#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001164.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001164
loop_
_publ_author_name
'Guelzim, A.'
'Khrifi, S.'
'Baert, F.'
'Asfari, Z.'
'Vicens, J.'
_publ_section_title
;Structure of diethyl
 5,11,17,23-tetra-tert-butyl-26,28-bis(2-methoxyethoxy)calix[4]arene-25,27-bis(oxyacetate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2121
_journal_page_last               2124
_journal_paper_doi               10.1107/S010827019300349X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C58 H80 O10'
_chemical_formula_weight         937.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.0
_cell_angle_beta                 126.910(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.767(2)
_cell_length_b                   13.897(2)
_cell_length_c                   19.867(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      15
_cell_volume                     5688.3(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8108
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type
'None. Lorentz-Polarisation correction applied'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     613
_refine_ls_number_reflns         3068
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3068
_reflns_number_total             4225
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1034.cif
_cod_data_source_block           pa1034_structure_1_of_1
_cod_original_cell_volume        5688.3(4)
_cod_database_code               2001164
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .8479(5) .1514(9) .6798(7) .097(18)
C(2) .9062(5) .1278(9) .7561(7) .060(17)
C(3) .9430(5) .0611(10) .7507(7) .067(17)
C(4) .9224(6) .0168(10) .6783(8) .096(20)
C(5) .8615(6) .0378(9) .6042(7) .083(18)
C(6) .8219(5) .1081(8) .6038(6) .050(15)
O(1) .80790(10) .2244(3) .67920(10) .094(7)
C(7) .8336(4) .3215(6) .7036(7) .109(17)
C(8) .8147(5) .3787(9) .6370(8) .112(20)
O(2) .7928(4) .3568(5) .5604(5) .123(14)
O(3) .8155(5) .4771(5) .6540(6) .139(20)
C(9) .8065(9) .5454(8) .5911(9) .129(22)
C(10) .8241(15) .6255(12) .620(2) .149(24)
C(11) .9643(4) -.0609(8) .6757(5) .110(15)
C(12) 1.0265(5) -.0841(11) .7558(7) .107(20)
C(13) .9280(10) -.1483(16) .6394(18) .130(24)
C(14) .9824(8) -.0331(12) .6209(12) .141(24)
C(15) .7554(6) .1316(9) .5244(7) .075(17)
C(16) .7013(5) .0888(9) .5254(7) .058(16)
C(17) .6939(5) -.0121(9) .5212(7) .053(16)
C(18) .6453(6) -.0536(9) .5226(7) .065(17)
C(19) .6071(6) .0057(9) .5322(7) .075(17)
C(20) .6129(5) .1027(8) .5390(6) .050(15)
C(21) .6617(3) .1441(5) .5336(4) .056(9)
O(4) .6668(2) .2458(3) .5393(3) .063(6)
C(22) .6264(4) .2908(5) .4597(5) .094(12)
C(23) .6292(4) .3963(6) .4722(6) .118(14)
O(5) .5917(3) .4131(4) .5018(4) .109(13)
C(24) .5886(6) .5134(7) .5261(9) .127(23)
C(25) .6358(4) -.1675(5) .5112(5) .114(14)
C(26) .6661(8) -.2105(7) .4801(11) .122(23)
C(27) .5685(6) -.1922(8) .4550(15) .101(22)
C(28) .6592(13) -.2041(9) .5954(10) .133(23)
C(29) .5757(5) .1607(9) .5589(7) .061(17)
C(30) .5928(6) .1309(9) .6447(7) .063(17)
C(31) .5557(6) .0576(10) .6469(8) .070(19)
C(32) .5762(6) .0107(10) .7229(7) .066(18)
C(33) .6379(6) .0404(10) .7968(7) .069(19)
C(34) .6733(5) .1137(10) .7931(7) .060(18)
C(35) .6518(5) .1605(8) .7183(6) .053(14)
O(6) .6920(2) .2228(4) .7195(3) .064(7)
C(36) .6726(4) .3182(7) .7014(5) .092(14)
C(37) .6895(4) .3833(7) .7766(6) .086(13)
O(7) .6999(4) .3552(6) .8379(5) .124(16)
O(8) .6799(4) .4686(5) .7536(5) .114(15)
C(38) .6995(8) .5309(12) .8306(13) .122(24)
C(39) .6643(8) .6244(12) .7816(13) .122(24)
C(40) .5392(3) -.0706(6) .7263(5) .086(12)
C(41) .4810(6) -.0977(8) .6421(5) .093.(20)
C(42) .5808(5) -.1624(7) .7558(6) .122(18)
C(43) .5331(5) -.0596(8) .7935(5) .091(17)
C(44) .7435(5) .1355(9) .8737(6) .055(16)
C(45) .7957(5) .0898(8) .8699(6) .048(14)
C(46) .8029(6) -.0083(9) .8746(7) .080(19)
C(47) .8503(6) -.0561(9) .8740(7) .085(19)
C(48) .8904(5) .0017(9) .8635(7) .064(17)
C(49) .8827(5) .1029(9) .8570(6) .054(17)
C(50) .8387(3) .1469(5) .8624(4) .052(9)
O(9) .8326(2) .2448(3) .8606(3) .067(6)
C(51) .8729(3) .2913(6) .9425(4) .064(11)
C(52) .8748(4) .3987(6) .9291(5) .089(13)
O(10) .9121(2) .4181(4) .8990(4) .092(9)
C(53) .9076(6) .5139(7) .8810(7) .114(20)
C(54) .8609(4) -.1624(6) .8788(6) .120(15)
C(55) .8727(7) -.2031(7) .8267(9) .124(24)
C(56) .8080(6) -.2186(7) .8743(11) .108(24)
C(57) .9172(9) -.1860(9) .9684(8) .127(23)
C(58) .9255(5) .1605(8) .8407(7) .065(17)
H(3) .9905 .0435 .8071 ?
H(5) .8445 .0 .5469 ?
H(7) .8860 .3176 .7445 ?
H(71) .8171 .3533 .7373 ?
H(9) .7557 .5477 .5383 ?
H(9A) .8344 .5210 .5700 ?
H(10) .8168 .6734 .5720 ?
H(10A) .8750 .6240 .6725 ?
H(10B) .7963 .6508 .6408 ?
H(12) 1.0185 -.1057 .8010 ?
H(12A) 1.0576 -.0215 .7789 ?
H(12B) 1.0494 -.1422 .7464 ?
H(13) .9126 -.1741 .6761 ?
H(13A) .9581 -.2020 .6390 ?
H(13B) .8859 -.1347 .5756 ?
H(14) 1.0102 .0328 .6439 ?
H(14A) .9390 -.0221 .5576 ?
H(14B) 1.0113 -.0894 .6210 ?
H(15) .7497 .2088 .5184 ?
H(15A) .7516 .1029 .4711 ?
H(17) .7258 -.0573 .5168 ?
H(19) .5702 -.0275 .5343 ?
H(22) .6430 .2734 .4226 ?
H(22A) .5770 .2660 .4276 ?
H(23) .6085 .4337 .4135 ?
H(23A) .6786 .4197 .5181 ?
H(24) .5586 .5149 .5473 ?
H(24A) .5681 .5603 .4724 ?
H(24B) .6370 .5375 .5763 ?
H(26) .7173 -.1937 .5208 ?
H(26A) .6449 -.1838 .4176 ?
H(26B) .6597 -.2876 .4779 ?
H(27) .5429 -.1601 .4768 ?
H(27A) .5632 -.2695 .4530 ?
H(27B) .5484 -.1658 .3927 ?
H(28) .7101 -.1873 .6407 ?
H(28A) .6525 -.2811 .5923 ?
H(28B) .6320 -.1704 .6142 ?
H(29) .5872 .2359 .5610 ?
H(29A) .5244 .1497 .5107 ?
H(31) .5102 .0366 .5889 ?
H(33) .6574 .0057 .8562 ?
H(36) .6953 .3500 .6753 ?
H(36A) .6206 .3192 .6547 ?
H(38) .7514 .5403 .8749 ?
H(38A) .6810 .5022 .8630 ?
H(39) .6721 .6794 .8252 ?
H(39A) .6129 .6105 .7368 ?
H(39B) .6834 .6485 .7487 ?
H(41) .4477 -.0377 .6147 ?
H(41A) .4577 -.1585 .6477 ?
H(41B) .4949 -.1167 .6023 ?
H(42) .5901 -.1811 .7112 ?
H(42A) .5552 -.2206 .7602 ?
H(42B) .6263 -.1500 .8168 ?
H(43) .5045 .0035 .7821 ?
H(43A) .5808 -.0518 .8526 ?
H(43B) .5096 -.1224 .7960 ?
H(44) .7483 .1076 .9280 ?
H(44A) .7506 .2125 .8799 ?
H(46) .7700 -.0511 .8790 ?
H(48) .9269 -.0316 .8605 ?
H(51) .8525 .2794 .9760 ?
H(51A) .9214 .2622 .9784 ?
H(52) .8964 .4357 .9881 ?
H(52A) .8258 .4244 .8835 ?
H(53) .9356 .5295 .8582 ?
H(53A) .9263 .5553 .9373 ?
H(53B) .8575 .5327 .8334 ?
H(55) .8331 -.1872 .7621 ?
H(55A) .8773 -.2801 .8359 ?
H(55B) .9172 -.1743 .8409 ?
H(56) .7625 -.2101 .8126 ?
H(56A) .8032 -.1916 .9213 ?
H(56B) .8209 -.2939 .8859 ?
H(57) .9606 -.1513 .9836 ?
H(57A) .9245 -.2629 .9751 ?
H(57B) .9068 -.1606 1.0105 ?
H(58) .9762 .1454 .8891 ?
H(58A) .9169 .2367 .8397 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(6) 126.3(12) yes
C(2) C(1) O(1) 118.4(11) yes
C(6) C(1) O(1) 115.2(10) yes
C(1) C(2) C(3) 114.8(12) yes
C(1) C(2) C(58) 124.2(12) yes
C(3) C(2) C(58) 120.5(12) yes
C(2) C(3) C(4) 122.9(13) yes
C(3) C(4) C(5) 120.2(14) yes
C(3) C(4) C(11) 121.3(13) yes
C(5) C(4) C(11) 118.4(12) yes
C(4) C(5) C(6) 120.3(13) yes
C(1) C(6) C(5) 115.1(12) yes
C(1) C(6) C(15) 123.6(11) yes
C(5) C(6) C(15) 121.2(11) yes
C(1) O(1) C(7) 118.1(7) yes
O(1) C(7) C(8) 113.1(10) yes
C(7) C(8) O(2) 130.6(12) yes
C(7) C(8) O(3) 113.0(12) yes
O(2) C(8) O(3) 116.3(12) yes
C(8) O(3) C(9) 116.7(12) yes
O(3) C(9) C(10) 112.(2) yes
C(4) C(11) C(12) 116.6(10) yes
C(4) C(11) C(13) 110.5(14) yes
C(4) C(11) C(14) 112.3(12) yes
C(12) C(11) C(13) 108.5(14) yes
C(12) C(11) C(14) 103.6(12) yes
C(13) C(11) C(14) 104.5(15) yes
C(6) C(15) C(16) 112.0(11) yes
C(15) C(16) C(17) 118.7(12) yes
C(15) C(16) C(21) 122.5(11) yes
C(17) C(16) C(21) 118.8(11) yes
C(16) C(17) C(18) 120.1(12) yes
C(17) C(18) C(19) 118.6(13) yes
C(17) C(18) C(25) 118.0(11) yes
C(19) C(18) C(25) 123.3(12) yes
C(18) C(19) C(20) 124.3(13) yes
C(19) C(20) C(21) 115.9(11) yes
C(19) C(20) C(29) 121.4(12) yes
C(21) C(20) C(29) 122.4(10) yes
C(16) C(21) C(20) 122.1(9) yes
C(16) C(21) O(4) 122.0(8) yes
C(20) C(21) O(4) 115.8(7) yes
C(21) O(4) C(22) 112.4(6) yes
O(4) C(22) C(23) 108.8(7) yes
C(22) C(23) O(5) 104.7(8) yes
C(23) O(5) C(24) 117.9(9) yes
C(18) C(25) C(26) 114.3(11) yes
C(18) C(25) C(27) 111.1(11) yes
C(18) C(25) C(28) 104.8(12) yes
C(26) C(25) C(27) 106.9(13) yes
C(26) C(25) C(28) 113.4(13) yes
C(27) C(25) C(28) 106.2(14) yes
C(20) C(29) C(30) 110.4(11) yes
C(29) C(30) C(31) 118.6(12) yes
C(29) C(30) C(35) 119.3(12) yes
C(31) C(30) C(35) 120.6(13) yes
C(30) C(31) C(32) 122.3(13) yes
C(31) C(32) C(33) 115.6(13) yes
C(31) C(32) C(40) 123.3(12) yes
C(33) C(32) C(40) 120.9(12) yes
C(32) C(33) C(34) 120.9(13) yes
C(33) C(34) C(35) 122.7(12) yes
C(33) C(34) C(44) 118.5(12) yes
C(35) C(34) C(44) 118.4(11) yes
C(30) C(35) C(34) 117.7(12) yes
C(30) C(35) O(6) 123.6(11) yes
C(34) C(35) O(6) 118.3(11) yes
C(35) O(6) C(36) 117.4(8) yes
O(6) C(36) C(37) 117.0(8) yes
C(36) C(37) O(7) 124.7(10) yes
C(36) C(37) O(8) 108.6(9) yes
O(7) C(37) O(8) 125.8(11) yes
C(37) O(8) C(38) 107.1(11) yes
O(8) C(38) C(39) 97.3(15) yes
C(32) C(40) C(41) 112.4(9) yes
C(32) C(40) C(42) 109.0(9) yes
C(32) C(40) C(43) 112.7(9) yes
C(41) C(40) C(42) 102.8(8) yes
C(41) C(40) C(43) 118.3(9) yes
C(42) C(40) C(43) 99.9(8) yes
C(34) C(44) C(45) 112.3(10) yes
C(44) C(45) C(46) 119.8(11) yes
C(44) C(45) C(50) 122.0(10) yes
C(46) C(45) C(50) 118.2(11) yes
C(45) C(46) C(47) 123.8(13) yes
C(46) C(47) C(48) 116.7(12) yes
C(46) C(47) C(54) 126.7(12) yes
C(48) C(47) C(54) 116.5(11) yes
C(47) C(48) C(49) 120.1(12) yes
C(48) C(49) C(50) 121.4(11) yes
C(48) C(49) C(58) 117.1(11) yes
C(50) C(49) C(58) 121.4(10) yes
C(45) C(50) C(49) 119.6(9) yes
C(45) C(50) O(9) 117.8(7) yes
C(49) C(50) O(9) 122.6(8) yes
C(50) O(9) C(51) 114.8(6) yes
O(9) C(51) C(52) 108.5(6) yes
C(51) C(52) O(10) 111.1(7) yes
C(52) O(10) C(53) 108.8(8) yes
C(47) C(54) C(55) 118.6(11) yes
C(47) C(54) C(56) 112.2(10) yes
C(47) C(54) C(57) 107.4(11) yes
C(55) C(54) C(56) 110.0(11) yes
C(55) C(54) C(57) 108.1(12) yes
C(56) C(54) C(57) 98.6(11) yes
C(2) C(58) C(49) 106.1(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.389(17) yes
C(1) C(6) 1.370(15) yes
C(1) O(1) 1.440(14) yes
C(2) C(3) 1.37(2) yes
C(2) C(58) 1.509(17) yes
C(3) C(4) 1.347(18) yes
C(4) C(5) 1.394(19) yes
C(4) C(11) 1.55(2) yes
C(5) C(6) 1.41(2) yes
C(6) C(15) 1.510(17) yes
O(1) C(7) 1.452(10) yes
C(7) C(8) 1.359(17) yes
C(8) O(2) 1.303(15) yes
C(8) O(3) 1.406(15) yes
O(3) C(9) 1.474(18) yes
C(9) C(10) 1.21(2) yes
C(11) C(12) 1.463(15) yes
C(11) C(13) 1.44(3) yes
C(11) C(14) 1.47(3) yes
C(15) C(16) 1.53(2) yes
C(16) C(17) 1.411(18) yes
C(16) C(21) 1.364(17) yes
C(17) C(18) 1.39(2) yes
C(18) C(19) 1.38(2) yes
C(18) C(25) 1.597(14) yes
C(19) C(20) 1.353(17) yes
C(20) C(21) 1.445(17) yes
C(20) C(29) 1.48(2) yes
C(21) O(4) 1.417(8) yes
O(4) C(22) 1.413(9) yes
C(22) C(23) 1.482(11) yes
C(23) O(5) 1.420(15) yes
O(5) C(24) 1.493(12) yes
C(25) C(26) 1.39(2) yes
C(25) C(27) 1.43(3) yes
C(25) C(28) 1.49(2) yes
C(29) C(30) 1.538(17) yes
C(30) C(31) 1.42(2) yes
C(30) C(35) 1.395(17) yes
C(31) C(32) 1.423(18) yes
C(32) C(33) 1.431(19) yes
C(32) C(40) 1.506(18) yes
C(33) C(34) 1.40(2) yes
C(34) C(35) 1.396(16) yes
C(34) C(44) 1.565(17) yes
C(35) O(6) 1.340(15) yes
O(6) C(36) 1.387(11) yes
C(36) C(37) 1.569(13) yes
C(37) O(7) 1.147(13) yes
C(37) O(8) 1.241(12) yes
O(8) C(38) 1.56(2) yes
C(38) C(39) 1.55(3) yes
C(40) C(41) 1.476(13) yes
C(40) C(42) 1.539(14) yes
C(40) C(43) 1.443(14) yes
C(44) C(45) 1.53(2) yes
C(45) C(46) 1.371(17) yes
C(45) C(50) 1.443(16) yes
C(46) C(47) 1.40(2) yes
C(47) C(48) 1.42(2) yes
C(47) C(54) 1.495(15) yes
C(48) C(49) 1.415(18) yes
C(49) C(50) 1.349(17) yes
C(49) C(58) 1.55(2) yes
C(50) O(9) 1.366(8) yes
O(9) C(51) 1.454(8) yes
C(51) C(52) 1.521(12) yes
C(52) O(10) 1.430(13) yes
O(10) C(53) 1.365(11) yes
C(54) C(55) 1.36(2) yes
C(54) C(56) 1.53(2) yes
C(54) C(57) 1.510(17) yes
