# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013


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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_calixarene-3
_database_code_depnum_ccdc_archive 'CCDC 924365'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H72 O16 S4'
_chemical_formula_sum            'C60 H72 O16 S4'
_chemical_formula_weight         1177.46
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a                   22.889(7)
_cell_length_b                   13.486(4)
_cell_length_c                   21.398(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.624(4)
_cell_angle_gamma                90.00
_cell_volume                     6052(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    163(2)
_cell_measurement_reflns_used    8512
_cell_measurement_theta_min      1.8
_cell_measurement_theta_max      29.5
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_process_details   'T. Higashi, 2000'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      163(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.63
_diffrn_reflns_number            35904
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.50
_reflns_number_total             6266
_reflns_number_gt                5422
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
One of the CH2-CH2-CH2-S-C(=O)-CH3 chains was disordered over two positions.
The occupancies of the atoms were refined (0.470(5):0.530(5)), and all
non-hydrogen atoms were refined anisotropically, without the use of
restraints. H-atoms were introduced in calculated positions and were
refined on a riding model.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+12.5772P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6266
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2660
_refine_ls_wR_factor_gt          0.2554
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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
S1 S 1.19203(5) 0.74331(9) 1.04651(6) 0.0676(4) Uani 1 1 d . . .
S2 S 0.91408(18) 0.7388(3) 0.89282(15) 0.0697(10) Uani 0.470(5) 1 d P A 1
O5 O 0.8428(3) 0.8984(6) 0.8681(5) 0.097(3) Uani 0.470(5) 1 d P A 1
C16 C 0.9500(12) 0.923(2) 0.9436(12) 0.087(6) Uani 0.470(5) 1 d P A 1
H16A H 0.9561 0.9793 0.9183 0.130 Uiso 0.470(5) 1 calc PR A 1
H16B H 0.9885 0.8815 0.9601 0.130 Uiso 0.470(5) 1 calc PR A 1
H16C H 0.9416 0.9464 0.9825 0.130 Uiso 0.470(5) 1 calc PR A 1
C17 C 0.8955(5) 0.8632(8) 0.8985(5) 0.070(3) Uani 0.470(5) 1 d P A 1
C18 C 0.8419(7) 0.6951(9) 0.8294(7) 0.069(3) Uani 0.470(5) 1 d P A 1
H18A H 0.8194 0.7520 0.8006 0.083 Uiso 0.470(5) 1 calc PR A 1
H18B H 0.8524 0.6481 0.7999 0.083 Uiso 0.470(5) 1 calc PR A 1
C19 C 0.7956(5) 0.6432(10) 0.8548(7) 0.064(3) Uani 0.470(5) 1 d P A 1
H19A H 0.7820 0.6918 0.8810 0.077 Uiso 0.470(5) 1 calc PR A 1
H19B H 0.7571 0.6231 0.8146 0.077 Uiso 0.470(5) 1 calc PR A 1
C20 C 0.8223(6) 0.5516(9) 0.8997(6) 0.061(2) Uani 0.470(5) 1 d P A 1
H20A H 0.7897 0.5241 0.9142 0.073 Uiso 0.470(5) 1 calc PR A 1
H20B H 0.8599 0.5707 0.9411 0.073 Uiso 0.470(5) 1 calc PR A 1
S2A S 0.84290(11) 0.8159(2) 0.87677(18) 0.1016(14) Uani 0.530(5) 1 d P A 2
O5A O 0.9516(5) 0.7260(6) 0.9056(5) 0.096(3) Uani 0.530(5) 1 d P A 2
C16A C 0.9611(15) 0.897(2) 0.9434(19) 0.139(12) Uani 0.530(5) 1 d P A 2
H16D H 0.9947 0.8798 0.9877 0.209 Uiso 0.530(5) 1 calc PR A 2
H16E H 0.9308 0.9428 0.9504 0.209 Uiso 0.530(5) 1 calc PR A 2
H16F H 0.9802 0.9298 0.9152 0.209 Uiso 0.530(5) 1 calc PR A 2
C17A C 0.9257(4) 0.8021(9) 0.9071(5) 0.072(2) Uani 0.530(5) 1 d P A 2
C18A C 0.8169(6) 0.6907(10) 0.8455(7) 0.073(3) Uani 0.530(5) 1 d P A 2
H18C H 0.7739 0.6937 0.8082 0.088 Uiso 0.530(5) 1 calc PR A 2
H18D H 0.8464 0.6625 0.8267 0.088 Uiso 0.530(5) 1 calc PR A 2
C19A C 0.8152(5) 0.6236(9) 0.9015(6) 0.072(2) Uani 0.530(5) 1 d P A 2
H19C H 0.7872 0.6535 0.9216 0.086 Uiso 0.530(5) 1 calc PR A 2
H19D H 0.8587 0.6187 0.9380 0.086 Uiso 0.530(5) 1 calc PR A 2
C20A C 0.7913(5) 0.5202(8) 0.8761(5) 0.066(2) Uani 0.530(5) 1 d P A 2
H20C H 0.7507 0.5240 0.8352 0.079 Uiso 0.530(5) 1 calc PR A 2
H20D H 0.7838 0.4824 0.9118 0.079 Uiso 0.530(5) 1 calc PR A 2
O1 O 1.09969(17) 0.8349(3) 1.06540(18) 0.0814(9) Uani 1 1 d . . .
O2 O 1.10044(11) 0.26293(17) 0.87990(12) 0.0506(6) Uani 1 1 d . . .
O3 O 1.11160(14) 0.0733(2) 0.92532(17) 0.0780(9) Uani 1 1 d . . .
O4 O 1.21475(13) 0.0984(2) 0.99014(15) 0.0669(8) Uani 1 1 d . . .
O6 O 0.94500(10) 0.28277(17) 0.78368(11) 0.0443(5) Uani 1 1 d . . .
O7 O 0.86137(14) 0.1241(2) 0.72019(16) 0.0740(9) Uani 1 1 d . . .
O8 O 0.94101(18) 0.0210(2) 0.77593(18) 0.0890(11) Uani 1 1 d . . .
C1 C 1.2028(3) 0.8530(5) 1.1559(3) 0.0949(18) Uani 1 1 d . . .
H1A H 1.2015 0.9256 1.1568 0.142 Uiso 1 1 calc R . .
H1B H 1.2459 0.8312 1.1632 0.142 Uiso 1 1 calc R . .
H1C H 1.1914 0.8261 1.1921 0.142 Uiso 1 1 calc R . .
C2 C 1.1564(2) 0.8163(3) 1.0881(2) 0.0668(11) Uani 1 1 d . . .
C3 C 1.1246(2) 0.7005(4) 0.9735(2) 0.0693(11) Uani 1 1 d . . .
H3A H 1.1232 0.6272 0.9751 0.083 Uiso 1 1 calc R . .
H3B H 1.0852 0.7260 0.9765 0.083 Uiso 1 1 calc R . .
C4 C 1.12479(19) 0.7311(3) 0.9060(2) 0.0590(9) Uani 1 1 d . . .
H4A H 1.1667 0.7145 0.9054 0.071 Uiso 1 1 calc R . .
H4B H 1.1192 0.8039 0.9009 0.071 Uiso 1 1 calc R . .
C5 C 1.07182(18) 0.6802(3) 0.8451(2) 0.0536(9) Uani 1 1 d . . .
H5A H 1.0297 0.7012 0.8432 0.064 Uiso 1 1 calc R . .
H5B H 1.0749 0.7013 0.8022 0.064 Uiso 1 1 calc R . .
C6 C 1.07704(16) 0.5684(2) 0.85105(17) 0.0466(8) Uani 1 1 d . . .
C7 C 1.11833(15) 0.5166(3) 0.82999(17) 0.0471(8) Uani 1 1 d . . .
H7 H 1.1413 0.5520 0.8088 0.056 Uiso 1 1 calc R . .
C8 C 1.12726(15) 0.4154(3) 0.83869(17) 0.0458(8) Uani 1 1 d . . .
C9 C 1.09362(15) 0.3648(2) 0.87103(17) 0.0467(8) Uani 1 1 d . . .
C10 C 1.05014(16) 0.4133(2) 0.89129(16) 0.0442(7) Uani 1 1 d . . .
C11 C 1.04245(16) 0.5152(2) 0.88035(17) 0.0464(7) Uani 1 1 d . . .
H11 H 1.0127 0.5493 0.8933 0.056 Uiso 1 1 calc R . .
C12 C 1.16918(16) 0.3599(3) 0.8103(2) 0.0541(9) Uani 1 1 d . . .
H12A H 1.2140 0.3814 0.8345 0.065 Uiso 1 1 calc R . .
H12B H 1.1670 0.2878 0.8180 0.065 Uiso 1 1 calc R . .
C13 C 1.15664(19) 0.2353(3) 0.9371(2) 0.0659(12) Uani 1 1 d . . .
H13A H 1.1585 0.2711 0.9782 0.079 Uiso 1 1 calc R . .
H13B H 1.1948 0.2534 0.9287 0.079 Uiso 1 1 calc R . .
C14 C 1.15604(18) 0.1273(3) 0.94819(19) 0.0545(9) Uani 1 1 d . . .
C15 C 1.2210(2) -0.0048(3) 1.0105(3) 0.0779(13) Uani 1 1 d . . .
H15A H 1.1935 -0.0185 1.0347 0.117 Uiso 1 1 calc R . .
H15B H 1.2654 -0.0188 1.0407 0.117 Uiso 1 1 calc R . .
H15C H 1.2083 -0.0471 0.9699 0.117 Uiso 1 1 calc R . .
C21 C 0.8426(3) 0.4691(3) 0.8583(3) 0.0799(15) Uani 1 1 d . . .
C22 C 0.8191(2) 0.4415(3) 0.7912(3) 0.0677(12) Uani 1 1 d . A .
H22 H 0.7784 0.4653 0.7614 0.081 Uiso 1 1 calc R . .
C23 C 0.85254(16) 0.3799(3) 0.7648(2) 0.0501(8) Uani 1 1 d . . .
C24 C 0.91165(15) 0.3436(2) 0.81005(18) 0.0443(7) Uani 1 1 d . A .
C25 C 0.93944(18) 0.3763(2) 0.87697(18) 0.0494(8) Uani 1 1 d . . .
C26 C 0.9037(2) 0.4383(3) 0.9000(2) 0.0669(12) Uani 1 1 d . A .
H26 H 0.9219 0.4604 0.9460 0.080 Uiso 1 1 calc R . .
C27 C 0.95839(17) 0.1849(3) 0.80965(19) 0.0513(8) Uani 1 1 d . . .
H27A H 0.9549 0.1819 0.8542 0.062 Uiso 1 1 calc R . .
H27B H 1.0028 0.1678 0.8173 0.062 Uiso 1 1 calc R . .
C28 C 0.9138(2) 0.1096(3) 0.7622(2) 0.0580(9) Uani 1 1 d . . .
C29 C 0.9017(4) -0.0612(4) 0.7346(3) 0.121(3) Uani 1 1 d . . .
H29A H 0.8618 -0.0650 0.7412 0.181 Uiso 1 1 calc R . .
H29B H 0.9251 -0.1237 0.7490 0.181 Uiso 1 1 calc R . .
H29C H 0.8922 -0.0494 0.6864 0.181 Uiso 1 1 calc R . .
C30 C 1.00917(18) 0.3574(3) 0.92021(17) 0.0520(8) Uani 1 1 d . A .
H30A H 1.0181 0.2855 0.9210 0.062 Uiso 1 1 calc R . .
H30B H 1.0195 0.3793 0.9676 0.062 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0576(6) 0.0739(7) 0.0719(7) -0.0127(5) 0.0264(5) -0.0116(5)
S2 0.066(2) 0.0590(18) 0.0717(16) -0.0010(12) 0.0148(13) 0.0119(14)
O5 0.064(4) 0.059(5) 0.132(7) -0.016(4) 0.002(4) 0.015(3)
C16 0.061(10) 0.085(13) 0.083(10) -0.003(8) -0.005(7) -0.023(11)
C17 0.061(6) 0.069(6) 0.068(6) -0.005(5) 0.013(5) -0.008(5)
C18 0.084(9) 0.049(5) 0.065(6) 0.008(4) 0.019(6) 0.012(6)
C19 0.049(6) 0.077(7) 0.064(7) -0.009(6) 0.020(5) 0.012(5)
C20 0.062(6) 0.064(7) 0.067(7) -0.006(5) 0.038(6) 0.002(5)
S2A 0.0519(13) 0.080(2) 0.145(3) -0.0262(16) 0.0103(14) 0.0158(11)
O5A 0.065(5) 0.098(6) 0.124(6) -0.008(4) 0.037(5) 0.015(4)
C16A 0.073(12) 0.093(15) 0.19(2) -0.025(13) -0.007(11) 0.006(9)
C17A 0.064(5) 0.063(6) 0.082(6) 0.005(5) 0.023(4) 0.029(5)
C18A 0.048(6) 0.080(8) 0.080(8) -0.018(6) 0.012(5) 0.004(5)
C19A 0.061(5) 0.090(8) 0.061(6) -0.019(5) 0.022(4) 0.014(5)
C20A 0.061(5) 0.077(6) 0.067(6) 0.002(5) 0.034(5) 0.012(5)
O1 0.081(2) 0.085(2) 0.082(2) 0.0067(17) 0.0369(19) 0.0076(17)
O2 0.0433(12) 0.0416(12) 0.0510(14) 0.0000(10) 0.0021(10) 0.0016(9)
O3 0.0655(18) 0.0586(17) 0.088(2) 0.0153(15) 0.0079(16) -0.0118(14)
O4 0.0604(16) 0.0515(15) 0.0713(18) 0.0189(13) 0.0079(14) 0.0020(12)
O6 0.0404(11) 0.0469(12) 0.0453(12) -0.0029(10) 0.0168(10) -0.0005(9)
O7 0.0645(18) 0.0617(17) 0.078(2) -0.0058(15) 0.0105(16) -0.0154(14)
O8 0.104(3) 0.0556(18) 0.084(2) -0.0193(16) 0.0127(19) 0.0106(17)
C1 0.114(4) 0.115(4) 0.061(3) -0.020(3) 0.040(3) -0.040(3)
C2 0.071(3) 0.064(3) 0.071(3) 0.007(2) 0.035(2) -0.012(2)
C3 0.075(3) 0.070(3) 0.067(3) -0.021(2) 0.033(2) -0.023(2)
C4 0.059(2) 0.048(2) 0.066(2) 0.0010(17) 0.0208(19) -0.0076(16)
C5 0.0514(19) 0.0457(19) 0.059(2) 0.0095(15) 0.0166(17) 0.0030(15)
C6 0.0457(17) 0.0436(17) 0.0421(17) 0.0011(13) 0.0087(14) -0.0012(13)
C7 0.0409(16) 0.0502(18) 0.0422(17) 0.0020(14) 0.0084(14) -0.0039(14)
C8 0.0364(15) 0.0494(18) 0.0422(17) -0.0017(14) 0.0059(13) 0.0009(13)
C9 0.0442(17) 0.0417(17) 0.0406(17) 0.0013(13) 0.0027(14) -0.0012(13)
C10 0.0472(17) 0.0450(17) 0.0340(15) -0.0006(13) 0.0097(13) -0.0030(13)
C11 0.0501(18) 0.0438(17) 0.0416(17) -0.0024(13) 0.0143(14) 0.0016(14)
C12 0.0350(16) 0.054(2) 0.064(2) -0.0037(17) 0.0106(15) 0.0020(14)
C13 0.054(2) 0.048(2) 0.064(2) 0.0094(17) -0.0093(18) -0.0004(16)
C14 0.051(2) 0.0500(19) 0.0497(19) 0.0075(15) 0.0067(16) -0.0024(16)
C15 0.084(3) 0.056(2) 0.080(3) 0.028(2) 0.018(2) 0.015(2)
C21 0.114(4) 0.070(3) 0.094(3) 0.034(3) 0.081(3) 0.042(3)
C22 0.059(2) 0.063(2) 0.103(4) 0.026(2) 0.055(2) 0.0157(18)
C23 0.0405(17) 0.0493(19) 0.063(2) 0.0081(16) 0.0236(16) -0.0019(14)
C24 0.0442(17) 0.0429(17) 0.0512(18) 0.0020(14) 0.0249(15) -0.0001(13)
C25 0.066(2) 0.0412(17) 0.0526(19) 0.0041(14) 0.0359(17) -0.0007(15)
C26 0.109(4) 0.052(2) 0.066(3) 0.0089(18) 0.064(3) 0.011(2)
C27 0.0492(18) 0.0472(19) 0.055(2) -0.0034(15) 0.0182(16) 0.0020(14)
C28 0.066(2) 0.050(2) 0.058(2) -0.0051(17) 0.025(2) 0.0005(17)
C29 0.154(6) 0.057(3) 0.106(4) -0.032(3) 0.004(4) -0.002(3)
C30 0.069(2) 0.0464(18) 0.0380(17) -0.0020(14) 0.0189(16) -0.0058(16)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C2 1.735(5) . ?
S1 C3 1.796(4) . ?
S2 C17 1.747(11) . ?
S2 C18 1.767(14) . ?
O5 C17 1.213(12) . ?
C16 C17 1.47(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 C19 1.540(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.601(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S2A C17A 1.749(9) . ?
S2A C18A 1.825(14) . ?
O5A C17A 1.194(13) . ?
C16A C17A 1.55(3) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C18A C19A 1.515(18) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.517(15) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A C21 1.534(9) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
O1 C2 1.216(5) . ?
O2 C9 1.387(4) . ?
O2 C13 1.425(4) . ?
O3 C14 1.186(4) . ?
O4 C14 1.340(4) . ?
O4 C15 1.448(5) . ?
O6 C24 1.386(4) . ?
O6 C27 1.418(4) . ?
O7 C28 1.193(5) . ?
O8 C28 1.325(5) . ?
O8 C29 1.477(6) . ?
C1 C2 1.497(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.540(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.513(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.388(5) . ?
C6 C11 1.390(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.402(5) . ?
C8 C12 1.521(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.393(5) . ?
C10 C30 1.516(5) . ?
C11 H11 0.9500 . ?
C12 C23 1.505(6) 2_756 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.477(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 C22 1.368(7) . ?
C21 C26 1.388(7) . ?
C22 C23 1.393(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.399(5) . ?
C23 C12 1.505(6) 2_756 ?
C24 C25 1.385(5) . ?
C25 C26 1.391(5) . ?
C25 C30 1.512(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.508(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C3 102.2(2) . . ?
C17 S2 C18 101.2(5) . . ?
O5 C17 C16 122.6(15) . . ?
O5 C17 S2 123.7(8) . . ?
C16 C17 S2 113.7(13) . . ?
C19 C18 S2 116.4(9) . . ?
C19 C18 H18A 108.2 . . ?
S2 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
S2 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 115.4(9) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 110.2(8) . . ?
C19 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C17A S2A C18A 100.6(6) . . ?
C17A C16A H16D 109.5 . . ?
C17A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C17A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O5A C17A C16A 124.0(14) . . ?
O5A C17A S2A 123.9(11) . . ?
C16A C17A S2A 111.7(13) . . ?
C19A C18A S2A 111.8(8) . . ?
C19A C18A H18C 109.3 . . ?
S2A C18A H18C 109.3 . . ?
C19A C18A H18D 109.3 . . ?
S2A C18A H18D 109.3 . . ?
H18C C18A H18D 107.9 . . ?
C18A C19A C20A 112.7(9) . . ?
C18A C19A H19C 109.1 . . ?
C20A C19A H19C 109.1 . . ?
C18A C19A H19D 109.1 . . ?
C20A C19A H19D 109.1 . . ?
H19C C19A H19D 107.8 . . ?
C19A C20A C21 107.4(8) . . ?
C19A C20A H20C 110.2 . . ?
C21 C20A H20C 110.2 . . ?
C19A C20A H20D 110.2 . . ?
C21 C20A H20D 110.2 . . ?
H20C C20A H20D 108.5 . . ?
C9 O2 C13 113.0(3) . . ?
C14 O4 C15 115.6(3) . . ?
C24 O6 C27 117.4(3) . . ?
C28 O8 C29 115.1(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 123.3(5) . . ?
O1 C2 S1 123.9(4) . . ?
C1 C2 S1 112.8(4) . . ?
C4 C3 S1 114.4(3) . . ?
C4 C3 H3A 108.6 . . ?
S1 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
S1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 112.6(3) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 111.4(3) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C11 118.1(3) . . ?
C7 C6 C5 121.1(3) . . ?
C11 C6 C5 120.8(3) . . ?
C8 C7 C6 122.5(3) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C12 121.0(3) . . ?
C9 C8 C12 121.1(3) . . ?
O2 C9 C10 118.5(3) . . ?
O2 C9 C8 119.7(3) . . ?
C10 C9 C8 121.7(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C30 120.2(3) . . ?
C9 C10 C30 121.8(3) . . ?
C6 C11 C10 121.9(3) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C23 C12 C8 110.3(3) 2_756 . ?
C23 C12 H12A 109.6 2_756 . ?
C8 C12 H12A 109.6 . . ?
C23 C12 H12B 109.6 2_756 . ?
C8 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O2 C13 C14 109.4(3) . . ?
O2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
O2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O3 C14 O4 124.2(3) . . ?
O3 C14 C13 127.0(4) . . ?
O4 C14 C13 108.9(3) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 C26 117.6(4) . . ?
C22 C21 C20A 111.4(6) . . ?
C26 C21 C20A 130.5(6) . . ?
C22 C21 C20 133.6(6) . . ?
C26 C21 C20 107.1(6) . . ?
C21 C22 C23 122.7(4) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 117.6(4) . . ?
C22 C23 C12 122.7(3) . 2_756 ?
C24 C23 C12 119.4(3) . 2_756 ?
C25 C24 O6 120.6(3) . . ?
C25 C24 C23 121.3(3) . . ?
O6 C24 C23 117.6(3) . . ?
C24 C25 C26 117.8(4) . . ?
C24 C25 C30 120.9(3) . . ?
C26 C25 C30 120.7(4) . . ?
C21 C26 C25 122.4(4) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
O6 C27 C28 112.4(3) . . ?
O6 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
O6 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
O7 C28 O8 123.9(4) . . ?
O7 C28 C27 127.0(4) . . ?
O8 C28 C27 109.1(3) . . ?
O8 C29 H29A 109.5 . . ?
O8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C10 109.9(3) . . ?
C25 C30 H30A 109.7 . . ?
C10 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
C10 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 S2 C17 O5 5.6(12) . . . . ?
C18 S2 C17 C16 -174.2(13) . . . . ?
C17 S2 C18 C19 -96.8(9) . . . . ?
S2 C18 C19 C20 -58.9(12) . . . . ?
C18 C19 C20 C21 -60.3(13) . . . . ?
C18A S2A C17A O5A -1.2(12) . . . . ?
C18A S2A C17A C16A -174.8(17) . . . . ?
C17A S2A C18A C19A 86.4(9) . . . . ?
S2A C18A C19A C20A 177.7(7) . . . . ?
C18A C19A C20A C21 69.6(11) . . . . ?
C3 S1 C2 O1 -5.2(4) . . . . ?
C3 S1 C2 C1 173.8(4) . . . . ?
C2 S1 C3 C4 119.1(4) . . . . ?
S1 C3 C4 C5 171.4(3) . . . . ?
C3 C4 C5 C6 -57.4(5) . . . . ?
C4 C5 C6 C7 -83.0(4) . . . . ?
C4 C5 C6 C11 94.3(4) . . . . ?
C11 C6 C7 C8 -1.7(5) . . . . ?
C5 C6 C7 C8 175.7(3) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C6 C7 C8 C12 175.5(3) . . . . ?
C13 O2 C9 C10 -102.9(4) . . . . ?
C13 O2 C9 C8 80.8(4) . . . . ?
C7 C8 C9 O2 179.0(3) . . . . ?
C12 C8 C9 O2 2.6(4) . . . . ?
C7 C8 C9 C10 2.9(5) . . . . ?
C12 C8 C9 C10 -173.6(3) . . . . ?
O2 C9 C10 C11 -178.2(3) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
O2 C9 C10 C30 -2.1(4) . . . . ?
C8 C9 C10 C30 174.2(3) . . . . ?
C7 C6 C11 C10 2.6(5) . . . . ?
C5 C6 C11 C10 -174.8(3) . . . . ?
C9 C10 C11 C6 -0.8(5) . . . . ?
C30 C10 C11 C6 -177.0(3) . . . . ?
C7 C8 C12 C23 -54.4(4) . . . 2_756 ?
C9 C8 C12 C23 121.9(3) . . . 2_756 ?
C9 O2 C13 C14 172.7(3) . . . . ?
C15 O4 C14 O3 -3.8(6) . . . . ?
C15 O4 C14 C13 175.3(4) . . . . ?
O2 C13 C14 O3 -16.1(7) . . . . ?
O2 C13 C14 O4 164.9(4) . . . . ?
C19A C20A C21 C22 -120.5(8) . . . . ?
C19A C20A C21 C26 67.6(10) . . . . ?
C19A C20A C21 C20 23.5(11) . . . . ?
C19 C20 C21 C22 -33.5(13) . . . . ?
C19 C20 C21 C26 131.0(8) . . . . ?
C19 C20 C21 C20A -82.5(14) . . . . ?
C26 C21 C22 C23 3.7(7) . . . . ?
C20A C21 C22 C23 -169.3(5) . . . . ?
C20 C21 C22 C23 167.0(7) . . . . ?
C21 C22 C23 C24 1.8(6) . . . . ?
C21 C22 C23 C12 -172.0(4) . . . 2_756 ?
C27 O6 C24 C25 68.5(4) . . . . ?
C27 O6 C24 C23 -119.0(3) . . . . ?
C22 C23 C24 C25 -7.2(5) . . . . ?
C12 C23 C24 C25 166.8(3) 2_756 . . . ?
C22 C23 C24 O6 -179.7(3) . . . . ?
C12 C23 C24 O6 -5.7(5) 2_756 . . . ?
O6 C24 C25 C26 179.1(3) . . . . ?
C23 C24 C25 C26 6.9(5) . . . . ?
O6 C24 C25 C30 7.7(5) . . . . ?
C23 C24 C25 C30 -164.6(3) . . . . ?
C22 C21 C26 C25 -4.1(6) . . . . ?
C20A C21 C26 C25 167.4(7) . . . . ?
C20 C21 C26 C25 -171.5(5) . . . . ?
C24 C25 C26 C21 -1.1(6) . . . . ?
C30 C25 C26 C21 170.4(4) . . . . ?
C24 O6 C27 C28 101.5(3) . . . . ?
C29 O8 C28 O7 0.5(7) . . . . ?
C29 O8 C28 C27 178.1(5) . . . . ?
O6 C27 C28 O7 -24.4(6) . . . . ?
O6 C27 C28 O8 158.2(3) . . . . ?
C24 C25 C30 C10 65.4(4) . . . . ?
C26 C25 C30 C10 -105.7(4) . . . . ?
C11 C10 C30 C25 54.5(4) . . . . ?
C9 C10 C30 C25 -121.6(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.060
_iucr_refine_instructions_details 
;
TITL _calixarene-3
CELL 0.71075 22.88900 13.48600 21.39800 90.000 113.624 90.000
ZERR 4 0.00700 0.00400 0.00600 0.000 0.004 0.000
LATT 7
SYMM -X, +Y, .50-Z
SFAC C H O S
UNIT 240 288 64 16
SHEL 8.147180 0.796452
L.S. 10
FMAP 2
PLAN -20
TEMP -110.0
ACTA
CONF
BOND $H
OMIT -5 1 1
OMIT -3 1 3
OMIT 12 2 10
SIZE 0.150 0.070 0.280
WGHT 0.118500 12.577200
FVAR 0.21030 0.46963
S1 4 1.192029 0.743307 1.046512 11.00000 0.05758 0.07394 =
0.07185 -0.01274 0.02644 -0.01158
PART 1
S2 4 0.914080 0.738810 0.892820 21.00000 0.06623 0.05900 =
0.07169 -0.00097 0.01483 0.01188
O5 3 0.842837 0.898376 0.868090 21.00000 0.06433 0.05901 =
0.13204 -0.01640 0.00237 0.01514
C16 1 0.949965 0.922553 0.943602 21.00000 0.06061 0.08538 =
0.08278 -0.00310 -0.00485 -0.02273
AFIX 137
H16A 2 0.956094 0.979312 0.918269 21.00000 -1.50000
H16B 2 0.988517 0.881483 0.960134 21.00000 -1.50000
H16C 2 0.941585 0.946407 0.982485 21.00000 -1.50000
AFIX 0
C17 1 0.895499 0.863226 0.898471 21.00000 0.06111 0.06942 =
0.06761 -0.00495 0.01321 -0.00824
C18 1 0.841899 0.695084 0.829418 21.00000 0.08385 0.04931 =
0.06464 0.00782 0.01945 0.01200
AFIX 23
H18A 2 0.819400 0.752029 0.800633 21.00000 -1.20000
H18B 2 0.852406 0.648115 0.799889 21.00000 -1.20000
AFIX 0
C19 1 0.795573 0.643179 0.854807 21.00000 0.04890 0.07741 =
0.06360 -0.00943 0.02042 0.01177
AFIX 23
H19A 2 0.781959 0.691756 0.880990 21.00000 -1.20000
H19B 2 0.757126 0.623106 0.814645 21.00000 -1.20000
AFIX 0
C20 1 0.822341 0.551563 0.899670 21.00000 0.06232 0.06355 =
0.06740 -0.00567 0.03827 0.00184
AFIX 23
H20A 2 0.789655 0.524050 0.914185 21.00000 -1.20000
H20B 2 0.859894 0.570719 0.941072 21.00000 -1.20000
AFIX 0
PART 2
S2A 4 0.842904 0.815866 0.876774 -21.00000 0.05190 0.07968 =
0.14530 -0.02622 0.01028 0.01576
O5A 3 0.951628 0.725962 0.905640 -21.00000 0.06454 0.09790 =
0.12406 -0.00838 0.03723 0.01509
C16A 1 0.961116 0.897389 0.943449 -21.00000 0.07347 0.09321 =
0.19310 -0.02547 -0.00653 0.00561
AFIX 137
H16D 2 0.994677 0.879770 0.987708 -21.00000 -1.50000
H16E 2 0.930822 0.942803 0.950385 -21.00000 -1.50000
H16F 2 0.980249 0.929762 0.915185 -21.00000 -1.50000
AFIX 0
C17A 1 0.925657 0.802140 0.907145 -21.00000 0.06379 0.06325 =
0.08184 0.00464 0.02302 0.02930
C18A 1 0.816945 0.690705 0.845524 -21.00000 0.04762 0.07999 =
0.07950 -0.01838 0.01229 0.00449
AFIX 23
H18C 2 0.773881 0.693746 0.808203 -21.00000 -1.20000
H18D 2 0.846408 0.662474 0.826687 -21.00000 -1.20000
AFIX 0
C19A 1 0.815242 0.623590 0.901520 -21.00000 0.06145 0.08966 =
0.06132 -0.01902 0.02152 0.01359
AFIX 23
H19C 2 0.787212 0.653501 0.921607 -21.00000 -1.20000
H19D 2 0.858693 0.618743 0.937973 -21.00000 -1.20000
AFIX 0
C20A 1 0.791295 0.520219 0.876062 -21.00000 0.06064 0.07685 =
0.06721 0.00169 0.03419 0.01167
AFIX 23
H20C 2 0.750680 0.524026 0.835192 -21.00000 -1.20000
H20D 2 0.783818 0.482368 0.911815 -21.00000 -1.20000
AFIX 0
PART 0
O1 3 1.099693 0.834935 1.065403 11.00000 0.08141 0.08495 =
0.08186 0.00667 0.03687 0.00756
O2 3 1.100438 0.262925 0.879903 11.00000 0.04327 0.04159 =
0.05099 0.00002 0.00205 0.00158
O3 3 1.111598 0.073263 0.925320 11.00000 0.06547 0.05865 =
0.08801 0.01527 0.00787 -0.01181
O4 3 1.214747 0.098353 0.990139 11.00000 0.06036 0.05151 =
0.07128 0.01888 0.00793 0.00205
O6 3 0.945002 0.282767 0.783678 11.00000 0.04037 0.04690 =
0.04530 -0.00285 0.01685 -0.00050
O7 3 0.861366 0.124138 0.720186 11.00000 0.06447 0.06169 =
0.07843 -0.00577 0.01050 -0.01541
O8 3 0.941007 0.020971 0.775933 11.00000 0.10388 0.05560 =
0.08372 -0.01933 0.01269 0.01064
C1 1 1.202791 0.852979 1.155938 11.00000 0.11411 0.11456 =
0.06117 -0.02045 0.04050 -0.04030
AFIX 137
H1A 2 1.201460 0.925580 1.156846 11.00000 -1.50000
H1B 2 1.245893 0.831217 1.163232 11.00000 -1.50000
H1C 2 1.191385 0.826123 1.192110 11.00000 -1.50000
AFIX 0
C2 1 1.156390 0.816333 1.088130 11.00000 0.07107 0.06414 =
0.07135 0.00674 0.03511 -0.01224
C3 1 1.124562 0.700457 0.973544 11.00000 0.07513 0.07022 =
0.06698 -0.02081 0.03326 -0.02306
AFIX 23
H3A 2 1.123169 0.627161 0.975134 11.00000 -1.20000
H3B 2 1.085205 0.725977 0.976526 11.00000 -1.20000
AFIX 0
C4 1 1.124792 0.731128 0.905974 11.00000 0.05930 0.04787 =
0.06573 0.00097 0.02075 -0.00765
AFIX 23
H4A 2 1.166693 0.714537 0.905363 11.00000 -1.20000
H4B 2 1.119208 0.803901 0.900942 11.00000 -1.20000
AFIX 0
C5 1 1.071824 0.680183 0.845146 11.00000 0.05136 0.04575 =
0.05857 0.00949 0.01656 0.00300
AFIX 23
H5A 2 1.029692 0.701177 0.843229 11.00000 -1.20000
H5B 2 1.074870 0.701296 0.802242 11.00000 -1.20000
AFIX 0
C6 1 1.077043 0.568437 0.851049 11.00000 0.04566 0.04363 =
0.04212 0.00110 0.00865 -0.00120
C7 1 1.118325 0.516561 0.829990 11.00000 0.04085 0.05022 =
0.04222 0.00203 0.00838 -0.00389
AFIX 43
H7 2 1.141312 0.551998 0.808784 11.00000 -1.20000
AFIX 0
C8 1 1.127261 0.415360 0.838692 11.00000 0.03643 0.04938 =
0.04224 -0.00174 0.00592 0.00090
C9 1 1.093617 0.364765 0.871034 11.00000 0.04420 0.04173 =
0.04056 0.00127 0.00268 -0.00125
C10 1 1.050142 0.413322 0.891293 11.00000 0.04723 0.04497 =
0.03397 -0.00064 0.00967 -0.00304
C11 1 1.042452 0.515199 0.880350 11.00000 0.05009 0.04378 =
0.04156 -0.00235 0.01434 0.00165
AFIX 43
H11 2 1.012708 0.549295 0.893283 11.00000 -1.20000
AFIX 0
C12 1 1.169177 0.359891 0.810334 11.00000 0.03497 0.05435 =
0.06409 -0.00365 0.01055 0.00196
AFIX 23
H12A 2 1.214038 0.381354 0.834522 11.00000 -1.20000
H12B 2 1.166993 0.287827 0.817952 11.00000 -1.20000
AFIX 0
C13 1 1.156639 0.235270 0.937096 11.00000 0.05356 0.04838 =
0.06423 0.00935 -0.00929 -0.00036
AFIX 23
H13A 2 1.158515 0.271109 0.978235 11.00000 -1.20000
H13B 2 1.194804 0.253411 0.928739 11.00000 -1.20000
AFIX 0
C14 1 1.156041 0.127267 0.948191 11.00000 0.05093 0.05000 =
0.04972 0.00755 0.00673 -0.00239
C15 1 1.220984 -0.004832 1.010505 11.00000 0.08402 0.05578 =
0.08016 0.02825 0.01847 0.01459
AFIX 137
H15A 2 1.193475 -0.018517 1.034717 11.00000 -1.50000
H15B 2 1.265431 -0.018751 1.040653 11.00000 -1.50000
H15C 2 1.208267 -0.047059 0.969927 11.00000 -1.50000
AFIX 0
C21 1 0.842606 0.469125 0.858348 11.00000 0.11368 0.07038 =
0.09359 0.03431 0.08122 0.04190
C22 1 0.819126 0.441503 0.791209 11.00000 0.05916 0.06254 =
0.10298 0.02627 0.05492 0.01567
AFIX 43
H22 2 0.778383 0.465276 0.761407 11.00000 -1.20000
AFIX 0
C23 1 0.852545 0.379942 0.764798 11.00000 0.04053 0.04930 =
0.06323 0.00815 0.02358 -0.00194
C24 1 0.911646 0.343602 0.810054 11.00000 0.04423 0.04294 =
0.05115 0.00200 0.02486 -0.00012
C25 1 0.939443 0.376290 0.876967 11.00000 0.06597 0.04122 =
0.05255 0.00415 0.03587 -0.00065
C26 1 0.903750 0.438320 0.900043 11.00000 0.10944 0.05246 =
0.06620 0.00890 0.06380 0.01105
AFIX 43
H26 2 0.921889 0.460422 0.946042 11.00000 -1.20000
AFIX 0
C27 1 0.958393 0.184857 0.809654 11.00000 0.04918 0.04715 =
0.05507 -0.00341 0.01821 0.00203
AFIX 23
H27A 2 0.954872 0.181865 0.854244 11.00000 -1.20000
H27B 2 1.002805 0.167790 0.817274 11.00000 -1.20000
AFIX 0
C28 1 0.913809 0.109590 0.762172 11.00000 0.06593 0.04978 =
0.05831 -0.00508 0.02493 0.00053
C29 1 0.901710 -0.061182 0.734647 11.00000 0.15375 0.05678 =
0.10572 -0.03183 0.00396 -0.00201
AFIX 137
H29A 2 0.861755 -0.064952 0.741155 11.00000 -1.50000
H29B 2 0.925061 -0.123744 0.749025 11.00000 -1.50000
H29C 2 0.892231 -0.049375 0.686359 11.00000 -1.50000
AFIX 0
C30 1 1.009168 0.357360 0.920212 11.00000 0.06911 0.04635 =
0.03804 -0.00196 0.01886 -0.00580
AFIX 23
H30A 2 1.018141 0.285451 0.921018 11.00000 -1.20000
H30B 2 1.019498 0.379284 0.967619 11.00000 -1.20000
HKLF 4
REM _calixarene-3
REM R1 = 0.0944 for 5422 Fo > 4sig(Fo) and 0.1061 for all 6266 data
REM 430 parameters refined using 0 restraints
END
WGHT 0.1186 12.5841
REM Highest difference peak 0.774, deepest hole -0.542, 1-sigma level 0.060
Q1 1 1.1225 0.7992 1.0323 11.00000 0.05 0.77
Q2 1 0.8520 -0.1569 0.6960 11.00000 0.05 0.45
Q3 1 1.2231 0.8537 1.0790 11.00000 0.05 0.36
Q4 1 0.8488 0.7747 0.9186 11.00000 0.05 0.32
Q5 1 0.8720 -0.0606 0.7889 11.00000 0.05 0.32
Q6 1 0.8115 -0.2129 0.7219 11.00000 0.05 0.31
Q7 1 0.8378 0.8071 0.8202 11.00000 0.05 0.27
Q8 1 1.2380 0.6810 1.0885 11.00000 0.05 0.26
Q9 1 1.2033 0.7583 1.1114 11.00000 0.05 0.25
Q10 1 0.9704 0.0464 0.7537 11.00000 0.05 0.24
Q11 1 0.9484 0.7612 0.8573 11.00000 0.05 0.23
Q12 1 0.9393 -0.0367 0.7104 11.00000 0.05 0.22
Q13 1 0.8737 0.4635 0.8821 11.00000 0.05 0.22
Q14 1 0.9209 0.4171 0.8804 11.00000 0.05 0.21
Q15 1 0.8065 0.9860 0.8988 11.00000 0.05 0.21
Q16 1 1.0102 0.7830 0.9216 11.00000 0.05 0.21
Q17 1 1.2503 0.7559 1.0871 11.00000 0.05 0.21
Q18 1 1.1178 0.3969 0.8588 11.00000 0.05 0.20
Q19 1 0.9278 0.3612 0.8439 11.00000 0.05 0.20
Q20 1 0.8320 0.4353 0.8351 11.00000 0.05 0.20
;