#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/34/7213423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7213423
loop_
_publ_author_name
'Pigge, F. Christopher'
'Ghasedi, Fatemeh'
'Zheng, Zhanmiao'
'Rath, Nigam P.'
'Nichols, Gary'
'Chickos, James S.'
_publ_section_title
;
 Structural characterization of crystalline inclusion complexes formed
 from 1,3,5-triaroylbenzene derivatives---a new family of inclusion hosts
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              2458
_journal_paper_doi               10.1039/b005702i
_journal_year                    2000
_chemical_formula_sum            'C28.5 H19.5 N4.5 O12'
_chemical_formula_weight         616.99
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.543(1)
_cell_angle_beta                 81.724(1)
_cell_angle_gamma                71.179(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7537(2)
_cell_length_b                   10.5838(2)
_cell_length_c                   14.6243(2)
_cell_measurement_reflns_used    8615
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.5
_cell_volume                     1408.47(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1999)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1999)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'long-fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33013
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9561
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                3656
_reflns_number_total             5727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005702isup1.cif
_cod_data_source_block           Compd13.1.5CH3NO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H19.50 N4.50 O12'
_cod_database_code               7213423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6250(2) 1.04599(17) 0.64351(11) 0.0479(5) Uani 1 1 d . . .
O2 O 0.6776(2) 0.68210(18) 0.43628(12) 0.0536(5) Uani 1 1 d . . .
O3 O 0.6774(2) 1.32038(18) 0.23402(12) 0.0530(5) Uani 1 1 d . . .
O4 O 0.8810(2) 1.6132(2) 0.59572(14) 0.0591(5) Uani 1 1 d . . .
O5 O 0.6868(3) 1.6656(2) 0.68933(18) 0.0826(8) Uani 1 1 d . . .
O6 O 1.1029(3) 0.3808(2) 0.05511(16) 0.0742(7) Uani 1 1 d . . .
O7 O 1.2235(3) 0.5204(3) 0.0447(2) 0.1063(10) Uani 1 1 d . . .
O8 O 0.2700(3) 1.1229(2) -0.06272(15) 0.0705(6) Uani 1 1 d . . .
O9 O 0.4077(3) 1.2203(3) -0.15163(14) 0.0842(8) Uani 1 1 d . . .
N1 N 0.7717(3) 1.5910(2) 0.63559(16) 0.0462(5) Uani 1 1 d . . .
N2 N 1.1245(3) 0.4778(3) 0.08005(19) 0.0647(7) Uani 1 1 d . . .
N3 N 0.3638(3) 1.1773(2) -0.07549(16) 0.0536(6) Uani 1 1 d . . .
C1 C 0.6581(3) 1.1140(2) 0.57566(16) 0.0349(5) Uani 1 1 d . . .
C2 C 0.6709(3) 1.0708(2) 0.48079(15) 0.0336(5) Uani 1 1 d . . .
C3 C 0.6997(3) 0.9355(2) 0.47142(16) 0.0362(5) Uani 1 1 d . . .
H3A H 0.7089 0.8741 0.5244 0.043 Uiso 1 1 calc R . .
C4 C 0.7149(3) 0.8902(2) 0.38447(16) 0.0354(5) Uani 1 1 d . . .
C5 C 0.6965(3) 0.9812(2) 0.30604(16) 0.0351(5) Uani 1 1 d . . .
H5A H 0.7083 0.9504 0.2470 0.042 Uiso 1 1 calc R . .
C6 C 0.6606(2) 1.1180(2) 0.31504(15) 0.0328(5) Uani 1 1 d . . .
C7 C 0.6508(3) 1.1615(2) 0.40237(16) 0.0344(5) Uani 1 1 d . . .
H7A H 0.6303 1.2533 0.4083 0.041 Uiso 1 1 calc R . .
C8 C 0.6863(3) 1.2419(2) 0.58738(15) 0.0340(5) Uani 1 1 d . . .
C9 C 0.7948(3) 1.2827(2) 0.53142(16) 0.0370(5) Uani 1 1 d . . .
H9A H 0.8488 1.2322 0.4825 0.044 Uiso 1 1 calc R . .
C10 C 0.8239(3) 1.3970(2) 0.54721(17) 0.0384(6) Uani 1 1 d . . .
H10A H 0.8983 1.4244 0.5104 0.046 Uiso 1 1 calc R . .
C11 C 0.7408(3) 1.4696(2) 0.61837(16) 0.0359(5) Uani 1 1 d . . .
C12 C 0.6321(3) 1.4323(2) 0.67533(17) 0.0416(6) Uani 1 1 d . . .
H12A H 0.5766 1.4845 0.7231 0.050 Uiso 1 1 calc R . .
C13 C 0.6075(3) 1.3163(2) 0.66003(16) 0.0399(6) Uani 1 1 d . . .
H13A H 0.5365 1.2870 0.6992 0.048 Uiso 1 1 calc R . .
C14 C 0.7412(3) 0.7433(2) 0.37784(17) 0.0390(6) Uani 1 1 d . . .
C15 C 0.8412(3) 0.6764(2) 0.29974(17) 0.0374(6) Uani 1 1 d . . .
C16 C 0.8175(3) 0.5675(2) 0.26688(18) 0.0427(6) Uani 1 1 d . . .
H16A H 0.7394 0.5372 0.2948 0.051 Uiso 1 1 calc R . .
C17 C 0.9077(3) 0.5046(2) 0.19398(19) 0.0465(6) Uani 1 1 d . . .
H17A H 0.8899 0.4339 0.1700 0.056 Uiso 1 1 calc R . .
C18 C 1.0250(3) 0.5474(3) 0.15685(19) 0.0470(6) Uani 1 1 d . . .
C19 C 1.0535(3) 0.6523(3) 0.1888(2) 0.0520(7) Uani 1 1 d . . .
H19A H 1.1351 0.6787 0.1629 0.062 Uiso 1 1 calc R . .
C20 C 0.9590(3) 0.7177(3) 0.26003(19) 0.0450(6) Uani 1 1 d . . .
H20A H 0.9750 0.7911 0.2817 0.054 Uiso 1 1 calc R . .
C21 C 0.6388(3) 1.2217(2) 0.23383(16) 0.0356(5) Uani 1 1 d . . .
C22 C 0.5675(3) 1.2058(2) 0.15415(15) 0.0351(5) Uani 1 1 d . . .
C23 C 0.4710(3) 1.1317(2) 0.16382(16) 0.0355(5) Uani 1 1 d . . .
H23A H 0.4520 1.0864 0.2215 0.043 Uiso 1 1 calc R . .
C24 C 0.4025(3) 1.1241(2) 0.08898(16) 0.0394(6) Uani 1 1 d . . .
H24A H 0.3359 1.0753 0.0954 0.047 Uiso 1 1 calc R . .
C25 C 0.4342(3) 1.1896(3) 0.00489(17) 0.0426(6) Uani 1 1 d . . .
C26 C 0.5277(3) 1.2640(3) -0.00693(17) 0.0518(7) Uani 1 1 d . . .
H26A H 0.5470 1.3078 -0.0652 0.062 Uiso 1 1 calc R . .
C27 C 0.5933(3) 1.2737(3) 0.06835(18) 0.0485(7) Uani 1 1 d . . .
H27A H 0.6559 1.3264 0.0617 0.058 Uiso 1 1 calc R . .
O1S O -0.0228(3) 1.0057(3) -0.3579(2) 0.1143(12) Uani 1 1 d D . .
O2S O -0.1367(6) 1.0394(4) -0.2230(3) 0.1588(18) Uani 1 1 d D . .
N1S N -0.0727(4) 0.9652(3) -0.2856(3) 0.0856(10) Uani 1 1 d D . .
C1S C -0.0675(4) 0.8259(3) -0.2684(3) 0.0812(11) Uani 1 1 d D . .
H1S1 H -0.1129 0.8103 -0.2062 0.122 Uiso 1 1 calc R . .
H1S2 H 0.0332 0.7691 -0.2741 0.122 Uiso 1 1 calc R . .
H1S3 H -0.1193 0.8049 -0.3132 0.122 Uiso 1 1 calc R . .
O3S O 0.0905(7) 0.9512(8) -0.1227(5) 0.131(2) Uani 0.50 1 d PD A -1
O4S O 0.0798(15) 0.8461(17) 0.0077(15) 0.450(18) Uani 0.50 1 d PD A -1
N2S N 0.0371(17) 0.943(2) -0.0437(9) 0.231(18) Uani 0.50 1 d PD A -1
C2S C -0.0504(16) 1.0584(11) 0.0048(18) 0.121(6) Uani 0.50 1 d PD A -1
H2S1 H -0.0830 1.1350 -0.0399 0.182 Uiso 0.50 1 calc PR A -1
H2S2 H 0.0075 1.0783 0.0463 0.182 Uiso 0.50 1 calc PR A -1
H2S3 H -0.1344 1.0391 0.0403 0.182 Uiso 0.50 1 calc PR A -1
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
O4 N1 O5 122.5(2)
O4 N1 C11 118.9(2)
O5 N1 C11 118.6(2)
O7 N2 O6 123.3(3)
O7 N2 C18 118.3(3)
O6 N2 C18 118.4(3)
O8 N3 O9 123.9(2)
O8 N3 C25 119.0(2)
O9 N3 C25 117.1(3)
O1 C1 C2 120.4(2)
O1 C1 C8 119.8(2)
C2 C1 C8 119.80(19)
C3 C2 C7 119.2(2)
C3 C2 C1 118.5(2)
C7 C2 C1 122.4(2)
C4 C3 C2 120.6(2)
C3 C4 C5 120.0(2)
C3 C4 C14 118.8(2)
C5 C4 C14 121.1(2)
C4 C5 C6 119.9(2)
C7 C6 C5 119.3(2)
C7 C6 C21 117.7(2)
C5 C6 C21 122.9(2)
C2 C7 C6 120.9(2)
C9 C8 C13 119.6(2)
C9 C8 C1 121.7(2)
C13 C8 C1 118.6(2)
C10 C9 C8 120.4(2)
C11 C10 C9 118.1(2)
C10 C11 C12 123.1(2)
C10 C11 N1 118.3(2)
C12 C11 N1 118.6(2)
C13 C12 C11 117.9(2)
C12 C13 C8 120.9(2)
O2 C14 C15 121.4(2)
O2 C14 C4 119.2(2)
C15 C14 C4 119.4(2)
C20 C15 C16 119.4(2)
C20 C15 C14 121.3(2)
C16 C15 C14 119.2(2)
C17 C16 C15 120.4(2)
C16 C17 C18 118.6(2)
C17 C18 C19 122.6(3)
C17 C18 N2 118.8(3)
C19 C18 N2 118.7(3)
C18 C19 C20 118.3(2)
C19 C20 C15 120.7(2)
O3 C21 C22 120.2(2)
O3 C21 C6 119.5(2)
C22 C21 C6 120.26(19)
C23 C22 C27 119.1(2)
C23 C22 C21 122.3(2)
C27 C22 C21 118.5(2)
C24 C23 C22 120.4(2)
C25 C24 C23 118.5(2)
C26 C25 C24 122.6(2)
C26 C25 N3 119.4(2)
C24 C25 N3 118.0(2)
C25 C26 C27 118.7(2)
C26 C27 C22 120.6(2)
O1S N1S O2S 122.6(4)
O1S N1S C1S 120.5(4)
O2S N1S C1S 116.9(4)
O4S N2S O3S 122(2)
O4S N2S C2S 112.4(18)
O3S N2S C2S 123.3(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.216(3)
O2 C14 1.224(3)
O3 C21 1.219(3)
O4 N1 1.215(3)
O5 N1 1.216(3)
O6 N2 1.221(3)
O7 N2 1.216(3)
O8 N3 1.211(3)
O9 N3 1.220(3)
N1 C11 1.470(3)
N2 C18 1.479(4)
N3 C25 1.483(3)
C1 C2 1.492(3)
C1 C8 1.501(3)
C2 C3 1.389(3)
C2 C7 1.390(3)
C3 C4 1.388(3)
C4 C5 1.391(3)
C4 C14 1.506(3)
C5 C6 1.395(3)
C6 C7 1.393(3)
C6 C21 1.498(3)
C8 C9 1.389(3)
C8 C13 1.390(3)
C9 C10 1.383(3)
C10 C11 1.376(3)
C11 C12 1.380(3)
C12 C13 1.375(3)
C14 C15 1.483(4)
C15 C20 1.384(3)
C15 C16 1.401(3)
C16 C17 1.375(4)
C17 C18 1.378(4)
C18 C19 1.378(4)
C19 C20 1.383(4)
C21 C22 1.493(3)
C22 C23 1.389(3)
C22 C27 1.395(3)
C23 C24 1.385(3)
C24 C25 1.377(3)
C25 C26 1.365(4)
C26 C27 1.381(4)
O1S N1S 1.187(4)
O2S N1S 1.245(5)
N1S C1S 1.449(4)
O3S N2S 1.201(13)
O4S N2S 1.185(15)
N2S C2S 1.449(15)
