#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114123.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_7114123
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            'C76 H78 N6 O4'
_chemical_formula_weight         1139.44
_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                90.000(3)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                120.000(1)
_cell_formula_units_Z            6
_cell_length_a                   22.5860(6)
_cell_length_b                   22.5860(8)
_cell_length_c                   24.5560(8)
_cell_measurement_reflns_used    7099
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.816
_cell_measurement_theta_min      2.910
_cell_volume                     10848.4(6)
_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 \mm
which gives at the input a pixel of 110 x 110 \mm (with 2 x 2 binning)
;
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method
;
183 frames via φ rotation and 75 frames via ο rotation
(rotation angle 1°) and 2*30 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  0.056
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13290
_diffrn_reflns_theta_full        20.74
_diffrn_reflns_theta_max         20.74
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.044
_refine_diff_density_min         -0.016
_refine_diff_density_rms         0.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          1.211
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+0.0934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                1728
_reflns_number_total             2407
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b111281n.txt
_cod_data_source_block           calix[6]pyrrole.methanol
_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               7114123
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 0.0833(2) 0.8927(2) 0.21949(19) 0.102(3) Uani 1 1 d . . .
H1 H 0.061(2) 0.875(2) 0.2520(18) 0.096(14) Uiso 1 1 d . . .
C2 C 0.1333(2) 0.9606(3) 0.2130(2) 0.097(3) Uani 1 1 d . . .
C3 C 0.1455(3) 0.9687(3) 0.1586(2) 0.113(3) Uani 1 1 d . . .
H3 H 0.1771 1.0092 0.1417 0.136 Uiso 1 1 calc R . .
C4 C 0.1032(3) 0.9068(3) 0.1319(2) 0.108(3) Uani 1 1 d . . .
H4 H 0.1021 0.8992 0.0946 0.129 Uiso 1 1 calc R . .
C5 C 0.0642(2) 0.8597(2) 0.1699(2) 0.095(3) Uani 1 1 d . . .
C6 C 0.0109(2) 0.7849(2) 0.16465(17) 0.098(3) Uani 1 1 d . . .
N7 N -0.0686(2) 0.8188(3) 0.20972(16) 0.101(3) Uani 1 1 d . . .
H7 H -0.045(2) 0.860(3) 0.1972(19) 0.114(19) Uiso 1 1 d . . .
C8 C -0.0504(3) 0.7702(3) 0.19993(18) 0.096(3) Uani 1 1 d . . .
C9 C -0.0984(3) 0.7125(3) 0.2260(2) 0.113(3) Uani 1 1 d . . .
H9 H -0.0996 0.6707 0.2268 0.135 Uiso 1 1 calc R . .
C10 C -0.1456(3) 0.7269(3) 0.2515(2) 0.118(3) Uani 1 1 d . . .
H10 H -0.1834 0.6964 0.2718 0.142 Uiso 1 1 calc R . .
C11 C -0.1262(3) 0.7941(3) 0.24104(19) 0.100(3) Uani 1 1 d . . .
C12 C -0.1550(2) 0.8373(3) 0.26052(19) 0.103(3) Uani 1 1 d . . .
C13 C -0.0085(3) 0.7721(2) 0.10339(18) 0.097(3) Uani 1 1 d . . .
C14 C -0.0578(3) 0.7827(3) 0.0810(2) 0.109(3) Uani 1 1 d . . .
H14 H -0.0824 0.7957 0.1036 0.131 Uiso 1 1 calc R . .
C15 C -0.0723(3) 0.7748(3) 0.0263(3) 0.134(3) Uani 1 1 d . . .
H15 H -0.1064 0.7820 0.0123 0.160 Uiso 1 1 calc R . .
C16 C -0.0363(4) 0.7561(3) -0.0076(2) 0.138(3) Uani 1 1 d . . .
H16 H -0.0461 0.7501 -0.0447 0.165 Uiso 1 1 calc R . .
C17 C 0.0134(4) 0.7465(3) 0.0132(3) 0.141(3) Uani 1 1 d . . .
H17 H 0.0382 0.7343 -0.0098 0.169 Uiso 1 1 calc R . .
C18 C 0.0280(3) 0.7545(3) 0.0682(2) 0.126(3) Uani 1 1 d . . .
H18 H 0.0628 0.7481 0.0818 0.151 Uiso 1 1 calc R . .
C19 C 0.0383(3) 0.7377(3) 0.18253(18) 0.100(3) Uani 1 1 d . . .
C20 C -0.0005(3) 0.6676(3) 0.1738(2) 0.112(3) Uani 1 1 d . . .
H20 H -0.0434 0.6497 0.1578 0.134 Uiso 1 1 calc R . .
C21 C 0.0231(4) 0.6238(3) 0.1882(3) 0.130(3) Uani 1 1 d . . .
H21 H -0.0037 0.5771 0.1819 0.156 Uiso 1 1 calc R . .
C22 C 0.0853(5) 0.6495(4) 0.2116(3) 0.150(3) Uani 1 1 d . . .
H22 H 0.1006 0.6200 0.2224 0.180 Uiso 1 1 calc R . .
C23 C 0.1259(4) 0.7181(4) 0.2196(3) 0.154(3) Uani 1 1 d . . .
H23 H 0.1694 0.7354 0.2344 0.185 Uiso 1 1 calc R . .
C24 C 0.1020(3) 0.7618(3) 0.2055(2) 0.125(3) Uani 1 1 d . . .
H24 H 0.1295 0.8085 0.2117 0.151 Uiso 1 1 calc R . .
C25 C -0.1016(3) 0.8949(3) 0.2970(2) 0.128(3) Uani 1 1 d . . .
H25A H -0.0877 0.8754 0.3255 0.191 Uiso 1 1 calc R . .
H25B H -0.1213 0.9201 0.3127 0.191 Uiso 1 1 calc R . .
H25C H -0.0626 0.9252 0.2755 0.191 Uiso 1 1 calc R . .
C26 C -0.2212(3) 0.7922(3) 0.2940(2) 0.141(3) Uani 1 1 d . . .
H26A H -0.2532 0.7545 0.2721 0.212 Uiso 1 1 calc R . .
H26B H -0.2413 0.8192 0.3048 0.212 Uiso 1 1 calc R . .
H26C H -0.2100 0.7751 0.3259 0.212 Uiso 1 1 calc R . .
O27 O 0.0153(3) 0.8172(3) 0.3215(2) 0.191(3) Uani 1 1 d . . .
C28 C 0.048(2) 0.7897(9) 0.3505(18) 0.217(19) Uani 0.63(6) 1 d P A 1
H28A H 0.0961 0.8214 0.3510 0.325 Uiso 0.63(6) 1 calc PR A 1
H28B H 0.0393 0.7478 0.3337 0.325 Uiso 0.63(6) 1 calc PR A 1
H28C H 0.0308 0.7806 0.3872 0.325 Uiso 0.63(6) 1 calc PR A 1
C28 C 0.002(4) 0.804(3) 0.3746(14) 0.25(3) Uani 0.37(6) 1 d P A 2
H28D H -0.0466 0.7750 0.3797 0.379 Uiso 0.37(6) 1 calc PR A 2
H28E H 0.0174 0.8456 0.3943 0.379 Uiso 0.37(6) 1 calc PR A 2
H28F H 0.0248 0.7805 0.3880 0.379 Uiso 0.37(6) 1 calc PR A 2
O29 O 0.012(2) 0.9759(19) 0.1708(6) 0.175(8) Uani 0.33 1 d P . .
C30 C 0.0000 1.0000 0.1174(15) 0.236(7) Uani 1 3 d SG . .
H30A H 0.0420 1.0230 0.0972 0.353 Uiso 0.33 1 d PG . .
H30B H -0.0093 1.0332 0.1335 0.353 Uiso 0.33 1 d PG . .
H30C H -0.0367 0.9711 0.0933 0.353 Uiso 0.33 1 d PG . .
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'
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
C5 N1 C2 111.0(4) . .
C3 C2 N1 105.1(4) . .
C3 C2 C12 133.2(5) . 2_675
N1 C2 C12 121.7(4) . 2_675
C2 C3 C4 109.5(5) . .
C5 C4 C3 108.1(5) . .
C4 C5 N1 106.2(4) . .
C4 C5 C6 131.2(5) . .
N1 C5 C6 122.6(4) . .
C5 C6 C8 108.9(4) . .
C5 C6 C19 112.2(4) . .
C8 C6 C19 108.8(4) . .
C5 C6 C13 106.5(4) . .
C8 C6 C13 111.6(4) . .
C19 C6 C13 108.8(4) . .
C11 N7 C8 112.1(4) . .
C9 C8 N7 105.6(4) . .
C9 C8 C6 132.4(5) . .
N7 C8 C6 121.9(4) . .
C8 C9 C10 108.5(4) . .
C11 C10 C9 108.1(4) . .
N7 C11 C10 105.6(5) . .
N7 C11 C12 123.3(5) . .
C10 C11 C12 131.0(5) . .
C2 C12 C11 109.9(4) 3_465 .
C2 C12 C25 110.5(4) 3_465 .
C11 C12 C25 108.9(4) . .
C2 C12 C26 108.7(4) 3_465 .
C11 C12 C26 109.3(4) . .
C25 C12 C26 109.6(4) . .
C14 C13 C18 117.0(4) . .
C14 C13 C6 122.5(5) . .
C18 C13 C6 120.3(5) . .
C13 C14 C15 122.2(5) . .
C16 C15 C14 119.7(6) . .
C17 C16 C15 119.3(6) . .
C16 C17 C18 120.9(6) . .
C17 C18 C13 120.8(5) . .
C24 C19 C20 116.9(5) . .
C24 C19 C6 122.9(5) . .
C20 C19 C6 120.1(5) . .
C21 C20 C19 121.7(5) . .
C22 C21 C20 119.4(6) . .
C21 C22 C23 121.0(6) . .
C22 C23 C24 119.5(6) . .
C19 C24 C23 121.5(6) . .
C28 O27 C28 60(3) . .
O29 O29 O29 60.000(6) 2_675 3_465
O29 O29 C30 65.6(8) 2_675 .
O29 O29 C30 65.6(8) 3_465 .
O29 C30 O29 48.9(15) 2_675 3_465
O29 C30 O29 48.9(15) 2_675 .
O29 C30 O29 48.9(15) 3_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.378(6) .
N1 C2 1.385(6) .
C2 C3 1.358(6) .
C2 C12 1.491(6) 2_675
C3 C4 1.402(7) .
C4 C5 1.357(6) .
C5 C6 1.512(6) .
C6 C8 1.523(6) .
C6 C19 1.540(6) .
C6 C13 1.553(6) .
N7 C11 1.367(6) .
N7 C8 1.372(6) .
C8 C9 1.368(6) .
C9 C10 1.409(6) .
C10 C11 1.376(6) .
C11 C12 1.498(7) .
C12 C2 1.491(6) 3_465
C12 C25 1.544(6) .
C12 C26 1.558(7) .
C13 C14 1.366(6) .
C13 C18 1.383(7) .
C14 C15 1.374(7) .
C15 C16 1.368(8) .
C16 C17 1.347(8) .
C17 C18 1.380(7) .
C19 C24 1.379(7) .
C19 C20 1.390(6) .
C20 C21 1.384(7) .
C21 C22 1.351(8) .
C22 C23 1.363(8) .
C23 C24 1.387(8) .
O27 C28 1.34(3) .
O27 C28 1.38(2) .
O29 O29 1.24(2) 2_675
O29 O29 1.24(2) 3_465
O29 C30 1.49(3) .
C30 O29 1.49(3) 2_675
C30 O29 1.49(3) 3_465
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O27 0.92(4) 2.09(5) 2.988(7) 166(4)
N7 H7 O29 0.87(5) 2.36(6) 3.22(4) 173(4)
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 -0.9(5) . .
C5 N1 C2 C12 179.8(4) . 2_675
N1 C2 C3 C4 0.4(5) . .
C12 C2 C3 C4 179.6(5) 2_675 .
C2 C3 C4 C5 0.2(6) . .
C3 C4 C5 N1 -0.7(5) . .
C3 C4 C5 C6 -179.0(5) . .
C2 N1 C5 C4 1.0(5) . .
C2 N1 C5 C6 179.5(4) . .
C4 C5 C6 C8 -136.0(5) . .
N1 C5 C6 C8 46.0(6) . .
C4 C5 C6 C19 103.4(6) . .
N1 C5 C6 C19 -74.6(5) . .
C4 C5 C6 C13 -15.5(7) . .
N1 C5 C6 C13 166.4(4) . .
C11 N7 C8 C9 0.1(5) . .
C11 N7 C8 C6 178.2(4) . .
C5 C6 C8 C9 -151.7(5) . .
C19 C6 C8 C9 -29.1(7) . .
C13 C6 C8 C9 91.0(6) . .
C5 C6 C8 N7 30.7(6) . .
C19 C6 C8 N7 153.3(4) . .
C13 C6 C8 N7 -86.6(5) . .
N7 C8 C9 C10 0.1(5) . .
C6 C8 C9 C10 -177.8(5) . .
C8 C9 C10 C11 -0.2(6) . .
C8 N7 C11 C10 -0.2(5) . .
C8 N7 C11 C12 176.4(4) . .
C9 C10 C11 N7 0.3(5) . .
C9 C10 C11 C12 -176.0(5) . .
N7 C11 C12 C2 59.7(6) . 3_465
C10 C11 C12 C2 -124.6(5) . 3_465
N7 C11 C12 C25 -61.4(6) . .
C10 C11 C12 C25 114.2(6) . .
N7 C11 C12 C26 178.9(4) . .
C10 C11 C12 C26 -5.4(7) . .
C5 C6 C13 C14 -86.5(5) . .
C8 C6 C13 C14 32.2(6) . .
C19 C6 C13 C14 152.4(4) . .
C5 C6 C13 C18 88.3(5) . .
C8 C6 C13 C18 -153.0(5) . .
C19 C6 C13 C18 -32.8(6) . .
C18 C13 C14 C15 1.6(7) . .
C6 C13 C14 C15 176.5(5) . .
C13 C14 C15 C16 -0.4(9) . .
C14 C15 C16 C17 -0.7(9) . .
C15 C16 C17 C18 0.6(10) . .
C16 C17 C18 C13 0.5(9) . .
C14 C13 C18 C17 -1.6(8) . .
C6 C13 C18 C17 -176.7(5) . .
C5 C6 C19 C24 5.8(6) . .
C8 C6 C19 C24 -114.8(5) . .
C13 C6 C19 C24 123.4(5) . .
C5 C6 C19 C20 -171.6(4) . .
C8 C6 C19 C20 67.8(5) . .
C13 C6 C19 C20 -54.0(5) . .
C24 C19 C20 C21 1.0(7) . .
C6 C19 C20 C21 178.6(4) . .
C19 C20 C21 C22 0.2(8) . .
C20 C21 C22 C23 -2.0(10) . .
C21 C22 C23 C24 2.6(11) . .
C20 C19 C24 C23 -0.4(8) . .
C6 C19 C24 C23 -177.9(5) . .
C22 C23 C24 C19 -1.3(10) . .
O29 O29 C30 O29 66.6(5) 3_465 2_675
O29 O29 C30 O29 -66.6(5) 2_675 3_465
