 1.446(6) . ?
C54 C56 1.458(6) . ?
C57 C59 1.451(6) . ?
C57 C58 1.484(6) . ?
O60 C62 1.62(4) 2 ?
O60 C61 1.63(3) . ?
C61 C62 1.33(2) . ?
C62 O60 1.62(4) 2 ?
C62 C62 2.03(4) 2 ?
