#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2001834
loop_
_publ_author_name
'Adam, D.'
'McCabe, P. H.'
'Sim, G. A.'
'Bouchemma, A.'
_publ_contact_author
;
  David Adam
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  Scotland
;
_publ_section_title
;
 A twist-boat 1,3,5-triaryl-1,3,5-triazacyclohexane: X-ray analysis of
 the inclusion compound formed between
 1,3,5-tris(<i>p</i>-nitrophenyl)-1,3,5-triazacyclohexane and pyridine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              837
_journal_page_last               841
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H18 N6 O6.C5 H5 N '
_chemical_formula_sum            'C26 H23 N7 O6'
_chemical_formula_weight         529.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2xn'
_symmetry_space_group_name_H-M   'P 21/n 1 1'
_atom_type_scat_source
'International Tables Vol. IV Tables 2.2B and 2.3.1'
_cell_angle_alpha                90
_cell_angle_beta                 93.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.848(3)
_cell_length_b                   10.636(3)
_cell_length_c                   23.216(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      10.7
_cell_volume                     2428.1(11)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius)'
_computing_data_collection       'CAD-4 (Enraf-Nonius)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics
'ORTEP (Johnson, 1965; Mallinson & Muir, 1985)'
_computing_publication_material  'GX (Mallinson & Muir, 1985)'
_computing_structure_refinement  'GX (Mallinson & Muir, 1985)'
_computing_structure_solution    'GX (Mallinson & Muir, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5022
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         3026
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma w = 1/[\s^2^(F)]'
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          3026
_reflns_number_total             4432
_reflns_observed_criterion       >2.5\s(I)
_[local]_cod_data_source_file    mu1035.cif
_[local]_cod_data_source_block   default
_[local]_cod_cif_authors_sg_H-M  P21/n
_cod_original_cell_volume        2482(2)
_cod_database_code               2001834
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N(1) 0.0460(10) 0.0440(10) 0.0350(10) -0.0080(10) 0.0030(10) 0.0010(10)
C(2) 0.0520(10) 0.0540(10) 0.0380(10) -0.0140(10) 0.0020(10) 0.0030(10)
N(3) 0.0375(9) 0.0427(9) 0.0383(9) -0.0063(8) 0.0021(7) -0.0018(7)
C(4) 0.0380(10) 0.0430(10) 0.0430(10) -0.0030(10) 0.0020(10) -0.0070(10)
N(5) 0.0430(10) 0.0390(10) 0.0390(10) 0.0050(10) 0.0000(10) -0.05050(10)
C(6) 0.0440(10) 0.0410(10) 0.0380(10) 0.0030(10) 0.0010(10) 0.0030(10)
C(7) 0.0380(10) 0.0370(10) 0.0450(10) 0.0020(10) 0.0000(10) 0.0010(10)
C(8) 0.0500(10) 0.0480(10) 0.0430(10) -0.0020(10) 0.0000(10) -0.0030(10)
C(9) 0.0460(10) 0.0470(10) 0.0610(10) -0.0040(10) 0.0020(10) -0.0090(10)
C(10) 0.0400(10) 0.0370(10) 0.0620(10) -0.0010(10) 0.0090(10) 0.0000(10)
C(11) 0.0490(10) 0.0460(10) 0.0470(10) -0.0010(10) 0.0040(10) 0.0080(10)
C(12) 0.0460(10) 0.0470(10) 0.0440(10) -0.0060(10) -0.0040(10) 0.0030(10)
C(13) 0.0400(10) 0.0350(10) 0.0380(10) -0.0020(10) 0.0040(10) -0.0040(10)
C(14) 0.0400(10) 0.0610(10) 0.0440(10) -0.0050(10) -0.0050(10) 0.0090(10)
C(15) 0.0500(10) 0.075(2) 0.0440(10) -0.0070(10) 0.0070(10) 0.0150(10)
C(16) 0.0390(10) 0.0530(10) 0.0480(10) -0.0060(10) -0.0090(10) 0.0010(10)
C(17) 0.0380(10) 0.0480(10) 0.0460(10) -0.0020(10) -0.0030(10) -0.0030(10)
C(18) 0.0470(10) 0.0480(10) 0.0320(10) -0.0060(10) 0.0000(10) 0.0000(10)
C(19) 0.0350(10) 0.0350(10) 0.0390(10) -0.0050(10) -0.0030(10) -0.0010(10)
C(20) 0.0400(10) 0.0440(10) 0.0430(10) 0.0080(10) 0.0020(10) -0.0010(10)
C(21) 0.0470(10) 0.0450(10) 0.0400(10) 0.0060(10) 0.0080(10) -0.0060(10)
C(22) 0.0410(10) 0.0410(10) 0.0350(10) -0.0010(10) 0.0010(10) 0.0010(10)
C(23) 0.0390(10) 0.0360(10) 0.0480(10) 0.0030(10) 0.0030(10) 0.0010(10)
C(24) 0.0390(10) 0.0370(10) 0.0420(10) 0.0040(10) 0.0060(10) -0.0060(10)
N(25) 0.0470(10) 0.0420(10) 0.0790(10) -0.0040(10) 0.0120(10) -0.0050(10)
N(26) 0.0460(10) 0.0960(10) 0.0620(10) -0.0140(10) 0.0090(10) 0.0110(10)
N(27) 0.0510(10) 0.0500(10) 0.0420(10) 0.0000(10) 0.0020(10) 0.0020(10)
O(28) 0.0770(10) 0.0740(10) 0.0820(10) -0.0220(10) 0.0250(10) 0.0070(10)
O(29) 0.0600(10) 0.0680(10) 0.0970(10) -0.0230(10) 0.0070(10) -0.0160(10)
O(30) 0.0391(9) 0.0943(13) 0.0822(11) -0.0096(9) 0.0051(9) 0.0036(10)
O(31) 0.0710(10) 0.310(4) 0.107(2) -0.063(2) 0.0000(10) 0.113(2)
O(32) 0.0880(10) 0.0690(10) 0.0420(10) 0.0150(10) -0.0040(10) -0.0130(10)
O(33) 0.0750(10) 0.0790(10) 0.0530(10) 0.0270(10) -0.0140(10) 0.0020(10)
N(A) 0.064(2) 0.082(2) 0.085(2) -0.0110(10) 0.0120(10) 0.0040(10)
C(B) 0.081(2) 0.095(2) 0.077(2) -0.031(2) 0.010(2) 0.011(2)
C(C) 0.77(2) 0.124(3) 0.082(2) -0.025(2) -0.007(2) 0.017(2)
C(D) 0.058(2) 0.155(4) 0.068(2) -0.030(3) 0.000(2) 0.014(2)
C(E) 0.106(3) 0.111(3) 0.072(2) 0.023(3) 0.000(2) -0.003(2)
C(F) 0.076(2) 0.084(2) 0.085(2) -0.020(2) 0.007(2) -0.009(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
C(B) 0.7298(3) 0.6327(3) -0.20660(10) 0.084 1.0
C(C) 0.8632(4) 0.6530(5) -0.20850(10) 0.094 1.0
C(D) 0.9488(4) 0.5566(5) -0.20590(10) 0.094 1.0
C(E) 0.8995(4) 0.4361(5) -0.19980(10) 0.096 1.0
C(F) 0.7554(3) 0.4250(4) -0.19650(10) 0.082 1.0
C(2) 0.5517(3) 0.2624(2) 0.00930(10) 0.048 1.0
C(4) 0.6753(2) 0.1511(2) 0.08470(10) 0.041 1.0
C(6) 0.5688(2) 0.3516(2) 0.10550(10) 0.041 1.0
C(7) 0.69209(19) 0.45359(17) 0.02885(8) 0.040 1.0
C(8) 0.7782(2) 0.5180(2) 0.06860(10) 0.047 1.0
C(9) 0.8740(2) 0.6014(2) 0.05100(10) 0.052 1.0
C(10) 0.8858(2) 0.6215(2) -0.00720(10) 0.046 1.0
C(11) 0.8024(2) 0.5608(2) -0.04760(10) 0.047 1.0
C(12) 0.7060(2) 0.4780(2) -0.03020(10) 0.046 1.0
C(13) 0.43543(19) 0.09717(17) 0.06383(8) 0.038 1.0
C(14) 0.4279(2) 0.0449(2) 0.11880(10) 0.048 1.0
C(15) 0.3086(2) -0.0072(2) 0.13560(10) 0.056 1.0
C(16) 0.1959(2) -0.0070(2) 0.09860(10) 0.047 1.0
C(17) 0.2003(2) 0.0420(2) 0.04370(10) 0.044 1.0
C(18) 0.3194(2) 0.0931(2) 0.02680(10) 0.043 1.0
C(19) 0.70872(19) 0.24436(17) 0.18352(7) 0.036 1.0
C(20) 0.6583(2) 0.3224(2) 0.22650(10) 0.042 1.0
C(21) 0.7149(2) 0.3201(2) 0.28160(10) 0.044 1.0
C(22) 0.82145(19) 0.23869(17) 0.29580(7) 0.039 1.0
C(23) 0.8705(2) 0.1576(2) 0.25510(10) 0.041 1.0
C(24) 0.81494(19) 0.16042(18) 0.19952(8) 0.039 1.0
N(A) 0.6745(2) 0.5217(3) -0.20040(10) 0.077 1.0
N(1) 0.59323(17) 0.37087(15) 0.04541(6) 0.042 1.0
N(3) 0.55628(16) 0.14974(14) 0.04571(6) 0.040 1.0
N(5) 0.65739(17) 0.24993(14) 0.12818(6) 0.040 1.0
N(25) 0.99102(19) 0.70584(17) -0.02646(9) 0.056 1.0
N(26) 0.0682(2) -0.0553(2) 0.11790(10) 0.068 1.0
N(27) 0.88302(18) 0.24072(16) 0.35350(7) 0.048 1.0
O(28) 0.99965(19) 0.72266(16) -0.07837(8) 0.077 1.0
O(29) 1.06732(18) 0.75546(16) 0.01005(8) 0.075 1.0
O(30) -0.03641(17) -0.03841(17) 0.08927(7) 0.072 1.0
O(31) 0.0705(2) -0.1111(3) 0.16340(10) 0.163 1.0
O(32) 0.84281(18) 0.31861(15) 0.38795(6) 0.066 1.0
O(33) 0.97351(18) 0.16439(16) 0.36663(6) 0.069 1.0
H(B) 0.647(5) 0.717(4) -0.210(2) 0.050 .
H(C) 0.906(5) 0.745(4) -0.208(2) 0.050 .
H(D) 1.033(4) 0.558(4) -0.203(2) 0.050 .
H(E) 0.913(3) 0.361(2) -0.1950(10) 0.050 .
H(F) 0.717(3) 0.356(3) -0.1930(10) 0.050 .
H(2A) 0.611(2) 0.249(2) -0.0210(10) 0.050 .
H(2B) 0.462(2) 0.278(2) -0.0050(10) 0.050 .
H(4A) 0.6866(18) 0.0720(18) 0.1037(7) 0.050 .
H(4B) 0.755(2) 0.170(2) 0.0620(10) 0.050 .
H(6A) 0.5861(19) 0.4308(18) 0.1282(8) 0.050 .
H(6B) 0.471(2) 0.330(2) 0.1090(10) 0.050 .
H(8) 0.7758(19) 0.4992(16) 0.1082(9) 0.050 .
H(9) 0.932(2) 0.643(2) 0.0790(10) 0.050 .
H(11) 0.814(2) 0.572(2) -0.0880(10) 0.050 .
H(12) 0.649(2) 0.437(2) -0.0590(10) 0.050 .
H(14) 0.501(2) 0.046(2) 0.1460(10) 0.050 .
H(15) 0.300(2) -0.037(2) 0.1730(10) 0.050 .
H(17) 0.123(2) 0.035(2) 0.0190(10) 0.050 .
H(18) 0.322(2) 0.121(2) -0.0100(10) 0.050 .
H(20) 0.583(2) 0.375(2) 0.2160(10) 0.050 .
H(21) 0.6772(19) 0.3724(16) 0.3104(8) 0.050 .
H(23) 0.945(2) 0.098(2) 0.2640(10) 0.050 .
H(24) 0.8514(18) 0.1065(16) 0.1721(7) 0.050 .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(C) C(B) N(A) 124.3(4) yes
C(B) C(C) C(D) 119.9(5) yes
C(C) C(D) C(E) 119.7(4) yes
C(D) C(E) C(F) 116.0(4) yes
C(E) C(F) N(A) 122.5(4) yes
N(1) C(2) N(3) 108.3(2) yes
N(3) C(4) N(5) 108.3(2) yes
N(1) C(6) N(5) 108.9(2) yes
C(8) C(7) C(12) 117.6(2) yes
C(8) C(7) N(1) 122.6(2) yes
C(12) C(7) N(1) 119.7(2) yes
C(7) C(8) C(9) 121.5(3) yes
C(8) C(9) C(10) 119.2(3) yes
C(9) C(10) C(11) 121.2(2) yes
C(9) C(10) N(25) 119.6(2) yes
C(11) C(10) N(25) 119.2(2) yes
C(10) C(11) C(12) 119.8(3) yes
C(7) C(12) C(11) 120.8(2) yes
C(14) C(13) C(18) 118.0(2) yes
C(14) C(13) N(3) 121.4(2) yes
C(18) C(13) N(3) 120.6(2) yes
C(13) C(14) C(15) 120.5(2) yes
C(14) C(15) C(16) 119.8(3) yes
C(15) C(16) C(17) 121.1(3) yes
C(15) C(16) N(26) 119.5(2) yes
C(17) C(16) N(26) 119.4(2) yes
C(16) C(17) C(18) 119.0(2) yes
C(13) C(18) C(17) 121.5(2) yes
C(20) C(19) C(24) 118.1(2) yes
C(20) C(19) N(5) 121.2(2) yes
C(24) C(19) N(5) 120.7(2) yes
C(19) C(20) C(21) 120.7(2) yes
C(20) C(21) C(22) 119.9(2) yes
C(21) C(22) C(23) 121.0(2) yes
C(21) C(22) N(27) 119.1(2) yes
C(23) C(22) N(27) 119.9(2) yes
C(22) C(23) C(24) 119.4(2) yes
C(19) C(24) C(23) 120.9(2) yes
C(B) N(A) C(F) 117.6(3) yes
C(2) N(1) C(6) 112.5(2) yes
C(2) N(1) C(7) 121.3(2) yes
C(6) N(1) C(7) 121.1(2) yes
C(2) N(3) C(4) 110.6(2) yes
C(2) N(3) C(13) 120.0(2) yes
C(4) N(3) C(13) 119.4(2) yes
C(4) N(5) C(6) 111.7(2) yes
C(4) N(5) C(19) 124.4(2) yes
C(6) N(5) C(19) 123.8(2) yes
C(10) N(25) O(28) 118.6(2) yes
C(10) N(25) O(29) 118.3(2) yes
O(28) N(25) O(29) 123.1(2) yes
C(16) N(26) O(30) 120.3(2) yes
C(16) N(26) O(31) 117.9(3) yes
O(30) N(26) O(31) 121.8(3) yes
C(22) N(27) O(32) 118.7(2) yes
C(22) N(27) O(33) 118.9(2) yes
O(32) N(27) O(33) 122.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(B) C(C) 1.334(6) yes
C(B) N(A) 1.312(5) yes
C(C) C(D) 1.327(7) yes
C(D) C(E) 1.380(7) yes
C(E) C(F) 1.430(6) yes
C(F) N(A) 1.300(5) yes
C(2) N(1) 1.471(3) yes
C(2) N(3) 1.465(3) yes
C(4) N(3) 1.442(3) yes
C(4) N(5) 1.474(3) yes
C(6) N(1) 1.443(3) yes
C(6) N(5) 1.469(3) yes
C(7) C(8) 1.399(3) yes
C(7) C(12) 1.408(3) yes
C(7) N(1) 1.382(3) yes
C(8) C(9) 1.373(4) yes
C(9) C(10) 1.380(4) yes
C(10) C(11) 1.374(4) yes
C(10) N(25) 1.459(3) yes
C(11) C(12) 1.372(4) yes
C(13) C(14) 1.398(3) yes
C(13) C(18) 1.393(3) yes
C(13) N(3) 1.400(3) yes
C(14) C(15) 1.375(4) yes
C(15) C(16) 1.367(4) yes
C(16) C(17) 1.379(3) yes
C(16) N(26) 1.452(3) yes
C(17) C(18) 1.369(3) yes
C(19) C(20) 1.409(3) yes
C(19) C(24) 1.410(3) yes
C(19) N(5) 1.356(3) yes
C(20) C(21) 1.368(3) yes
C(21) C(22) 1.386(3) yes
C(22) C(23) 1.386(3) yes
C(22) N(27) 1.440(3) yes
C(23) C(24) 1.375(3) yes
N(25) O(28) 1.226(3) yes
N(25) O(29) 1.222(3) yes
N(26) O(30) 1.208(3) yes
N(26) O(31) 1.211(4) yes
N(27) O(32) 1.232(3) yes
N(27) O(33) 1.232(3) yes