#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102564.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_7102564
loop_
_publ_author_name
'Ma, Bao-Qing'
'Coppens, Philip'
_publ_section_title
;
 Symmetry induced supramolecular assembly of a resorcinarene trimeric
 molecular box.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              932
_journal_page_last               933
_journal_paper_doi               10.1039/b315091g
_journal_year                    2004
_chemical_formula_sum            'C168 H172 N12 O26'
_chemical_formula_weight         2775.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   22.9483(11)
_cell_length_b                   22.9483(11)
_cell_length_c                   16.1980(12)
_cell_measurement_temperature    90(1)
_cell_volume                     7387.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.515
_diffrn_measured_fraction_theta_max 0.515
_diffrn_measurement_device_type  'SMART CCD 1000'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54639
_diffrn_reflns_theta_full        31.04
_diffrn_reflns_theta_max         31.04
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0146(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.181
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1204P)²+0.8922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                2620
_reflns_number_total             4195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315091g.txt
_cod_data_source_block           p63m_a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(3)/m
_cod_database_code               7102564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
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
N1 N 0.30093(4) 0.40958(4) 0.37413(6) 0.0265(3) Uani 1 1 d .
N2 N 0.38830(4) 0.65857(4) 0.35975(5) 0.0198(3) Uani 1 1 d .
O1 O 0.28717(4) 0.28761(3) 0.39830(5) 0.0297(3) Uani 1 1 d .
O2 O 0.41035(4) 0.29561(3) 0.43204(5) 0.0291(3) Uani 1 1 d .
O3 O 0.55433(3) 0.20498(4) 0.43568(5) 0.0297(3) Uani 1 1 d .
O4 O 0.57919(4) 0.08816(5) 0.39897(5) 0.0592(4) Uani 1 1 d .
O5 O 0.3333 0.6667 0.54133(8) 0.0340(4) Uani 1 3 d S
C1 C 0.28306(7) 0.28667(7) 0.2500 0.0238(5) Uani 1 2 d S
C2 C 0.28393(5) 0.25689(5) 0.32414(7) 0.0236(4) Uani 1 1 d .
C3 C 0.28463(5) 0.19658(5) 0.32570(7) 0.0235(4) Uani 1 1 d .
C4 C 0.28520(7) 0.16805(7) 0.2500 0.0248(5) Uani 1 2 d S
C5 C 0.28947(5) 0.16537(5) 0.40695(7) 0.0269(4) Uani 1 1 d .
C6 C 0.23228(6) 0.09343(6) 0.41733(8) 0.0379(4) Uani 1 1 d .
C7 C 0.16385(7) 0.08954(7) 0.42120(11) 0.0592(6) Uani 1 1 d .
C8 C 0.35962(5) 0.17476(5) 0.41551(6) 0.0219(3) Uani 1 1 d .
C9 C 0.41553(5) 0.23827(5) 0.42642(6) 0.0223(3) Uani 1 1 d .
C10 C 0.47961(5) 0.24777(5) 0.43239(6) 0.0237(4) Uani 1 1 d .
C11 C 0.49012(5) 0.19371(5) 0.42710(6) 0.0228(4) Uani 1 1 d .
C12 C 0.43601(5) 0.12869(5) 0.41484(6) 0.0212(3) Uani 1 1 d .
C13 C 0.37242(5) 0.12151(5) 0.40993(6) 0.0213(4) Uani 1 1 d .
C14 C 0.44879(5) 0.07019(5) 0.40597(6) 0.0217(3) Uani 1 1 d .
C15 C 0.38609(5) 0.00140(5) 0.41264(7) 0.0259(4) Uani 1 1 d .
C16 C 0.40063(6) -0.05602(6) 0.40522(7) 0.0312(4) Uani 1 1 d .
C17 C 0.48637(5) 0.07652(5) 0.32514(6) 0.0200(3) Uani 1 1 d .
C18 C 0.45644(7) 0.07428(7) 0.2500 0.0184(5) Uani 1 2 d S
C19 C 0.54972(5) 0.08362(6) 0.32359(7) 0.0272(4) Uani 1 1 d .
C20 C 0.58215(7) 0.08723(8) 0.2500 0.0276(6) Uani 1 2 d S
C21 C 0.36168(5) 0.46462(6) 0.37236(7) 0.0308(4) Uani 1 1 d .
C22 C 0.37159(5) 0.52887(5) 0.36650(7) 0.0263(4) Uani 1 1 d .
C23 C 0.31627(5) 0.53789(5) 0.36255(6) 0.0201(3) Uani 1 1 d .
C24 C 0.25291(5) 0.48085(5) 0.36316(7) 0.0258(4) Uani 1 1 d .
C25 C 0.24812(6) 0.41859(5) 0.36936(7) 0.0303(4) Uani 1 1 d .
C26 C 0.32551(5) 0.60646(5) 0.36021(6) 0.0171(3) Uani 1 1 d .
C27 C 0.09397(11) -0.11136(12) 0.2500 0.0721(10) Uani 1 2 d S
C28 C 0.12648(8) -0.09944(8) 0.32433(11) 0.0654(6) Uani 1 1 d .
C29 C 0.19651(8) -0.07334(7) 0.32387(11) 0.0598(6) Uani 1 1 d .
C30 C 0.22987(10) -0.06119(11) 0.2500 0.0591(9) Uani 1 2 d S
C31 C 0.38621(8) 0.73244(8) 0.7500 0.0315(6) Uani 1 2 d S
C32 C 0.39843(8) 0.67919(9) 0.7500 0.0320(6) Uani 1 2 d S
H18A H 0.4106(5) 0.0680(5) 0.2500 0.000(3) Uiso 1 2 d S
H4A H 0.2868(7) 0.1259(7) 0.2500 0.025(4) Uiso 1 2 d S
H5A H 0.2741(4) 0.1838(4) 0.4597(6) 0.016(3) Uiso 1 1 d .
H15B H 0.3545(5) -0.0044(5) 0.3703(6) 0.026(3) Uiso 1 1 d .
H15A H 0.3634(5) -0.0020(5) 0.4647(7) 0.031(3) Uiso 1 1 d .
H1A H 0.2861(6) 0.3295(6) 0.2500 0.015(4) Uiso 1 2 d S
H14A H 0.4780(5) 0.0706(5) 0.4489(6) 0.026(3) Uiso 1 1 d .
H7C H 0.1513(7) 0.1085(8) 0.3561(10) 0.096(6) Uiso 1 1 d .
H6A H 0.2399(6) 0.0724(6) 0.4777(8) 0.055(4) Uiso 1 1 d .
H16C H 0.4351(5) -0.0479(5) 0.4478(7) 0.041(4) Uiso 1 1 d .
H16B H 0.4185(5) -0.0551(5) 0.3491(7) 0.031(3) Uiso 1 1 d .
H13A H 0.3351(5) 0.0763(5) 0.4030(6) 0.029(3) Uiso 1 1 d .
H7B H 0.1147(10) 0.0298(9) 0.4159(13) 0.126(8) Uiso 1 1 d .
H20A H 0.6284(7) 0.0964(7) 0.2500 0.027(4) Uiso 1 2 d S
H21A H 0.3987(5) 0.4539(5) 0.3756(7) 0.033(3) Uiso 1 1 d .
H16A H 0.3578(5) -0.1003(5) 0.4131(7) 0.025(3) Uiso 1 1 d .
H7A H 0.1716(6) 0.1223(6) 0.4743(8) 0.059(4) Uiso 1 1 d .
H10A H 0.5160(4) 0.2891(4) 0.4396(5) 0.009(2) Uiso 1 1 d .
H22A H 0.4165(5) 0.5686(5) 0.3647(7) 0.040(3) Uiso 1 1 d .
H25A H 0.2022(5) 0.3764(5) 0.3721(7) 0.035(3) Uiso 1 1 d .
H6B H 0.2384(6) 0.0619(6) 0.3681(8) 0.057(4) Uiso 1 1 d .
H24A H 0.2126(5) 0.4881(6) 0.3590(8) 0.044(4) Uiso 1 1 d .
H30A H 0.2814(9) -0.0402(9) 0.2500 0.064(6) Uiso 1 2 d S
H29A H 0.2220(6) -0.0649(6) 0.3818(8) 0.050(4) Uiso 1 1 d .
H28A H 0.1010(7) -0.1138(7) 0.3852(9) 0.080(5) Uiso 1 1 d .
H27A H 0.0425(12) -0.1261(12) 0.2500 0.112(9) Uiso 1 2 d S
H32A H 0.4420(8) 0.6851(8) 0.7500 0.036(5) Uiso 1 2 d S
H2 H 0.3737(6) 0.2871(5) 0.4274(7) 0.038(4) Uiso 1 1 d .
H1 H 0.2890(7) 0.3356(7) 0.3900(9) 0.075(5) Uiso 1 1 d .
H4 H 0.6347(7) 0.1031(8) 0.4005(11) 0.092(6) Uiso 1 1 d .
H31A H 0.4198(8) 0.7789(8) 0.7500 0.046(5) Uiso 1 2 d S
H5 H 0.2955(9) 0.6685(11) 0.5636(14) 0.078(8) Uiso 0.67 1 d P
H3 H 0.5601(9) 0.1808(9) 0.4246(12) 0.113(7) Uiso 1 1 d .
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
C25 N1 C21 117.00(11) . .
C26 N2 C26 115.34(11) 2_665 .
C2 C1 C2 119.97(17) 10_556 .
O1 C2 C1 120.92(12) . .
O1 C2 C3 117.97(10) . .
C1 C2 C3 121.05(11) . .
C2 C3 C4 117.30(11) . .
C2 C3 C5 121.40(10) . .
C4 C3 C5 121.17(12) . .
C3 C4 C3 123.31(17) . 10_556
C6 C5 C8 114.96(11) . .
C6 C5 C3 112.25(9) . .
C8 C5 C3 109.39(9) . .
C5 C6 C7 111.82(12) . .
C9 C8 C13 116.00(11) . .
C9 C8 C5 121.15(12) . .
C13 C8 C5 122.81(8) . .
C10 C9 O2 115.96(8) . .
C10 C9 C8 121.83(12) . .
O2 C9 C8 122.20(11) . .
C9 C10 C11 120.39(9) . .
O3 C11 C10 118.63(8) . .
O3 C11 C12 120.88(12) . .
C10 C11 C12 120.48(11) . .
C13 C12 C11 117.08(12) . .
C13 C12 C14 123.16(8) . .
C11 C12 C14 119.75(11) . .
C12 C13 C8 124.21(9) . .
C15 C14 C12 114.29(10) . .
C15 C14 C17 110.80(9) . .
C12 C14 C17 110.19(9) . .
C16 C15 C14 113.07(10) . .
C19 C17 C18 117.50(11) . .
C19 C17 C14 122.40(10) . .
C18 C17 C14 120.09(11) . .
C17 C18 C17 122.87(15) 10_556 .
O4 C19 C17 116.25(10) . .
O4 C19 C20 122.04(12) . .
C17 C19 C20 121.69(11) . .
C19 C20 C19 118.70(16) . 10_556
N1 C21 C22 123.36(12) . .
C21 C22 C23 119.30(9) . .
C22 C23 C24 117.70(11) . .
C22 C23 C26 120.34(8) . .
C24 C23 C26 121.93(11) . .
C25 C24 C23 118.72(12) . .
N1 C25 C24 123.91(9) . .
N2 C26 N2 124.65(11) 3_565 .
N2 C26 C23 117.36(8) 3_565 .
N2 C26 C23 117.99(10) . .
C28 C27 C28 123.0(2) 10_556 .
C27 C28 C29 118.19(17) . .
C30 C29 C28 119.59(16) . .
C29 C30 C29 121.4(2) . 10_556
C32 C31 C32 119.11(17) 2_665 .
C31 C32 C31 120.89(17) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C25 1.3298(18) .
N1 C21 1.3336(12) .
N2 C26 1.3317(15) 2_665
N2 C26 1.3354(11) .
O1 C2 1.3761(13) .
O2 C9 1.3822(16) .
O3 C11 1.3699(15) .
O4 C19 1.3742(14) .
C1 C2 1.3868(14) 10_556
C1 C2 1.3868(14) .
C2 C3 1.3922(19) .
C3 C4 1.3932(14) .
C3 C5 1.5286(17) .
C4 C3 1.3932(14) 10_556
C5 C6 1.5198(14) .
C5 C8 1.5198(18) .
C6 C7 1.529(2) .
C8 C9 1.3898(12) .
C8 C13 1.3952(19) .
C9 C10 1.3780(18) .
C10 C11 1.3797(19) .
C11 C12 1.3982(13) .
C12 C13 1.3867(17) .
C12 C14 1.5176(19) .
C14 C15 1.5175(13) .
C14 C17 1.5341(15) .
C15 C16 1.517(2) .
C17 C19 1.3798(18) .
C17 C18 1.3859(13) .
C18 C17 1.3859(13) 10_556
C19 C20 1.3856(14) .
C20 C19 1.3856(14) 10_556
C21 C22 1.3783(18) .
C22 C23 1.3861(18) .
C23 C24 1.3873(12) .
C23 C26 1.4795(16) .
C24 C25 1.3808(18) .
C26 N2 1.3317(15) 3_565
C27 C28 1.370(2) 10_556
C27 C28 1.370(2) .
C28 C29 1.407(2) .
C29 C30 1.372(2) .
C30 C29 1.372(2) 10_556
C31 C32 1.375(2) 2_665
C31 C32 1.384(3) .
C32 C31 1.375(2) 3_565
