#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100604.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_8100604
loop_
_publ_author_name
'Bryan, Jeffrey C.'
'Gakh, Andrei A.'
'Sachleben, Richard A.'
'Hay, Benjamin P.'
_publ_section_title
;
Refinement of the crystal structure of (9,10-triptyceno)-25-crown-
7, C₃₄H₄₀O₇, measured at 173 K
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              225
_journal_page_last               227
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C34 H40 O7'
_chemical_formula_structural     'C34 H40 O7'
_chemical_formula_sum            'C34 H40 O7'
_chemical_formula_weight         560.66
_chemical_melting_point          189
_chemical_name_common            (9,10-triptyceno)-25-crown-7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.642(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.115(2)
_cell_length_b                   15.7473(12)
_cell_length_c                   15.225(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2878.8(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.294
_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/n'
_cod_database_code               8100604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+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
O1 O Uani 0.21176(10) 0.75679(7) 0.87724(7) 1.000 0.0313(4) . .
O2 O Uani 0.3254(10) 0.8996(5) 0.8207(9) 0.560 0.056(2) . .
O3 O Uani 0.3077(10) 1.0217(7) 0.9529(6) 0.560 0.066(3) . .
O4 O Uani 0.1925(7) 1.0080(6) 1.1137(6) 0.560 0.0421(19) . .
O5 O Uani -0.0189(4) 0.9768(3) 1.2206(3) 0.560 0.0461(13) . .
O6 O Uani 0.00172(13) 0.87095(9) 1.38025(9) 0.560 0.0499(5) . .
O7 O Uani 0.12901(11) 0.74083(9) 1.30491(8) 1.000 0.0388(4) . .
C1 C Uani 0.17846(14) 0.67225(10) 1.00309(10) 1.000 0.0251(5) . .
C2 C Uani 0.14543(14) 0.66561(11) 1.17067(11) 1.000 0.0287(5) . .
C3 C Uani 0.07669(14) 0.72325(10) 1.02299(11) 1.000 0.0252(5) . .
C4 C Uani 0.05866(14) 0.71898(10) 1.11196(11) 1.000 0.0265(5) . .
C5 C Uani -0.03263(14) 0.75881(12) 1.13914(12) 1.000 0.0324(6) . .
C6 C Uani -0.10676(15) 0.80286(12) 1.07776(12) 1.000 0.0354(6) . .
C7 C Uani -0.08803(14) 0.80810(11) 0.99051(12) 1.000 0.0324(6) . .
C8 C Uani 0.00406(14) 0.76860(11) 0.96279(11) 1.000 0.0276(5) . .
C9 C Uani 0.15819(13) 0.58190(11) 1.03601(12) 1.000 0.0278(5) . .
C10 C Uani 0.14163(14) 0.57858(11) 1.12508(12) 1.000 0.0295(5) . .
C11 C Uani 0.12259(15) 0.50091(12) 1.16361(13) 1.000 0.0377(6) . .
C12 C Uani 0.11934(16) 0.42742(12) 1.11304(15) 1.000 0.0427(7) . .
C13 C Uani 0.13426(15) 0.43077(12) 1.02517(14) 1.000 0.0398(6) . .
C14 C Uani 0.15467(14) 0.50793(11) 0.98629(13) 1.000 0.0332(6) . .
C15 C Uani 0.27720(13) 0.70512(10) 1.06787(10) 1.000 0.0247(5) . .
C16 C Uani 0.25885(14) 0.70288(10) 1.15675(11) 1.000 0.0259(5) . .
C17 C Uani 0.34117(15) 0.73049(12) 1.22265(11) 1.000 0.0320(6) . .
C18 C Uani 0.44192(15) 0.75877(12) 1.19967(12) 1.000 0.0364(6) . .
C19 C Uani 0.46048(15) 0.75975(12) 1.11214(12) 1.000 0.0356(6) . .
C20 C Uani 0.37806(14) 0.73291(11) 1.04605(11) 1.000 0.0290(5) . .
C21 C Uani 0.19860(15) 0.67247(11) 0.90668(11) 1.000 0.0284(5) . .
C22 C Uani 0.25250(16) 0.75910(12) 0.79398(11) 1.000 0.0341(6) . .
C23 C Uani 0.25393(19) 0.84898(13) 0.76342(13) 0.560 0.0448(7) . .
C24 C Uani 0.3092(5) 0.9872(4) 0.7989(5) 0.560 0.057(2) . .
C25 C Uani 0.3669(5) 1.0334(3) 0.8790(4) 0.560 0.072(2) . .
C26 C Uani 0.2897(5) 0.9477(3) 0.9965(3) 0.560 0.0511(18) . .
C27 C Uani 0.2830(5) 0.9569(4) 1.0935(3) 0.560 0.0502(17) . .
C28 C Uani 0.0881(4) 0.9706(3) 1.0928(4) 0.560 0.0589(17) . .
C29 C Uani 0.0012(4) 1.0134(3) 1.1382(3) 0.560 0.0599(17) . .
C30 C Uani 0.0654(4) 0.9871(3) 1.2896(4) 0.560 0.0607(19) . .
C31 C Uani 0.0292(6) 0.9605(4) 1.3761(4) 0.560 0.061(2) . .
C32 C Uani 0.09766(18) 0.83018(15) 1.42303(13) 1.000 0.0482(7) . .
C33 C Uani 0.10036(16) 0.74009(14) 1.39245(11) 1.000 0.0398(6) . .
C34 C Uani 0.12553(16) 0.65882(12) 1.26678(11) 1.000 0.0352(6) . .
C24A C Uani 0.3627(7) 0.9769(5) 0.8127(6) 0.440 0.060(3) . .
C25A C Uani 0.2929(7) 1.0279(4) 0.8634(4) 0.440 0.064(3) . .
C26A C Uani 0.3468(6) 0.9787(5) 1.0170(5) 0.440 0.074(3) . .
C27A C Uani 0.2544(7) 0.9367(5) 1.0585(6) 0.440 0.068(3) . .
C28A C Uani 0.1201(5) 0.9611(3) 1.1531(4) 0.440 0.0539(17) . .
C29A C Uani 0.0541(5) 1.0314(3) 1.1870(5) 0.440 0.061(2) . .
C30A C Uani 0.0377(8) 1.0102(5) 1.3335(5) 0.440 0.079(3) . .
C31A C Uani -0.0197(7) 0.9593(5) 1.3887(6) 0.440 0.068(3) . .
O4A O Uani 0.1970(10) 0.9977(9) 1.1049(10) 0.440 0.066(3) . .
O2A O Uani 0.3476(12) 0.8874(6) 0.8187(11) 0.440 0.051(3) . .
O3A O Uani 0.3049(12) 1.0357(8) 0.9528(6) 0.440 0.061(3) . .
C23A C Uani 0.25393(19) 0.84898(13) 0.76342(13) 0.440 0.0448(7) . .
O5A O Uani -0.0194(7) 1.0038(4) 1.2475(5) 0.440 0.072(2) . .
O6A O Uani 0.00172(13) 0.87095(9) 1.38025(9) 0.440 0.0499(5) . .
H17 H Uiso 0.32870 0.73000 1.28290 1.000 0.0380 calc R
H5 H Uiso -0.04470 0.75610 1.19950 1.000 0.0390 calc R
H6 H Uiso -0.17040 0.82940 1.09600 1.000 0.0430 calc R
H7 H Uiso -0.13840 0.83890 0.94910 1.000 0.0390 calc R
H8 H Uiso 0.01700 0.77280 0.90270 1.000 0.0330 calc R
H11 H Uiso 0.11190 0.49810 1.22420 1.000 0.0450 calc R
H12 H Uiso 0.10670 0.37420 1.13940 1.000 0.0510 calc R
H13 H Uiso 0.13060 0.38010 0.99100 1.000 0.0480 calc R
H14 H Uiso 0.16620 0.51010 0.92580 1.000 0.0400 calc R
H26B H Uiso 0.21940 0.92200 0.96790 0.560 0.0620 calc R
H27A H Uiso 0.27600 0.89970 1.11920 0.560 0.0600 calc R
H27B H Uiso 0.35350 0.98210 1.12250 0.560 0.0600 calc R
H28A H Uiso 0.09280 0.91000 1.11040 0.560 0.0710 calc R
H28B H Uiso 0.06590 0.97310 1.02790 0.560 0.0710 calc R
H29A H Uiso 0.02340 1.07340 1.14900 0.560 0.0720 calc R
H29B H Uiso -0.06970 1.01330 1.09750 0.560 0.0720 calc R
H30A H Uiso 0.08850 1.04750 1.29320 0.560 0.0730 calc R
H30B H Uiso 0.13050 0.95280 1.27830 0.560 0.0730 calc R
H31A H Uiso 0.08970 0.97360 1.42450 0.560 0.0730 calc R
H31B H Uiso -0.03670 0.99440 1.38620 0.560 0.0730 calc R
H32A H Uiso 0.09720 0.83170 1.48800 1.000 0.0580 calc R
H32B H Uiso 0.16500 0.86030 1.40940 1.000 0.0580 calc R
H33A H Uiso 0.15620 0.70740 1.43220 1.000 0.0480 calc R
H33B H Uiso 0.02660 0.71330 1.39300 1.000 0.0480 calc R
H34A H Uiso 0.05200 0.63250 1.27010 1.000 0.0420 calc R
H34B H Uiso 0.18340 0.62250 1.29990 1.000 0.0420 calc R
H18 H Uiso 0.49860 0.77760 1.24460 1.000 0.0440 calc R
H19 H Uiso 0.53000 0.77890 1.09720 1.000 0.0430 calc R
H20 H Uiso 0.39100 0.73360 0.98590 1.000 0.0350 calc R
H21A H Uiso 0.26640 0.63920 0.90030 1.000 0.0340 calc R
H21B H Uiso 0.13480 0.64540 0.86970 1.000 0.0340 calc R
H22A H Uiso 0.20400 0.72460 0.75020 1.000 0.0410 calc R
H22B H Uiso 0.32870 0.73510 0.79980 1.000 0.0410 calc R
H23A H Uiso 0.27770 0.85060 0.70370 0.560 0.0540 calc R
H23B H Uiso 0.17760 0.87250 0.75870 0.560 0.0540 calc R
H24A H Uiso 0.22900 1.00150 0.78880 0.560 0.0680 calc R
H24B H Uiso 0.34310 1.00180 0.74520 0.560 0.0680 calc R
H25A H Uiso 0.44380 1.01150 0.89360 0.560 0.0870 calc R
H25B H Uiso 0.37130 1.09470 0.86560 0.560 0.0870 calc R
H26A H Uiso 0.35070 0.90760 0.98890 0.560 0.0620 calc R
H23C H Uiso 0.26430 0.85180 0.70010 0.440 0.0540 calc R
H23D H Uiso 0.18350 0.87810 0.77150 0.440 0.0540 calc R
H24C H Uiso 0.34730 0.99380 0.74970 0.440 0.0720 calc R
H24D H Uiso 0.44170 0.99030 0.83350 0.440 0.0720 calc R
H25C H Uiso 0.29570 1.08640 0.84010 0.440 0.0770 calc R
H25D H Uiso 0.21580 1.00770 0.84580 0.440 0.0770 calc R
H26C H Uiso 0.39740 1.00850 1.06340 0.440 0.0900 calc R
H26D H Uiso 0.39060 0.93480 0.99040 0.440 0.0900 calc R
H27C H Uiso 0.20150 0.90950 1.01180 0.440 0.0810 calc R
H27D H Uiso 0.28600 0.89200 1.10010 0.440 0.0810 calc R
H28C H Uiso 0.15880 0.92790 1.20320 0.440 0.0650 calc R
H28D H Uiso 0.07030 0.92250 1.11490 0.440 0.0650 calc R
H29C H Uiso 0.10620 1.07400 1.21710 0.440 0.0730 calc R
H29D H Uiso 0.00970 1.05980 1.13610 0.440 0.0730 calc R
H30C H Uiso 0.03940 1.07000 1.35370 0.440 0.0940 calc R
H30D H Uiso 0.11530 0.99010 1.33490 0.440 0.0940 calc R
H31C H Uiso -0.10070 0.96950 1.37400 0.440 0.0820 calc R
H31D H Uiso 0.00240 0.97650 1.45110 0.440 0.0820 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
O1 C21 1.417(2) . . yes
O1 C22 1.421(2) . . yes
O2 C23 1.395(12) . . yes
O2 C24 1.426(11) . . yes
O2A C24A 1.426(12) . . yes
O2A C23A 1.452(15) . . yes
O3 C26 1.373(12) . . yes
O3 C25 1.424(12) . . yes
O3A C25A 1.355(11) . . yes
O3A C26A 1.374(14) . . yes
O4 C28 1.393(10) . . yes
O4 C27 1.426(11) . . yes
O4A C28A 1.386(15) . . yes
O4A C27A 1.427(16) . . yes
O5 C29 1.431(6) . . yes
O5 C30 1.374(7) . . yes
O5A C29A 1.431(10) . . yes
O5A C30A 1.401(11) . . yes
O6 C32 1.409(3) . . yes
O6 C31 1.452(7) . . yes
O6A C31A 1.424(8) . . yes
O6A C32 1.409(3) . . yes
O7 C33 1.421(2) . . yes
O7 C34 1.414(2) . . yes
C1 C3 1.535(2) . . no
C1 C9 1.539(2) . . no
C1 C21 1.520(2) . . no
C1 C15 1.536(2) . . no
C2 C4 1.536(2) . . no
C2 C10 1.534(2) . . no
C2 C34 1.518(2) . . no
C2 C16 1.535(2) . . no
C3 C4 1.402(2) . . no
C3 C8 1.382(2) . . no
C4 C5 1.382(2) . . no
C5 C6 1.392(3) . . no
C6 C7 1.380(3) . . no
C7 C8 1.391(2) . . no
C9 C10 1.398(3) . . no
C9 C14 1.387(3) . . no
C10 C11 1.389(3) . . no
C11 C12 1.388(3) . . no
C12 C13 1.375(3) . . no
C13 C14 1.388(3) . . no
C15 C20 1.379(2) . . no
C15 C16 1.401(2) . . no
C16 C17 1.387(2) . . no
C17 C18 1.387(3) . . no
C18 C19 1.381(3) . . no
C19 C20 1.386(2) . . no
C22 C23A 1.491(3) . . no
C22 C23 1.491(3) . . no
C24 C25 1.509(9) . . no
C24A C25A 1.459(11) . . no
C26 C27 1.497(7) . . no
C26A C27A 1.509(11) . . no
C28 C29 1.495(7) . . no
C28A C29A 1.497(8) . . no
C30 C31 1.502(9) . . no
C30A C31A 1.410(12) . . no
C32 C33 1.495(3) . . no
