#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114128.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_7114128
loop_
_publ_author_name
'Turner, Boaz'
'Shterenberg, Alexander'
'Kapon, Moshe'
'Botoshansky, Mark'
'Suwinska, Kinga'
'Eichen, Yoav'
_publ_section_title
;
 Self-assembled calix[6]pyrrole capsules: solid-state encapsulation of
 different guests in preorganized calix[6]pyrrole capsules
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              726
_journal_paper_doi               10.1039/b111281n
_journal_year                    2002
_chemical_formula_sum            'C150 H138 Cl18 N12 O10'
_chemical_formula_weight         2906.82
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.422(5)
_cell_length_b                   23.422
_cell_length_c                   24.103(6)
_cell_measurement_reflns_used    1838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      1.018
_cell_volume                     11451(4)
_computing_cell_refinement
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_data_collection
'Collect data collection software (Nonius B.V., 1998)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean
;
1242 (horizontal) x 1152 (vertical) pixels, CCD pixel size is 22.5 x 22.5 &#x00B5;m
which gives at the input a pixel of 110 x 110 &#x00B5;m (with 2 x 2 binning)
;
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method
;          
75 frames via φ rotation (rotation angle 2°) and 2*400 s per frame   
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_av_sigmaI/netI    0.1584
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3486
_diffrn_reflns_theta_full        19.10
_diffrn_reflns_theta_max         19.10
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0974P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                1210
_reflns_number_total             2008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b111281n.txt
_cod_data_source_block           calix[6]pyrrole.water_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7114128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
N1 N -0.0707(4) 0.1134(4) 0.2822(3) 0.060(2) Uani 1 1 d . . .
H1 H -0.036(3) 0.142(3) 0.252(3) 0.072 Uiso 1 1 d . . .
C2 C -0.1196(4) 0.0491(5) 0.2901(4) 0.055(2) Uani 1 1 d . . .
C3 C -0.1312(4) 0.0406(5) 0.3454(4) 0.070(3) Uani 1 1 d . . .
H3 H -0.1632 0.0025 0.3627 0.084 Uiso 1 1 calc R . .
C4 C -0.0861(5) 0.0996(5) 0.3718(4) 0.073(3) Uani 1 1 d . . .
H4 H -0.0819 0.1064 0.4099 0.088 Uiso 1 1 calc R . .
C5 C -0.0493(4) 0.1455(4) 0.3326(4) 0.055(2) Uani 1 1 d . . .
C6 C 0.0044(4) 0.2160(4) 0.3353(3) 0.047(2) Uani 1 1 d . . .
N7 N 0.0759(4) 0.1773(4) 0.2907(3) 0.060(2) Uani 1 1 d . . .
H7 H 0.049(4) 0.139(4) 0.304(3) 0.071 Uiso 1 1 d . . .
C8 C 0.0632(4) 0.2287(5) 0.2995(3) 0.047(2) Uani 1 1 d . . .
C9 C 0.1126(5) 0.2813(4) 0.2728(3) 0.064(3) Uani 1 1 d . . .
H9 H 0.1175 0.3232 0.2711 0.077 Uiso 1 1 calc R . .
C10 C 0.1550(4) 0.2627(5) 0.2479(3) 0.065(3) Uani 1 1 d . . .
H10 H 0.1922 0.2900 0.2270 0.078 Uiso 1 1 calc R . .
C11 C 0.1322(5) 0.1973(5) 0.2598(3) 0.052(2) Uani 1 1 d . . .
C12 C 0.1563(4) 0.1523(4) 0.2408(3) 0.059(2) Uani 1 1 d . . .
C13 C -0.0189(5) 0.2646(5) 0.3164(3) 0.055(2) Uani 1 1 d . . .
C14 C -0.0789(5) 0.2437(5) 0.2922(3) 0.071(3) Uani 1 1 d . . .
H14 H -0.1072 0.1988 0.2866 0.085 Uiso 1 1 calc R . .
C15 C -0.0983(5) 0.2884(7) 0.2757(4) 0.092(3) Uani 1 1 d . . .
H15 H -0.1394 0.2729 0.2593 0.111 Uiso 1 1 calc R . .
C16 C -0.0589(7) 0.3532(7) 0.2830(4) 0.090(3) Uani 1 1 d . . .
H16 H -0.0721 0.3827 0.2713 0.108 Uiso 1 1 calc R . .
C17 C 0.0013(6) 0.3757(5) 0.3079(4) 0.078(3) Uani 1 1 d . . .
H17 H 0.0291 0.4207 0.3130 0.094 Uiso 1 1 calc R . .
C18 C 0.0207(4) 0.3323(5) 0.3253(3) 0.064(3) Uani 1 1 d . . .
H18 H 0.0609 0.3482 0.3433 0.077 Uiso 1 1 calc R . .
C19 C 0.0258(4) 0.2308(4) 0.3978(3) 0.053(2) Uani 1 1 d . . .
C20 C -0.0102(4) 0.2473(4) 0.4346(4) 0.070(3) Uani 1 1 d . . .
H20 H -0.0465 0.2496 0.4218 0.085 Uiso 1 1 calc R . .
C21 C 0.0081(5) 0.2600(4) 0.4892(4) 0.075(3) Uani 1 1 d . . .
H21 H -0.0152 0.2720 0.5132 0.090 Uiso 1 1 calc R . .
C22 C 0.0606(6) 0.2552(4) 0.5088(3) 0.076(3) Uani 1 1 d . . .
H22 H 0.0726 0.2636 0.5459 0.092 Uiso 1 1 calc R . .
C23 C 0.0949(5) 0.2380(5) 0.4736(4) 0.083(3) Uani 1 1 d . . .
H23 H 0.1297 0.2335 0.4868 0.100 Uiso 1 1 calc R . .
C24 C 0.0778(5) 0.2273(4) 0.4180(4) 0.065(3) Uani 1 1 d . . .
H24 H 0.1028 0.2174 0.3939 0.078 Uiso 1 1 calc R . .
C25 C 0.2216(5) 0.1928(4) 0.2071(3) 0.094(3) Uani 1 1 d . . .
H25A H 0.2374 0.1641 0.1951 0.141 Uiso 1 1 calc R . .
H25B H 0.2542 0.2270 0.2302 0.141 Uiso 1 1 calc R . .
H25C H 0.2132 0.2123 0.1753 0.141 Uiso 1 1 calc R . .
C26 C 0.1034(5) 0.0988(5) 0.2029(3) 0.093(3) Uani 1 1 d . . .
H26A H 0.1193 0.0711 0.1887 0.139 Uiso 1 1 calc R . .
H26B H 0.0941 0.1194 0.1726 0.139 Uiso 1 1 calc R . .
H26C H 0.0638 0.0726 0.2239 0.139 Uiso 1 1 calc R . .
C27 C 0.1230(8) 0.4574(7) 0.7579(6) 0.144(5) Uani 1 1 d . . .
H27 H 0.0929 0.4341 0.7272 0.172 Uiso 1 1 calc R A 1
Cl1 Cl 0.0955(5) 0.5008(5) 0.7941(7) 0.233(9) Uani 0.64(2) 1 d P B 1
Cl2 Cl 0.2008(5) 0.5142(7) 0.7321(4) 0.226(7) Uani 0.64(2) 1 d P B 1
Cl3 Cl 0.1237(7) 0.4040(5) 0.8018(8) 0.267(11) Uani 0.64(2) 1 d P B 1
Cl1 Cl 0.122(4) 0.521(2) 0.745(2) 0.65(5) Uani 0.36(2) 1 d P B 2
Cl2 Cl 0.1765(18) 0.443(3) 0.7473(16) 0.37(3) Uani 0.36(2) 1 d P B 2
Cl3 Cl 0.1102(15) 0.455(3) 0.8214(11) 0.40(3) Uani 0.36(2) 1 d P B 2
O1W O 0.0000 0.0000 0.3300(7) 0.268(17) Uani 1 3 d S . .
O2W O 0.0000 0.0000 0.395(11) 0.64(15) Uani 0.50 3 d SP . .
O3W O 0.0657(11) 0.023(2) 0.5325(11) 0.408(13) Uani 1 1 d . . .
O4W O 0.0000 0.0000 -0.0525(19) 0.29(2) Uani 0.50 3 d SP . .
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 N1 C5 110.4(7) . .
C3 C2 N1 107.1(7) . .
C3 C2 C12 132.3(9) . 2
N1 C2 C12 120.5(8) . 2
C2 C3 C4 107.7(8) . .
C5 C4 C3 109.3(7) . .
C4 C5 N1 105.4(8) . .
C4 C5 C6 133.8(9) . .
N1 C5 C6 120.8(8) . .
C5 C6 C8 111.7(7) . .
C5 C6 C13 112.9(7) . .
C8 C6 C13 107.9(6) . .
C5 C6 C19 106.4(6) . .
C8 C6 C19 109.9(6) . .
C13 C6 C19 108.1(7) . .
C11 N7 C8 111.7(7) . .
C9 C8 N7 104.9(7) . .
C9 C8 C6 136.3(9) . .
N7 C8 C6 118.7(8) . .
C8 C9 C10 109.7(7) . .
C11 C10 C9 108.4(7) . .
C10 C11 N7 105.3(8) . .
C10 C11 C12 130.5(9) . .
N7 C11 C12 124.0(9) . .
C11 C12 C2 110.6(7) . 3
C11 C12 C26 108.7(7) . .
C2 C12 C26 109.4(7) 3 .
C11 C12 C25 109.2(7) . .
C2 C12 C25 109.6(7) 3 .
C26 C12 C25 109.2(7) . .
C14 C13 C18 117.0(8) . .
C14 C13 C6 122.4(9) . .
C18 C13 C6 120.6(9) . .
C13 C14 C15 121.1(9) . .
C16 C15 C14 121.2(10) . .
C15 C16 C17 119.0(10) . .
C18 C17 C16 120.5(10) . .
C17 C18 C13 121.1(9) . .
C24 C19 C20 118.3(7) . .
C24 C19 C6 122.1(8) . .
C20 C19 C6 119.7(9) . .
C21 C20 C19 120.0(8) . .
C20 C21 C22 120.5(9) . .
C23 C22 C21 119.7(8) . .
C22 C23 C24 119.8(8) . .
C19 C24 C23 121.6(8) . .
Cl2 C27 Cl1 128(4) . .
Cl2 C27 Cl3 110(2) . .
Cl1 C27 Cl3 98(3) . .
Cl2 C27 Cl3 67(2) . .
Cl1 C27 Cl3 152(2) . .
Cl3 C27 Cl3 54.4(19) . .
Cl2 C27 Cl1 148.1(16) . .
Cl1 C27 Cl1 48(3) . .
Cl3 C27 Cl1 52.2(18) . .
Cl3 C27 Cl1 106.1(13) . .
Cl2 C27 Cl2 55(2) . .
Cl1 C27 Cl2 73(3) . .
Cl3 C27 Cl2 119.1(16) . .
Cl3 C27 Cl2 113.9(11) . .
Cl1 C27 Cl2 107.0(10) . .
C27 Cl1 Cl3 41.3(14) . .
C27 Cl2 Cl3 36.3(13) . .
C27 Cl3 Cl1 41.0(15) . .
C27 Cl3 Cl2 34.0(11) . .
Cl1 Cl3 Cl2 68.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.376(9) .
N1 C5 1.384(9) .
C2 C3 1.354(9) .
C2 C12 1.519(10) 2
C3 C4 1.404(10) .
C4 C5 1.364(10) .
C5 C6 1.496(10) .
C6 C8 1.523(10) .
C6 C13 1.556(10) .
C6 C19 1.572(10) .
N7 C11 1.378(9) .
N7 C8 1.394(9) .
C8 C9 1.359(10) .
C9 C10 1.401(10) .
C10 C11 1.377(10) .
C11 C12 1.494(11) .
C12 C2 1.519(10) 3
C12 C26 1.545(10) .
C12 C25 1.565(10) .
C13 C14 1.366(11) .
C13 C18 1.395(10) .
C14 C15 1.391(11) .
C15 C16 1.337(12) .
C16 C17 1.373(12) .
C17 C18 1.370(10) .
C19 C24 1.352(10) .
C19 C20 1.405(10) .
C20 C21 1.371(10) .
C21 C22 1.373(11) .
C22 C23 1.361(11) .
C23 C24 1.386(10) .
C27 Cl2 1.47(2) .
C27 Cl1 1.55(3) .
C27 Cl3 1.56(3) .
C27 Cl3 1.645(18) .
C27 Cl1 1.691(19) .
C27 Cl2 1.748(17) .
Cl1 Cl3 2.34(6) .
Cl2 Cl3 2.47(4) .
O1W O2W 1.6(3) .
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_4
C5 N1 C2 C3 2.0(9) . .
C5 N1 C2 C12 178.7(7) . 2
N1 C2 C3 C4 -3.1(9) . .
C12 C2 C3 C4 -179.3(8) 2 .
C2 C3 C4 C5 3.2(10) . .
C3 C4 C5 N1 -1.9(9) . .
C3 C4 C5 C6 178.6(8) . .
C2 N1 C5 C4 0.0(9) . .
C2 N1 C5 C6 179.5(7) . .
C4 C5 C6 C8 131.3(9) . .
N1 C5 C6 C8 -48.1(9) . .
C4 C5 C6 C13 -107.0(10) . .
N1 C5 C6 C13 73.6(9) . .
C4 C5 C6 C19 11.4(12) . .
N1 C5 C6 C19 -168.0(7) . .
C11 N7 C8 C9 0.7(8) . .
C11 N7 C8 C6 -177.2(6) . .
C5 C6 C8 C9 154.2(8) . .
C13 C6 C8 C9 29.6(12) . .
C19 C6 C8 C9 -87.9(10) . .
C5 C6 C8 N7 -28.6(9) . .
C13 C6 C8 N7 -153.2(7) . .
C19 C6 C8 N7 89.2(8) . .
N7 C8 C9 C10 -0.1(8) . .
C6 C8 C9 C10 177.4(8) . .
C8 C9 C10 C11 -0.6(9) . .
C9 C10 C11 N7 1.0(8) . .
C9 C10 C11 C12 175.7(7) . .
C8 N7 C11 C10 -1.1(8) . .
C8 N7 C11 C12 -176.3(6) . .
C10 C11 C12 C2 127.1(8) . 3
N7 C11 C12 C2 -59.0(10) . 3
C10 C11 C12 C26 -112.8(9) . .
N7 C11 C12 C26 61.1(9) . .
C10 C11 C12 C25 6.3(11) . .
N7 C11 C12 C25 -179.8(7) . .
C5 C6 C13 C14 -9.5(10) . .
C8 C6 C13 C14 114.3(8) . .
C19 C6 C13 C14 -126.9(7) . .
C5 C6 C13 C18 168.7(7) . .
C8 C6 C13 C18 -67.5(8) . .
C19 C6 C13 C18 51.3(9) . .
C18 C13 C14 C15 1.9(11) . .
C6 C13 C14 C15 -179.9(7) . .
C13 C14 C15 C16 0.1(14) . .
C14 C15 C16 C17 -0.9(15) . .
C15 C16 C17 C18 -0.3(14) . .
C16 C17 C18 C13 2.3(12) . .
C14 C13 C18 C17 -3.1(11) . .
C6 C13 C18 C17 178.7(7) . .
C5 C6 C19 C24 95.8(8) . .
C8 C6 C19 C24 -25.3(10) . .
C13 C6 C19 C24 -142.7(8) . .
C5 C6 C19 C20 -83.3(9) . .
C8 C6 C19 C20 155.6(7) . .
C13 C6 C19 C20 38.1(10) . .
C24 C19 C20 C21 0.7(12) . .
C6 C19 C20 C21 179.8(7) . .
C19 C20 C21 C22 -1.6(12) . .
C20 C21 C22 C23 0.4(13) . .
C21 C22 C23 C24 1.8(14) . .
C20 C19 C24 C23 1.5(12) . .
C6 C19 C24 C23 -177.6(7) . .
C22 C23 C24 C19 -2.7(13) . .
Cl2 C27 Cl1 Cl3 -122(2) . .
Cl3 C27 Cl1 Cl3 -9(5) . .
Cl1 C27 Cl1 Cl3 16(3) . .
Cl2 C27 Cl1 Cl3 -118.1(17) . .
Cl1 C27 Cl2 Cl3 117(3) . .
Cl3 C27 Cl2 Cl3 -34(2) . .
Cl1 C27 Cl2 Cl3 49(5) . .
Cl2 C27 Cl2 Cl3 112(2) . .
Cl2 C27 Cl3 Cl1 135(3) . .
Cl3 C27 Cl3 Cl1 175(3) . .
Cl1 C27 Cl3 Cl1 -15(3) . .
Cl2 C27 Cl3 Cl1 75(3) . .
Cl1 C27 Cl3 Cl2 -135(3) . .
Cl3 C27 Cl3 Cl2 40(2) . .
Cl1 C27 Cl3 Cl2 -150(3) . .
Cl2 C27 Cl3 Cl2 -60(2) . .
C27 Cl1 Cl3 Cl2 25.2(18) . .
C27 Cl2 Cl3 Cl1 -30(2) . .
