#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020873.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_4020873
loop_
_publ_author_name
'Carlos E. Godinez'
'Gerardo Zepeda'
'Christopher J. Mortko'
'Hung Dang'
'Miguel A. García-Garibay'
_publ_section_title
;
 Molecular Crystals with Moving Parts:
 Synthesis, Characterization, and Crystal Packing of
 Molecular Gyroscopes with Methyl-Substituted
 Triptycyl Frames
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1652
_journal_page_last               1662
_journal_paper_doi               10.1021/jo035517i
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C78 H64'
_chemical_formula_weight         1001.29
_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                109.772(7)
_cell_angle_beta                 99.286(6)
_cell_angle_gamma                92.006(6)
_cell_formula_units_Z            2
_cell_length_a                   10.672(3)
_cell_length_b                   13.741(4)
_cell_length_c                   20.206(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2739.1(14)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.214
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4020873
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
C1 C 0.5857(3) 0.54051(19) 0.06463(15) 0.0290(7) Uani 1 1 d . . .
H1 H 0.6452 0.5678 0.1084 0.035 Uiso 1 1 calc R . .
C2 C 0.4624(3) 0.56908(18) 0.06065(14) 0.0217(7) Uani 1 1 d . . .
C3 C 0.3780(3) 0.5285(2) -0.00415(15) 0.0309(8) Uani 1 1 d . . .
H3 H 0.2935 0.5483 -0.0073 0.037 Uiso 1 1 calc R . .
C4 C 0.4231(2) 0.64214(19) 0.12225(15) 0.0222(7) Uani 1 1 d . . .
C5 C 0.3907(2) 0.70345(18) 0.17252(14) 0.0214(7) Uani 1 1 d . . .
C6 C 0.3493(2) 0.78222(18) 0.23308(14) 0.0189(6) Uani 1 1 d . . .
C7 C 0.2759(2) 0.92656(18) 0.34057(14) 0.0190(6) Uani 1 1 d . . .
C8 C 0.2385(2) 0.83870(18) 0.20932(14) 0.0179(6) Uani 1 1 d . . .
C9 C 0.1801(2) 0.81964(19) 0.13942(14) 0.0229(7) Uani 1 1 d . . .
H9 H 0.2044 0.7650 0.1017 0.027 Uiso 1 1 calc R . .
C10 C 0.0864(2) 0.87983(19) 0.12415(15) 0.0250(7) Uani 1 1 d . . .
H10 H 0.0451 0.8658 0.0761 0.030 Uiso 1 1 calc R . .
C11 C 0.0530(2) 0.96075(19) 0.17921(14) 0.0246(7) Uani 1 1 d . . .
H11 H -0.0099 1.0034 0.1688 0.030 Uiso 1 1 calc R . .
C12 C 0.1112(2) 0.97957(19) 0.24957(14) 0.0223(7) Uani 1 1 d . . .
H12 H 0.0889 1.0360 0.2869 0.027 Uiso 1 1 calc R . .
C13 C 0.2006(2) 0.91774(18) 0.26578(14) 0.0186(6) Uani 1 1 d . . .
C14 C 0.2994(2) 0.73858(18) 0.28497(14) 0.0180(6) Uani 1 1 d . . .
C15 C 0.2806(2) 0.63513(19) 0.27715(14) 0.0230(7) Uani 1 1 d . . .
H15 H 0.3078 0.5841 0.2385 0.028 Uiso 1 1 calc R . .
C16 C 0.2228(2) 0.60392(19) 0.32453(14) 0.0236(7) Uani 1 1 d . . .
C17 C 0.1992(3) 0.49097(18) 0.31376(15) 0.0361(8) Uani 1 1 d . . .
H17A H 0.2419 0.4778 0.3562 0.054 Uiso 1 1 calc R . .
H17B H 0.2329 0.4492 0.2718 0.054 Uiso 1 1 calc R . .
H17C H 0.1072 0.4720 0.3062 0.054 Uiso 1 1 calc R . .
C18 C 0.1856(2) 0.6802(2) 0.38173(14) 0.0226(7) Uani 1 1 d . . .
C19 C 0.1194(3) 0.6501(2) 0.43361(14) 0.0321(8) Uani 1 1 d . . .
H19A H 0.0974 0.7127 0.4690 0.048 Uiso 1 1 calc R . .
H19B H 0.1764 0.6133 0.4580 0.048 Uiso 1 1 calc R . .
H19C H 0.0415 0.6045 0.4075 0.048 Uiso 1 1 calc R . .
C20 C 0.2065(2) 0.78481(19) 0.38997(14) 0.0214(7) Uani 1 1 d . . .
H20 H 0.1822 0.8364 0.4294 0.026 Uiso 1 1 calc R . .
C21 C 0.2622(2) 0.81478(18) 0.34143(13) 0.0172(6) Uani 1 1 d . . .
C22 C 0.4539(2) 0.87112(18) 0.27675(13) 0.0173(6) Uani 1 1 d . . .
C23 C 0.5719(2) 0.88434(19) 0.25929(14) 0.0205(6) Uani 1 1 d . . .
H23 H 0.5991 0.8298 0.2227 0.025 Uiso 1 1 calc R . .
C24 C 0.6516(2) 0.97590(19) 0.29431(14) 0.0208(6) Uani 1 1 d . . .
C25 C 0.7779(2) 0.9898(2) 0.27249(15) 0.0304(7) Uani 1 1 d . . .
H25A H 0.7761 1.0453 0.2522 0.046 Uiso 1 1 calc R . .
H25B H 0.7932 0.9248 0.2366 0.046 Uiso 1 1 calc R . .
H25C H 0.8464 1.0083 0.3145 0.046 Uiso 1 1 calc R . .
C26 C 0.6107(2) 1.05579(19) 0.34762(14) 0.0219(7) Uani 1 1 d . . .
C27 C 0.6915(2) 1.15818(18) 0.38484(15) 0.0316(8) Uani 1 1 d . . .
H27A H 0.6482 1.2044 0.4208 0.047 Uiso 1 1 calc R . .
H27B H 0.7043 1.1904 0.3496 0.047 Uiso 1 1 calc R . .
H27C H 0.7744 1.1463 0.4083 0.047 Uiso 1 1 calc R . .
C28 C 0.4925(2) 1.04129(19) 0.36503(14) 0.0215(6) Uani 1 1 d . . .
H28 H 0.4646 1.0962 0.4011 0.026 Uiso 1 1 calc R . .
C29 C 0.4136(2) 0.94905(18) 0.33145(13) 0.0167(6) Uani 1 1 d . . .
C30 C 0.2355(2) 1.00079(18) 0.40741(14) 0.0192(6) Uani 1 1 d . . .
C31 C 0.1094(3) 1.0207(2) 0.40920(15) 0.0301(7) Uani 1 1 d . . .
H31 H 0.0469 0.9916 0.3669 0.036 Uiso 1 1 calc R . .
C32 C 0.0729(3) 1.0825(2) 0.47197(16) 0.0404(9) Uani 1 1 d . . .
H32 H -0.0132 1.0979 0.4716 0.049 Uiso 1 1 calc R . .
C33 C 0.1613(3) 1.1214(2) 0.53463(17) 0.0409(9) Uani 1 1 d . . .
H33 H 0.1369 1.1656 0.5771 0.049 Uiso 1 1 calc R . .
C34 C 0.2845(3) 1.0962(2) 0.53539(15) 0.0334(8) Uani 1 1 d . . .
H34 H 0.3449 1.1193 0.5789 0.040 Uiso 1 1 calc R . .
C35 C 0.3200(3) 1.03653(19) 0.47210(14) 0.0269(7) Uani 1 1 d . . .
H35 H 0.4057 1.0195 0.4731 0.032 Uiso 1 1 calc R . .
C36 C 1.1272(3) 0.01425(19) -0.00518(14) 0.0247(7) Uani 1 1 d . . .
H36 H 1.2141 0.0240 -0.0088 0.030 Uiso 1 1 calc R . .
C37 C 1.0779(2) 0.08680(19) 0.04735(14) 0.0230(7) Uani 1 1 d . . .
H37 H 1.1310 0.1462 0.0798 0.028 Uiso 1 1 calc R . .
C38 C 0.9495(2) 0.07338(18) 0.05308(13) 0.0204(6) Uani 1 1 d . . .
C39 C 0.9003(2) 0.14867(19) 0.10886(14) 0.0225(7) Uani 1 1 d . . .
C40 C 0.8622(2) 0.21094(19) 0.15622(14) 0.0217(7) Uani 1 1 d . . .
C41 C 0.8183(2) 0.28993(18) 0.21457(14) 0.0193(6) Uani 1 1 d . . .
C42 C 0.7435(2) 0.43547(18) 0.32105(14) 0.0186(6) Uani 1 1 d . . .
C43 C 0.8967(2) 0.30263(18) 0.28899(14) 0.0188(6) Uani 1 1 d . . .
C44 C 0.9956(2) 0.24631(19) 0.30058(14) 0.0207(6) Uani 1 1 d . . .
H44 H 1.0179 0.1924 0.2617 0.025 Uiso 1 1 calc R . .
C45 C 1.0633(2) 0.26824(19) 0.36969(14) 0.0223(7) Uani 1 1 d . . .
H45 H 1.1308 0.2283 0.3783 0.027 Uiso 1 1 calc R . .
C46 C 1.0324(2) 0.34763(19) 0.42523(14) 0.0229(7) Uani 1 1 d . . .
H46 H 1.0798 0.3635 0.4722 0.027 Uiso 1 1 calc R . .
C47 C 0.9319(2) 0.40524(19) 0.41324(14) 0.0206(6) Uani 1 1 d . . .
H47 H 0.9127 0.4613 0.4520 0.025 Uiso 1 1 calc R . .
C48 C 0.8597(2) 0.38175(18) 0.34561(14) 0.0182(6) Uani 1 1 d . . .
C49 C 0.6806(2) 0.26703(19) 0.22142(14) 0.0197(6) Uani 1 1 d . . .
C50 C 0.6031(2) 0.17608(19) 0.18314(14) 0.0221(7) Uani 1 1 d . . .
H50 H 0.6322 0.1239 0.1459 0.026 Uiso 1 1 calc R . .
C51 C 0.4832(3) 0.15990(19) 0.19829(15) 0.0234(7) Uani 1 1 d . . .
C52 C 0.4027(2) 0.05860(19) 0.15780(15) 0.0352(8) Uani 1 1 d . . .
H52A H 0.3969 0.0194 0.1898 0.053 Uiso 1 1 calc R . .
H52B H 0.4418 0.0180 0.1177 0.053 Uiso 1 1 calc R . .
H52C H 0.3170 0.0724 0.1395 0.053 Uiso 1 1 calc R . .
C53 C 0.3141(2) 0.2225(2) 0.27176(16) 0.0340(8) Uani 1 1 d . . .
H53A H 0.2467 0.2152 0.2308 0.051 Uiso 1 1 calc R . .
H53B H 0.3028 0.2828 0.3126 0.051 Uiso 1 1 calc R . .
H53C H 0.3094 0.1597 0.2843 0.051 Uiso 1 1 calc R . .
C54 C 0.4418(2) 0.23732(19) 0.25271(15) 0.0241(7) Uani 1 1 d . . .
C55 C 0.5210(2) 0.32898(19) 0.29110(14) 0.0225(7) Uani 1 1 d . . .
H55 H 0.4919 0.3819 0.3279 0.027 Uiso 1 1 calc R . .
C56 C 0.6414(2) 0.34417(18) 0.27651(14) 0.0181(6) Uani 1 1 d . . .
C57 C 0.7966(2) 0.47681(19) 0.26764(14) 0.0195(6) Uani 1 1 d . . .
C58 C 0.8267(2) 0.57998(19) 0.27550(14) 0.0215(7) Uani 1 1 d . . .
H58 H 0.8076 0.6336 0.3157 0.026 Uiso 1 1 calc R . .
C59 C 0.8843(2) 0.6066(2) 0.22572(15) 0.0242(7) Uani 1 1 d . . .
C60 C 0.9159(3) 0.71939(19) 0.23699(15) 0.0353(8) Uani 1 1 d . . .
H60A H 1.0084 0.7341 0.2434 0.053 Uiso 1 1 calc R . .
H60B H 0.8856 0.7629 0.2797 0.053 Uiso 1 1 calc R . .
H60C H 0.8740 0.7346 0.1952 0.053 Uiso 1 1 calc R . .
C61 C 0.9747(3) 0.5546(2) 0.11170(15) 0.0364(8) Uani 1 1 d . . .
H61A H 0.9891 0.4904 0.0748 0.055 Uiso 1 1 calc R . .
H61B H 1.0564 0.5963 0.1350 0.055 Uiso 1 1 calc R . .
H61C H 0.9182 0.5943 0.0896 0.055 Uiso 1 1 calc R . .
C62 C 0.9135(2) 0.5283(2) 0.16667(15) 0.0244(7) Uani 1 1 d . . .
C63 C 0.8875(2) 0.4242(2) 0.15967(14) 0.0235(7) Uani 1 1 d . . .
H63 H 0.9078 0.3702 0.1201 0.028 Uiso 1 1 calc R . .
C64 C 0.8320(2) 0.39987(19) 0.21056(14) 0.0200(6) Uani 1 1 d . . .
C65 C 0.6847(2) 0.51441(19) 0.37800(15) 0.0225(7) Uani 1 1 d . . .
C66 C 0.6129(2) 0.58861(19) 0.36077(16) 0.0285(7) Uani 1 1 d . . .
H66 H 0.6070 0.5932 0.3145 0.034 Uiso 1 1 calc R . .
C67 C 0.5504(3) 0.6555(2) 0.40984(17) 0.0354(8) Uani 1 1 d . . .
H67 H 0.5028 0.7058 0.3973 0.043 Uiso 1 1 calc R . .
C68 C 0.5571(3) 0.6492(2) 0.47733(17) 0.0411(9) Uani 1 1 d . . .
H68 H 0.5175 0.6969 0.5120 0.049 Uiso 1 1 calc R . .
C69 C 0.6213(3) 0.5736(2) 0.49326(16) 0.0410(9) Uani 1 1 d . . .
H69 H 0.6243 0.5681 0.5391 0.049 Uiso 1 1 calc R . .
C70 C 0.6823(2) 0.5046(2) 0.44398(15) 0.0308(7) Uani 1 1 d . . .
H70 H 0.7227 0.4503 0.4555 0.037 Uiso 1 1 calc R . .
C1S C 0.5291(3) 0.7812(2) 1.00144(17) 0.0393(8) Uani 1 1 d . . .
C2S C 0.5688(3) 0.7144(2) 0.94225(17) 0.0379(8) Uani 1 1 d . . .
H2S H 0.5088 0.6842 0.8990 0.045 Uiso 1 1 calc R . .
C3S C 0.6939(3) 0.6902(2) 0.94412(17) 0.0390(8) Uani 1 1 d . . .
C4S C 0.7803(3) 0.7320(2) 1.00780(18) 0.0418(9) Uani 1 1 d . . .
H4S H 0.8660 0.7150 1.0102 0.050 Uiso 1 1 calc R . .
C5S C 0.7415(3) 0.7994(2) 1.06866(17) 0.0425(9) Uani 1 1 d . . .
H5S H 0.8012 0.8283 1.1122 0.051 Uiso 1 1 calc R . .
C6S C 0.6174(3) 0.8240(2) 1.06576(17) 0.0399(8) Uani 1 1 d . . .
H6S H 0.5915 0.8699 1.1071 0.048 Uiso 1 1 calc R . .
C7S C 0.3915(3) 0.8047(2) 0.99823(17) 0.0519(10) Uani 1 1 d . . .
H7S1 H 0.3806 0.8669 0.9853 0.078 Uiso 1 1 calc R . .
H7S2 H 0.3680 0.8167 1.0451 0.078 Uiso 1 1 calc R . .
H7S3 H 0.3367 0.7457 0.9622 0.078 Uiso 1 1 calc R . .
C8S C 0.7350(3) 0.6195(2) 0.88049(17) 0.0520(10) Uani 1 1 d . . .
H8S1 H 0.8168 0.6482 0.8755 0.078 Uiso 1 1 calc R . .
H8S2 H 0.6709 0.6115 0.8379 0.078 Uiso 1 1 calc R . .
H8S3 H 0.7446 0.5516 0.8856 0.078 Uiso 1 1 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
C1 C2 1.384(3) . ?
C1 C3 1.392(3) 2_665 ?
C2 C3 1.388(4) . ?
C2 C4 1.444(3) . ?
C3 C1 1.392(3) 2_665 ?
C4 C5 1.190(3) . ?
C5 C6 1.475(3) . ?
C6 C14 1.525(3) . ?
C6 C8 1.537(3) . ?
C6 C22 1.541(3) . ?
C7 C30 1.529(3) . ?
C7 C21 1.544(3) . ?
C7 C29 1.544(3) . ?
C7 C13 1.556(4) . ?
C8 C9 1.381(3) . ?
C8 C13 1.409(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.372(3) . ?
C14 C15 1.380(3) . ?
C14 C21 1.387(3) . ?
C15 C16 1.389(3) . ?
C16 C18 1.397(3) . ?
C16 C17 1.499(3) . ?
C18 C20 1.395(3) . ?
C18 C19 1.511(3) . ?
C20 C21 1.389(3) . ?
C22 C23 1.384(3) . ?
C22 C29 1.392(3) . ?
C23 C24 1.391(3) . ?
C24 C26 1.393(3) . ?
C24 C25 1.509(3) . ?
C26 C28 1.389(3) . ?
C26 C27 1.509(3) . ?
C28 C29 1.391(3) . ?
C30 C35 1.385(4) . ?
C30 C31 1.386(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.378(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.386(3) . ?
C36 C37 1.378(3) . ?
C36 C38 1.394(3) 2_755 ?
C37 C38 1.404(3) . ?
C38 C36 1.394(3) 2_755 ?
C38 C39 1.434(3) . ?
C39 C40 1.187(3) . ?
C40 C41 1.462(3) . ?
C41 C49 1.529(3) . ?
C41 C64 1.543(3) . ?
C41 C43 1.549(4) . ?
C42 C65 1.527(3) . ?
C42 C56 1.548(3) . ?
C42 C57 1.548(3) . ?
C42 C48 1.563(3) . ?
C43 C44 1.366(3) . ?
C43 C48 1.408(3) . ?
C44 C45 1.392(3) . ?
C45 C46 1.369(3) . ?
C46 C47 1.394(3) . ?
C47 C48 1.382(3) . ?
C49 C50 1.383(3) . ?
C49 C56 1.386(3) . ?
C50 C51 1.390(3) . ?
C51 C54 1.391(3) . ?
C51 C52 1.505(3) . ?
C53 C54 1.499(3) . ?
C54 C55 1.399(3) . ?
C55 C56 1.388(3) . ?
C57 C64 1.391(3) . ?
C57 C58 1.392(3) . ?
C58 C59 1.399(3) . ?
C59 C62 1.398(3) . ?
C59 C60 1.505(3) . ?
C61 C62 1.510(3) . ?
C62 C63 1.402(3) . ?
C63 C64 1.391(3) . ?
C65 C70 1.389(4) . ?
C65 C66 1.399(3) . ?
C66 C67 1.384(3) . ?
C67 C68 1.386(4) . ?
C68 C69 1.362(4) . ?
C69 C70 1.389(3) . ?
C1S C2S 1.379(4) . ?
C1S C6S 1.404(4) . ?
C1S C7S 1.510(4) . ?
C2S C3S 1.385(4) . ?
C3S C4S 1.384(4) . ?
C3S C8S 1.468(4) . ?
C4S C5S 1.401(4) . ?
C5S C6S 1.375(4) . ?
