#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100263.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_8100263
loop_
_publ_author_name
'Ehlinger, N.'
'Vocanson , F.'
'Lamartine, R.'
_publ_section_title
;
Crystal structure of 11,23-dinitro-26,28-dipropoxy-25,27-diacetatecalix
[4]arene, C₄₂H₄₆N₂O₁₂, with a particular cone conformation
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_page_last               89
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C42 H46 N2 O12'
_chemical_formula_structural     'C42 H46 N2 O12'
_chemical_formula_sum            'C42 H46 N2 O12'
_chemical_formula_weight         770.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.389(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1210(10)
_cell_length_b                   15.4160(10)
_cell_length_c                   14.7740(10)
_cell_measurement_temperature    123(2)
_cell_volume                     3835.5(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.335
_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/c'
_cod_database_code               8100263
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.1797(4) 0.5278(4) 0.1093(5) 0.0440(19) Uani 1 d . . .
C2 C 0.2244(5) 0.4551(4) 0.0719(5) 0.056(2) Uani 1 d . . .
H2A H 0.2096 0.4529 0.004 0.067 Uiso 1 calc R . .
H2B H 0.2823 0.4655 0.0882 0.067 Uiso 1 calc R . .
C3 C 0.2041(4) 0.3716(5) 0.1121(5) 0.0461(19) Uani 1 d . . .
C4 C 0.1519(4) 0.3126(5) 0.0648(5) 0.052(2) Uani 1 d . . .
H4 H 0.1345 0.3204 0.0006 0.062 Uiso 1 calc R . .
C5 C 0.1241(4) 0.2431(5) 0.1069(6) 0.055(2) Uani 1 d . . .
H5 H 0.0896 0.2024 0.0717 0.066 Uiso 1 calc R . .
C6 C 0.1461(4) 0.2322(5) 0.1996(6) 0.050(2) Uani 1 d . . .
H6 H 0.1255 0.1849 0.2291 0.06 Uiso 1 calc R . .
C7 C 0.1982(4) 0.2894(4) 0.2504(5) 0.0408(18) Uani 1 d . . .
C8 C 0.2143(4) 0.2871(4) 0.3546(5) 0.0430(18) Uani 1 d . . .
H8A H 0.2719 0.2939 0.3777 0.052 Uiso 1 calc R . .
H8B H 0.1975 0.2304 0.376 0.052 Uiso 1 calc R . .
C9 C 0.1693(4) 0.3595(4) 0.3921(5) 0.0375(17) Uani 1 d . . .
C10 C 0.0893(4) 0.3694(4) 0.3584(4) 0.0369(17) Uani 1 d . . .
H10 H 0.0615 0.3265 0.319 0.044 Uiso 1 calc R . .
C11 C 0.0504(4) 0.4403(5) 0.3815(4) 0.0380(17) Uani 1 d . . .
C12 C 0.0882(4) 0.5063(4) 0.4352(4) 0.0357(17) Uani 1 d . . .
H12 H 0.0603 0.5575 0.4456 0.043 Uiso 1 calc R . .
C13 C 0.1669(4) 0.4967(4) 0.4733(4) 0.0343(16) Uani 1 d . . .
C14 C 0.2087(4) 0.5700(4) 0.5307(4) 0.0387(17) Uani 1 d . . .
H14A H 0.1901 0.5728 0.5903 0.046 Uiso 1 calc R . .
H14B H 0.2666 0.5592 0.5433 0.046 Uiso 1 calc R . .
C15 C 0.1919(4) 0.6540(4) 0.4808(4) 0.0361(17) Uani 1 d . . .
C16 C 0.1417(4) 0.7155(4) 0.5040(4) 0.0413(18) Uani 1 d . . .
H16 H 0.1197 0.7075 0.558 0.05 Uiso 1 calc R . .
C17 C 0.1219(4) 0.7893(4) 0.4515(5) 0.0432(18) Uani 1 d . . .
H17 H 0.0888 0.8325 0.4706 0.052 Uiso 1 calc R . .
C18 C 0.1507(4) 0.7987(4) 0.3723(5) 0.0436(18) Uani 1 d . . .
H18 H 0.1367 0.8489 0.3356 0.052 Uiso 1 calc R . .
C19 C 0.2003(4) 0.7372(4) 0.3432(4) 0.0386(17) Uani 1 d . . .
C20 C 0.2199(4) 0.7370(4) 0.2472(5) 0.0452(19) Uani 1 d . . .
H20A H 0.2029 0.7924 0.2159 0.054 Uiso 1 calc R . .
H20B H 0.2779 0.7309 0.2508 0.054 Uiso 1 calc R . .
C21 C 0.1775(4) 0.6625(4) 0.1935(5) 0.0409(18) Uani 1 d . . .
C22 C 0.0968(4) 0.6525(5) 0.1881(4) 0.0430(18) Uani 1 d . . .
H22 H 0.0672 0.6947 0.2143 0.052 Uiso 1 calc R . .
C23 C 0.0599(4) 0.5820(5) 0.1451(5) 0.0455(18) Uani 1 d . . .
C24 C 0.1002(4) 0.5186(4) 0.1079(4) 0.0446(18) Uani 1 d . . .
H24 H 0.073 0.4685 0.0813 0.053 Uiso 1 calc R . .
C25 C 0.2293(4) 0.3550(4) 0.2049(6) 0.0442(19) Uani 1 d D . .
C26 C 0.2063(4) 0.4225(4) 0.4536(4) 0.0359(17) Uani 1 d . . .
C27 C 0.2226(3) 0.6684(4) 0.4001(4) 0.0355(17) Uani 1 d D . .
C28 C 0.2173(4) 0.6000(5) 0.1513(5) 0.0430(18) Uani 1 d . . .
N1 N -0.0339(3) 0.4504(5) 0.3444(4) 0.0423(15) Uani 1 d . . .
O1 O -0.0632(3) 0.5232(3) 0.3426(3) 0.0557(14) Uani 1 d . . .
O2 O -0.0727(3) 0.3855(3) 0.3179(3) 0.0499(13) Uani 1 d . . .
N2 N -0.0262(4) 0.5722(5) 0.1386(4) 0.0521(16) Uani 1 d . . .
O3 O -0.0645(3) 0.6367(3) 0.1517(3) 0.0580(14) Uani 1 d . . .
O4 O -0.0561(3) 0.5012(4) 0.1199(4) 0.0667(16) Uani 1 d . . .
O25 O 0.2813(3) 0.4120(3) 0.2555(3) 0.0530(14) Uani 1 d D . .
C30 C 0.3624(6) 0.4052(7) 0.2375(7) 0.112(4) Uani 1 d D . .
H30A H 0.3629 0.375 0.1785 0.134 Uiso 1 calc R . .
H30B H 0.386 0.4636 0.2345 0.134 Uiso 1 calc R . .
C31 C 0.4062(5) 0.3563(6) 0.3133(7) 0.096(3) Uani 1 d D . .
H31A H 0.3829 0.2977 0.3147 0.115 Uiso 1 calc R . .
H31B H 0.4032 0.3857 0.3721 0.115 Uiso 1 calc R . .
C32 C 0.4979(4) 0.3489(7) 0.3003(7) 0.111(4) Uani 1 d D . .
H32A H 0.5009 0.3151 0.2449 0.166 Uiso 1 calc R . .
H32B H 0.5291 0.3201 0.3541 0.166 Uiso 1 calc R . .
H32C H 0.5193 0.4071 0.2941 0.166 Uiso 1 calc R . .
O27 O 0.2702(3) 0.6048(3) 0.3735(3) 0.0463(13) Uani 1 d DU . .
C50 C 0.3503(10) 0.6011(13) 0.4195(17) 0.073(6) Uani 0.518(15) d PDU . .
H50A H 0.3666 0.5399 0.4314 0.088 Uiso 0.518(15) calc PR . .
H50B H 0.3561 0.6316 0.4793 0.088 Uiso 0.518(15) calc PR . .
C54 C 0.3536(9) 0.6342(13) 0.3914(18) 0.060(6) Uani 0.482(15) d PDU . .
H54A H 0.3639 0.6688 0.3384 0.071 Uiso 0.482(15) calc PR . .
H54B H 0.3624 0.6722 0.4464 0.071 Uiso 0.482(15) calc PR . .
C51 C 0.4017(8) 0.6432(13) 0.3603(13) 0.090(6) Uani 0.518(15) d PDU . .
H51A H 0.3919 0.7065 0.3569 0.108 Uiso 0.518(15) calc PR . .
H51B H 0.3898 0.6192 0.2972 0.108 Uiso 0.518(15) calc PR . .
C52 C 0.4896(9) 0.625(2) 0.404(2) 0.086(7) Uani 0.518(15) d PDU . .
H52A H 0.4944 0.6199 0.4709 0.13 Uiso 0.518(15) calc PR . .
H52B H 0.523 0.6727 0.3895 0.13 Uiso 0.518(15) calc PR . .
H52C H 0.5068 0.5707 0.3791 0.13 Uiso 0.518(15) calc PR . .
C55 C 0.4954(9) 0.586(2) 0.428(3) 0.086(7) Uani 0.482(15) d PDU . .
H55A H 0.5024 0.6447 0.4533 0.13 Uiso 0.482(15) calc PR . .
H55B H 0.5179 0.5827 0.3716 0.13 Uiso 0.482(15) calc PR . .
H55C H 0.5227 0.5444 0.4731 0.13 Uiso 0.482(15) calc PR . .
C53 C 0.4076(8) 0.5642(12) 0.4061(18) 0.107(7) Uani 0.482(15) d PDU . .
H53A H 0.3983 0.5274 0.3503 0.128 Uiso 0.482(15) calc PR . .
H53B H 0.3947 0.5288 0.4573 0.128 Uiso 0.482(15) calc PR . .
O28 O 0.2982(3) 0.6087(3) 0.1548(3) 0.0503(13) Uani 1 d . . .
C60 C 0.3206(4) 0.6535(5) 0.0801(5) 0.056(2) Uani 1 d . . .
H60A H 0.3293 0.7155 0.0962 0.068 Uiso 1 calc R . .
H60B H 0.2773 0.6497 0.0259 0.068 Uiso 1 calc R . .
C61 C 0.3940(4) 0.6163(5) 0.0571(5) 0.055(2) Uani 1 d . . .
O62 O 0.4198(3) 0.5476(4) 0.0818(5) 0.093(2) Uani 1 d . . .
O63 O 0.4245(3) 0.6673(3) 0.0023(3) 0.0572(14) Uani 1 d . . .
C64 C 0.4935(5) 0.6360(5) -0.0335(6) 0.063(2) Uani 1 d . . .
H64A H 0.4968 0.6669 -0.0914 0.075 Uiso 1 calc R . .
H64B H 0.4868 0.5734 -0.0478 0.075 Uiso 1 calc R . .
C65 C 0.5678(4) 0.6493(6) 0.0330(6) 0.074(3) Uani 1 d . . .
H65A H 0.5765 0.7116 0.0439 0.112 Uiso 1 calc R . .
H65B H 0.6124 0.6248 0.0081 0.112 Uiso 1 calc R . .
H65C H 0.564 0.6204 0.0911 0.112 Uiso 1 calc R . .
O26 O 0.2855(2) 0.4142(3) 0.4913(3) 0.0417(12) Uani 1 d . . .
C40 C 0.3071(4) 0.3445(4) 0.5529(6) 0.057(2) Uani 1 d U . .
H40A H 0.3572 0.3189 0.5406 0.068 Uiso 1 calc R . .
H40B H 0.2655 0.2992 0.5403 0.068 Uiso 1 calc R . .
C41 C 0.3181(5) 0.3690(6) 0.6532(6) 0.063(2) Uani 1 d U . .
O42 O 0.3608(4) 0.3297(4) 0.7100(5) 0.108(3) Uani 1 d U . .
O43 O 0.2694(4) 0.4316(4) 0.6685(4) 0.092(2) Uani 1 d DU . .
C44 C 0.2656(7) 0.4582(7) 0.7651(6) 0.115(4) Uani 1 d DU . .
H44A H 0.2105 0.4747 0.7694 0.138 Uiso 1 calc R . .
H44B H 0.2814 0.409 0.8074 0.138 Uiso 1 calc R . .
C45 C 0.3168(6) 0.5292(6) 0.7910(6) 0.097(3) Uani 1 d DU . .
H45A H 0.3715 0.5122 0.7881 0.146 Uiso 1 calc R . .
H45B H 0.3136 0.5468 0.8539 0.146 Uiso 1 calc R . .
H45C H 0.301 0.5778 0.7489 0.146 Uiso 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 C24 1.365(9) . ?
C1 C28 1.376(9) . ?
C1 C2 1.517(9) . ?
C2 C3 1.485(9) . ?
C3 C4 1.374(10) . ?
C3 C25 1.386(10) . ?
C4 C5 1.367(10) . ?
C5 C6 1.362(10) . ?
C6 C7 1.378(9) . ?
C7 C25 1.373(9) . ?
C7 C8 1.514(9) . ?
C8 C9 1.518(8) . ?
C9 C10 1.377(8) . ?
C9 C26 1.401(9) . ?
C10 C11 1.356(9) . ?
C11 C12 1.378(9) . ?
C11 N1 1.457(8) . ?
C12 C13 1.372(8) . ?
C13 C26 1.385(9) . ?
C13 C14 1.512(8) . ?
C14 C15 1.493(8) . ?
C15 C16 1.364(8) . ?
C15 C27 1.404(8) . ?
C16 C17 1.384(9) . ?
C17 C18 1.358(9) . ?
C18 C19 1.391(9) . ?
C19 C27 1.365(8) . ?
C19 C20 1.515(9) . ?
C20 C21 1.505(9) . ?
C21 C22 1.379(9) . ?
C21 C28 1.390(9) . ?
C22 C23 1.356(9) . ?
C23 C24 1.366(9) . ?
C23 N2 1.467(9) . ?
C25 O25 1.373(8) . ?
C26 O26 1.375(7) . ?
C27 O27 1.376(7) . ?
C28 O28 1.382(7) . ?
N1 O2 1.226(6) . ?
N1 O1 1.228(7) . ?
N2 O4 1.219(7) . ?
N2 O3 1.225(7) . ?
O25 C30 1.464(10) . ?
C30 C31 1.442(10) . ?
C31 C32 1.621(10) . ?
O27 C50 1.42(2) . ?
O27 C54 1.477(18) . ?
C50 C51 1.496(16) . ?
C54 C53 1.411(16) . ?
C51 C52 1.551(16) . ?
C55 C53 1.517(17) . ?
O28 C60 1.413(7) . ?
C60 C61 1.477(9) . ?
C61 O62 1.179(8) . ?
C61 O63 1.303(8) . ?
O63 C64 1.461(8) . ?
C64 C65 1.476(10) . ?
O26 C40 1.413(8) . ?
C40 C41 1.509(11) . ?
C41 O42 1.176(9) . ?
C41 O43 1.321(10) . ?
O43 C44 1.498(11) . ?
C44 C45 1.411(10) . ?
