#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/19/1501919.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_1501919
loop_
_publ_author_name
'Tsue, Hirohito'
'Ono, Kohei'
'Tokita, Satoshi'
'Ishibashi, Koichi'
'Matsui, Kazuhiro'
'Takahashi, Hiroki'
'Miyata, Kazuyuki'
'Takahashi, Daisuke'
'Tamura, Rui'
_publ_section_title
;
 Spontaneous and selective CO2 sorption under ambient conditions in
 seemingly nonporous molecular crystal of azacalix[5]arene pentamethyl
 ether.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              490
_journal_page_last               493
_journal_paper_doi               10.1021/ol102829h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C55 H75 N5 O5'
_chemical_formula_weight         886.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-08-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.3741
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.1150
_cell_length_b                   13.1050
_cell_length_c                   26.8951
_cell_measurement_temperature    298(2)
_cell_volume                     5690.762
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_radiation_wavelength     1.0024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9033
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.75
_reflns_number_total             5988
_cod_data_source_file            ol102829h_si_002.cif
_cod_data_source_block           cmpd_3
_cod_original_cell_volume        5690.761
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1501919
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-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
O(1) O 0.21747 -0.17314 0.20456 0.05000 Uiso 1.00
O(2) O 0.38206 -0.06991 0.16468 0.05000 Uiso 1.00
O(3) O 0.34825 0.13305 0.21348 0.05000 Uiso 1.00
O(4) O 0.12444 0.14063 0.22044 0.05000 Uiso 1.00
O(5) O 0.02950 -0.07324 0.17756 0.05000 Uiso 1.00
N(1) N 0.38864 -0.18065 0.25383 0.05000 Uiso 1.00
N(2) N 0.48768 0.10222 0.17277 0.05000 Uiso 1.00
N(3) N 0.19676 0.19012 0.14793 0.05000 Uiso 1.00
N(4) N -0.05551 0.11528 0.18971 0.05000 Uiso 1.00
N(5) N 0.10900 -0.18877 0.26286 0.05000 Uiso 1.00
C(1) C 0.19590 -0.18721 0.28960 0.05000 Uiso 1.00
C(2) C 0.22941 -0.19706 0.34378 0.05000 Uiso 1.00
C(3) C 0.31448 -0.19835 0.36994 0.05000 Uiso 1.00
C(4) C 0.36636 -0.19137 0.33982 0.05000 Uiso 1.00
C(5) C 0.33659 -0.18198 0.28537 0.05000 Uiso 1.00
C(6) C 0.44683 -0.10099 0.25874 0.05000 Uiso 1.00
C(7) C 0.50915 -0.07702 0.30565 0.05000 Uiso 1.00
C(8) C 0.56754 -0.00152 0.30865 0.05000 Uiso 1.00
C(9) C 0.55938 0.05466 0.26356 0.05000 Uiso 1.00
C(10) C 0.49580 0.03749 0.21656 0.05000 Uiso 1.00
C(11) C 0.40531 0.13318 0.14096 0.05000 Uiso 1.00
C(12) C 0.39170 0.15049 0.08802 0.05000 Uiso 1.00
C(13) C 0.31573 0.18105 0.05264 0.05000 Uiso 1.00
C(14) C 0.25080 0.19389 0.07249 0.05000 Uiso 1.00
C(15) C 0.25991 0.17576 0.12492 0.05000 Uiso 1.00
C(16) C 0.11020 0.17001 0.12862 0.05000 Uiso 1.00
C(17) C 0.05960 0.17166 0.07591 0.05000 Uiso 1.00
C(18) C -0.02603 0.15836 0.06056 0.05000 Uiso 1.00
C(19) C -0.05958 0.14437 0.10049 0.05000 Uiso 1.00
C(20) C -0.01236 0.13600 0.15299 0.05000 Uiso 1.00
C(21) C -0.01862 0.04624 0.23157 0.05000 Uiso 1.00
C(22) C -0.02621 0.06715 0.28034 0.05000 Uiso 1.00
C(23) C 0.00870 0.00630 0.32465 0.05000 Uiso 1.00
C(24) C 0.05388 -0.07867 0.31884 0.05000 Uiso 1.00
C(25) C 0.06335 -0.10321 0.27094 0.05000 Uiso 1.00
C(26) C 0.24970 -0.18007 0.25935 0.05000 Uiso 1.00
C(27) C 0.44180 -0.04571 0.21262 0.05000 Uiso 1.00
C(28) C 0.33900 0.14753 0.16032 0.05000 Uiso 1.00
C(29) C 0.07389 0.14893 0.16790 0.05000 Uiso 1.00
C(30) C 0.02361 -0.04318 0.22588 0.05000 Uiso 1.00
C(31) C 0.34914 -0.20945 0.42994 0.05000 Uiso 1.00
C(32) C 0.34392 -0.32176 0.44446 0.05000 Uiso 1.00
C(33) C 0.43932 -0.17208 0.45201 0.05000 Uiso 1.00
C(34) C 0.29926 -0.14211 0.45525 0.05000 Uiso 1.00
C(35) C 0.21257 -0.06925 0.18806 0.05000 Uiso 1.00
C(36) C 0.63355 0.02421 0.36124 0.05000 Uiso 1.00
C(37) C 0.65900 -0.07021 0.39686 0.05000 Uiso 1.00
C(38) C 0.71308 0.06626 0.35405 0.05000 Uiso 1.00
C(39) C 0.59402 0.10450 0.38693 0.05000 Uiso 1.00
C(40) C 0.41143 -0.14638 0.13791 0.05000 Uiso 1.00
C(41) C 0.30570 0.20181 -0.00534 0.05000 Uiso 1.00
C(42) C 0.36222 0.13032 -0.02404 0.05000 Uiso 1.00
C(43) C 0.32208 0.31459 -0.01320 0.05000 Uiso 1.00
C(44) C 0.21739 0.17777 -0.04146 0.05000 Uiso 1.00
C(45) C 0.37774 0.22261 0.24405 0.05000 Uiso 1.00
C(46) C -0.08157 0.16253 0.00240 0.05000 Uiso 1.00
C(47) C -0.03439 0.12924 -0.03483 0.05000 Uiso 1.00
C(48) C -0.15522 0.08807 -0.00942 0.05000 Uiso 1.00
C(49) C -0.11246 0.27231 -0.01063 0.05000 Uiso 1.00
C(50) C 0.13806 0.23682 0.24619 0.05000 Uiso 1.00
C(51) C -0.00092 0.03407 0.37776 0.05000 Uiso 1.00
C(52) C 0.08300 0.02242 0.42217 0.05000 Uiso 1.00
C(53) C -0.06751 -0.03368 0.38770 0.05000 Uiso 1.00
C(54) C -0.02529 0.14665 0.37889 0.05000 Uiso 1.00
C(55) C -0.04915 -0.10210 0.14248 0.05000 Uiso 1.00
H(1) H 0.18751 -0.20793 0.36653 0.05000 Uiso 1.00
H(2) H 0.43327 -0.19809 0.35993 0.05000 Uiso 1.00
H(3) H 0.51571 -0.12180 0.34090 0.05000 Uiso 1.00
H(4) H 0.60328 0.11608 0.26458 0.05000 Uiso 1.00
H(5) H 0.44375 0.13701 0.07336 0.05000 Uiso 1.00
H(6) H 0.19301 0.22594 0.04611 0.05000 Uiso 1.00
H(7) H 0.08572 0.18660 0.04476 0.05000 Uiso 1.00
H(8) H -0.12700 0.13255 0.09019 0.05000 Uiso 1.00
H(9) H -0.06131 0.13552 0.28381 0.05000 Uiso 1.00
H(10) H 0.08061 -0.12850 0.35313 0.05000 Uiso 1.00
H(11) H 0.37685 -0.37210 0.42528 0.05000 Uiso 1.00
H(12) H 0.37195 -0.33332 0.48733 0.05000 Uiso 1.00
H(13) H 0.27916 -0.34772 0.43294 0.05000 Uiso 1.00
H(14) H 0.44588 -0.09417 0.43841 0.05000 Uiso 1.00
H(15) H 0.46003 -0.17065 0.49555 0.05000 Uiso 1.00
H(16) H 0.48230 -0.22182 0.44067 0.05000 Uiso 1.00
H(17) H 0.23513 -0.16837 0.44680 0.05000 Uiso 1.00
H(18) H 0.32851 -0.14336 0.49805 0.05000 Uiso 1.00
H(19) H 0.29723 -0.06196 0.44211 0.05000 Uiso 1.00
H(20) H 0.25399 -0.05682 0.16522 0.05000 Uiso 1.00
H(21) H 0.15000 -0.05198 0.16148 0.05000 Uiso 1.00
H(22) H 0.22851 -0.01473 0.22112 0.05000 Uiso 1.00
H(23) H 0.67765 -0.13292 0.37602 0.05000 Uiso 1.00
H(24) H 0.71205 -0.05313 0.43248 0.05000 Uiso 1.00
H(25) H 0.60900 -0.09729 0.41063 0.05000 Uiso 1.00
H(26) H 0.70293 0.13840 0.33215 0.05000 Uiso 1.00
H(27) H 0.76017 0.08233 0.39252 0.05000 Uiso 1.00
H(28) H 0.74024 0.01138 0.33337 0.05000 Uiso 1.00
H(29) H 0.55852 0.06948 0.40992 0.05000 Uiso 1.00
H(30) H 0.64243 0.15271 0.41356 0.05000 Uiso 1.00
H(31) H 0.55023 0.15405 0.35774 0.05000 Uiso 1.00
H(32) H 0.39417 -0.22131 0.14918 0.05000 Uiso 1.00
H(33) H 0.38162 -0.13701 0.09515 0.05000 Uiso 1.00
H(34) H 0.47926 -0.14331 0.14772 0.05000 Uiso 1.00
H(35) H 0.35260 0.04983 -0.01536 0.05000 Uiso 1.00
H(36) H 0.34767 0.13598 -0.06718 0.05000 Uiso 1.00
H(37) H 0.42858 0.14743 -0.00587 0.05000 Uiso 1.00
H(38) H 0.38259 0.34144 0.01278 0.05000 Uiso 1.00
H(39) H 0.31932 0.32762 -0.05428 0.05000 Uiso 1.00
H(40) H 0.27417 0.36316 -0.00619 0.05000 Uiso 1.00
H(41) H 0.16964 0.22452 -0.03357 0.05000 Uiso 1.00
H(42) H 0.21348 0.19340 -0.08254 0.05000 Uiso 1.00
H(43) H 0.20260 0.09707 -0.03850 0.05000 Uiso 1.00
H(44) H 0.32641 0.27517 0.24103 0.05000 Uiso 1.00
H(45) H 0.40795 0.20145 0.28563 0.05000 Uiso 1.00
H(46) H 0.42328 0.26237 0.23059 0.05000 Uiso 1.00
H(47) H -0.01646 0.04815 -0.02985 0.05000 Uiso 1.00
H(48) H -0.07442 0.13909 -0.07629 0.05000 Uiso 1.00
H(49) H 0.02195 0.17399 -0.03018 0.05000 Uiso 1.00
H(50) H -0.19782 0.10529 0.01231 0.05000 Uiso 1.00
H(51) H -0.19277 0.09017 -0.05175 0.05000 Uiso 1.00
H(52) H -0.13297 0.00926 -0.00005 0.05000 Uiso 1.00
H(53) H -0.06162 0.32804 0.00178 0.05000 Uiso 1.00
H(54) H -0.14352 0.27965 -0.05347 0.05000 Uiso 1.00
H(55) H -0.15812 0.29414 0.00811 0.05000 Uiso 1.00
H(56) H 0.08695 0.25358 0.26118 0.05000 Uiso 1.00
H(57) H 0.19633 0.23413 0.27937 0.05000 Uiso 1.00
H(58) H 0.14231 0.29896 0.21963 0.05000 Uiso 1.00
H(59) H 0.13088 0.06730 0.41318 0.05000 Uiso 1.00
H(60) H 0.07895 0.05074 0.45999 0.05000 Uiso 1.00
H(61) H 0.10433 -0.05717 0.42858 0.05000 Uiso 1.00
H(62) H -0.05094 -0.11507 0.38925 0.05000 Uiso 1.00
H(63) H -0.07658 -0.01457 0.42537 0.05000 Uiso 1.00
H(64) H -0.12760 -0.02422 0.35630 0.05000 Uiso 1.00
H(65) H -0.08866 0.16335 0.35284 0.05000 Uiso 1.00
H(66) H -0.02111 0.16907 0.41888 0.05000 Uiso 1.00
H(67) H 0.01852 0.19458 0.36743 0.05000 Uiso 1.00
H(68) H -0.07769 -0.03866 0.11629 0.05000 Uiso 1.00
H(69) H -0.04072 -0.16465 0.11773 0.05000 Uiso 1.00
H(70) H -0.09140 -0.12649 0.16336 0.05000 Uiso 1.00
H(71) H 0.35117 -0.17830 0.21602 0.05000 Uiso 1.00
H(72) H 0.52729 0.16050 0.18415 0.05000 Uiso 1.00
H(73) H 0.21911 0.17002 0.18608 0.05000 Uiso 1.00
H(74) H -0.07168 0.18024 0.20361 0.05000 Uiso 1.00
H(75) H 0.10190 -0.18607 0.22399 0.05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(26) 1.395
O(1) C(35) 1.426
O(2) C(27) 1.391
O(2) C(40) 1.420
O(3) C(28) 1.398
O(3) C(45) 1.426
O(4) C(29) 1.395
O(4) C(50) 1.420
O(5) C(30) 1.393
O(5) C(55) 1.415
N(1) C(5) 1.420
N(1) C(6) 1.418
N(1) H(71) 1.007
N(2) C(10) 1.420
N(2) C(11) 1.444
N(2) H(72) 0.999
N(3) H(73) 1.004
N(3) C(15) 1.425
N(4) C(20) 1.442
N(4) C(21) 1.419
N(4) H(74) 1.005
N(5) C(1) 1.421
N(5) C(25) 1.424
N(5) H(75) 1.012
C(1) C(2) 1.383
C(1) C(26) 1.420
C(2) C(3) 1.391
C(2) H(1) 1.096
C(3) C(4) 1.389
C(3) C(31) 1.530
C(4) C(5) 1.387
C(4) H(2) 1.096
C(5) C(26) 1.418
C(6) C(7) 1.391
C(6) C(27) 1.414
C(7) C(8) 1.389
C(7) H(3) 1.089
C(8) C(9) 1.386
C(8) C(36) 1.527
C(9) C(10) 1.386
C(9) H(4) 1.095
C(10) C(27) 1.410
C(11) C(12) 1.383
C(11) C(28) 1.409
C(12) C(13) 1.391
C(12) H(5) 1.101
C(13) C(14) 1.394
C(13) C(41) 1.535
C(14) C(15) 1.387
C(14) H(6) 1.092
C(15) C(28) 1.421
C(16) C(17) 1.395
C(16) C(29) 1.419
C(17) C(18) 1.396
C(17) H(7) 1.090
C(18) C(19) 1.388
C(18) C(46) 1.539
C(19) C(20) 1.379
C(19) H(8) 1.105
C(20) C(29) 1.406
C(21) C(22) 1.388
C(21) C(30) 1.411
C(22) C(23) 1.393
C(22) H(9) 1.100
C(23) C(24) 1.394
C(23) C(51) 1.535
C(24) C(25) 1.388
C(24) H(10) 1.098
C(25) C(30) 1.415
C(31) C(32) 1.533
C(31) C(33) 1.538
C(31) C(34) 1.535
C(32) H(11) 1.101
C(32) H(12) 1.102
C(32) H(13) 1.101
C(33) H(14) 1.103
C(33) H(15) 1.105
C(33) H(16) 1.099
C(34) H(17) 1.100
C(34) H(18) 1.092
C(34) H(19) 1.105
C(35) H(20) 1.093
C(35) H(21) 1.096
C(35) H(22) 1.102
C(36) C(37) 1.537
C(36) C(38) 1.539
C(36) C(39) 1.534
C(37) H(23) 1.100
C(37) H(24) 1.102
C(37) H(25) 1.098
C(38) H(26) 1.097
C(38) H(27) 1.100
C(38) H(28) 1.102
C(39) H(29) 1.101
C(39) H(30) 1.098
C(39) H(31) 1.100
C(40) H(32) 1.097
C(40) H(33) 1.099
C(40) H(34) 1.103
C(41) C(42) 1.546
C(41) C(43) 1.532
C(41) C(44) 1.534
C(42) H(35) 1.104
C(42) H(36) 1.105
C(42) H(37) 1.100
C(43) H(38) 1.098
C(43) H(39) 1.103
C(43) H(40) 1.103
C(44) H(41) 1.097
C(44) H(42) 1.104
C(44) H(43) 1.096
C(45) H(44) 1.098
C(45) H(45) 1.100
C(45) H(46) 1.094
C(46) C(47) 1.543
C(46) C(48) 1.542
C(46) C(49) 1.533
C(47) H(47) 1.102
C(47) H(48) 1.106
C(47) H(49) 1.100
C(48) H(50) 1.099
C(48) H(51) 1.106
C(48) H(52) 1.101
C(49) H(53) 1.100
C(49) H(54) 1.101
C(49) H(55) 1.099
C(50) H(56) 1.100
C(50) H(57) 1.096
C(50) H(58) 1.101
C(51) C(52) 1.541
C(51) C(53) 1.537
C(51) C(54) 1.536
C(52) H(59) 1.099
C(52) H(60) 1.106
C(52) H(61) 1.100
C(53) H(62) 1.101
C(53) H(63) 1.103
C(53) H(64) 1.100
C(54) H(65) 1.100
C(54) H(66) 1.094
C(54) H(67) 1.098
C(55) H(68) 1.094
C(55) H(69) 1.095
C(55) H(70) 1.100
