#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506246.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_4506246
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Solid State Assemblies of Cyclic Imides Tethered Hydroxy Benzoic Acids
 with Pyridine and Quinoline: Toward the Formation of Channels and
 Cavities
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3169
_journal_paper_doi               10.1021/cg300342a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C82 H56 N8 O10'
_chemical_formula_weight         1313.35
_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                95.328(3)
_cell_angle_beta                 97.809(4)
_cell_angle_gamma                93.357(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5272(6)
_cell_length_b                   13.2380(9)
_cell_length_c                   13.3281(9)
_cell_measurement_reflns_used    8211
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.16
_cell_volume                     1653.85(19)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.3602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                4353
_reflns_number_total             5810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300342a_si_005.cif
_cod_data_source_block           dev
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506246
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
C11 C 0.95173(15) 0.51404(11) 0.45959(11) 0.0398(3) Uani 1 1 d .
C12 C 0.99806(16) 0.58574(11) 0.39713(12) 0.0433(4) Uani 1 1 d .
C14 C 0.89579(17) 0.61983(12) 0.31598(13) 0.0480(4) Uani 1 1 d .
C7 C 0.65884(16) 0.60903(12) 0.22278(12) 0.0458(4) Uani 1 1 d .
C8 C 0.70999(17) 0.49708(12) 0.35666(13) 0.0482(4) Uani 1 1 d .
C2 C 0.56050(16) 0.67546(12) 0.25173(12) 0.0439(4) Uani 1 1 d .
C9 C 0.81077(16) 0.47059(11) 0.44309(12) 0.0440(4) Uani 1 1 d .
C10 C 0.76744(17) 0.40286(13) 0.50681(13) 0.0531(4) Uani 1 1 d .
H10 H 0.6737 0.3759 0.4969 0.064 Uiso 1 1 calc R
C3 C 0.46969(17) 0.71403(12) 0.17591(12) 0.0485(4) Uani 1 1 d .
H3 H 0.4035 0.7586 0.1943 0.058 Uiso 1 1 calc R
C13 C 1.13646(17) 0.62579(13) 0.41350(13) 0.0521(4) Uani 1 1 d .
H13 H 1.1666 0.6723 0.3713 0.063 Uiso 1 1 calc R
C4 C 0.47591(18) 0.68742(12) 0.07386(12) 0.0496(4) Uani 1 1 d .
C5 C 0.57364(19) 0.62054(13) 0.04684(13) 0.0562(4) Uani 1 1 d .
H5 H 0.5782 0.6017 -0.0216 0.067 Uiso 1 1 calc R
C1 C 0.54873(18) 0.70826(13) 0.36060(13) 0.0508(4) Uani 1 1 d .
C6 C 0.66457(19) 0.58153(13) 0.12090(13) 0.0543(4) Uani 1 1 d .
H6 H 0.7300 0.5365 0.1021 0.065 Uiso 1 1 calc R
C23 C 0.20960(17) 0.96104(13) 0.06418(13) 0.0518(4) Uani 1 1 d .
C41 C -0.00311(19) 0.37149(14) 0.20349(14) 0.0571(4) Uani 1 1 d .
C18 C 0.12166(18) 1.02671(14) 0.11142(13) 0.0541(4) Uani 1 1 d .
N2 N 0.20948(16) 0.85990(12) 0.07932(12) 0.0626(4) Uani 1 1 d .
C36 C 0.11299(19) 0.35761(15) 0.27745(15) 0.0634(5) Uani 1 1 d .
C32 C 0.64473(19) 0.06858(14) 0.43848(14) 0.0588(5) Uani 1 1 d .
N3 N 0.56250(17) 0.14875(13) 0.44771(12) 0.0668(4) Uani 1 1 d .
C40 C -0.1341(2) 0.31799(16) 0.20714(16) 0.0694(5) Uani 1 1 d .
H40 H -0.2117 0.3264 0.1590 0.083 Uiso 1 1 calc R
C27 C 0.6405(2) 0.00738(16) 0.34577(16) 0.0678(5) Uani 1 1 d .
C37 C 0.0912(3) 0.29078(17) 0.35299(16) 0.0767(6) Uani 1 1 d .
H37 H 0.1656 0.2812 0.4033 0.092 Uiso 1 1 calc R
C15 C 0.1250(2) 0.82691(17) 0.14071(18) 0.0801(6) Uani 1 1 d .
H15 H 0.1243 0.7585 0.1514 0.096 Uiso 1 1 calc R
C19 C 0.1253(2) 1.12922(15) 0.09191(16) 0.0697(5) Uani 1 1 d .
H19 H 0.0669 1.1731 0.1221 0.084 Uiso 1 1 calc R
C22 C 0.2997(2) 0.99938(16) 0.00008(16) 0.0688(5) Uani 1 1 d .
H22 H 0.3582 0.9565 -0.0314 0.083 Uiso 1 1 calc R
C31 C 0.7363(2) 0.04629(17) 0.52428(16) 0.0755(6) Uani 1 1 d .
H31 H 0.7394 0.0858 0.5861 0.091 Uiso 1 1 calc R
C17 C 0.0343(2) 0.98635(17) 0.17650(16) 0.0728(6) Uani 1 1 d .
H17 H -0.0246 1.0277 0.2094 0.087 Uiso 1 1 calc R
C35 C 0.2425(2) 0.4098(2) 0.2728(2) 0.0904(7) Uani 1 1 d .
H35 H 0.3211 0.4023 0.3205 0.108 Uiso 1 1 calc R
C26 C 0.5459(3) 0.0311(2) 0.26307(18) 0.0917(8) Uani 1 1 d .
H26 H 0.5382 -0.0084 0.2009 0.110 Uiso 1 1 calc R
C24 C 0.4773(2) 0.1692(2) 0.36775(18) 0.0862(7) Uani 1 1 d .
H24 H 0.4220 0.2245 0.3740 0.103 Uiso 1 1 calc R
N4 N 0.0051(2) 0.43439(15) 0.12859(15) 0.0887(6) Uani 1 1 d .
C39 C -0.1488(3) 0.25492(18) 0.27917(19) 0.0816(6) Uani 1 1 d .
H39 H -0.2361 0.2198 0.2798 0.098 Uiso 1 1 calc R
C38 C -0.0368(3) 0.24183(18) 0.35146(19) 0.0815(6) Uani 1 1 d .
H38 H -0.0495 0.1980 0.4007 0.098 Uiso 1 1 calc R
C34 C 0.2531(3) 0.4701(2) 0.2001(3) 0.1071(10) Uani 1 1 d .
H34 H 0.3398 0.5046 0.1963 0.129 Uiso 1 1 calc R
C33 C 0.1337(4) 0.4826(2) 0.1282(2) 0.1124(10) Uani 1 1 d .
H33 H 0.1443 0.5260 0.0783 0.135 Uiso 1 1 calc R
C16 C 0.0363(3) 0.88702(19) 0.1910(2) 0.0885(7) Uani 1 1 d .
H16 H -0.0208 0.8591 0.2342 0.106 Uiso 1 1 calc R
C25 C 0.4656(3) 0.1114(2) 0.27307(19) 0.1009(8) Uani 1 1 d .
H25 H 0.4036 0.1279 0.2179 0.121 Uiso 1 1 calc R
C28 C 0.7307(3) -0.07360(18) 0.3421(2) 0.0845(7) Uani 1 1 d .
H28 H 0.7295 -0.1145 0.2813 0.101 Uiso 1 1 calc R
C21 C 0.3019(3) 1.09876(19) -0.01631(19) 0.0892(7) Uani 1 1 d .
H21 H 0.3628 1.1239 -0.0585 0.107 Uiso 1 1 calc R
C20 C 0.2131(3) 1.16436(17) 0.0296(2) 0.0889(7) Uani 1 1 d .
H20 H 0.2148 1.2323 0.0170 0.107 Uiso 1 1 calc R
C30 C 0.8199(3) -0.03257(19) 0.5171(2) 0.0927(7) Uani 1 1 d .
H30 H 0.8794 -0.0471 0.5745 0.111 Uiso 1 1 calc R
C29 C 0.8182(3) -0.09222(19) 0.4252(2) 0.0961(8) Uani 1 1 d .
H29 H 0.8778 -0.1452 0.4213 0.115 Uiso 1 1 calc R
N1 N 0.76041(13) 0.57034(10) 0.29817(10) 0.0462(3) Uani 1 1 d .
O3 O 0.38963(15) 0.72514(11) -0.00118(9) 0.0686(4) Uani 1 1 d .
H3A H 0.3348 0.7620 0.0241 0.103 Uiso 1 1 calc R
O4 O 0.59024(12) 0.45876(10) 0.33555(10) 0.0679(4) Uani 1 1 d .
O2 O 0.43905(13) 0.76211(11) 0.37008(9) 0.0658(4) Uani 1 1 d .
H2 H 0.4433 0.7862 0.4294 0.099 Uiso 1 1 calc R
O5 O 0.92578(13) 0.68827(10) 0.26651(10) 0.0704(4) Uani 1 1 d .
O1 O 0.63042(16) 0.68872(11) 0.43273(9) 0.0757(4) Uani 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_3
C12 C11 C9 121.21(13) .
C12 C11 C11 119.19(17) 2_766
C9 C11 C11 119.60(17) 2_766
C13 C12 C11 120.23(14) .
C13 C12 C14 120.19(14) .
C11 C12 C14 119.56(14) .
O5 C14 N1 120.35(14) .
O5 C14 C12 122.50(15) .
N1 C14 C12 117.15(13) .
C6 C7 C2 120.32(14) .
C6 C7 N1 118.73(14) .
C2 C7 N1 120.90(14) .
O4 C8 N1 120.37(14) .
O4 C8 C9 123.17(15) .
N1 C8 C9 116.47(13) .
C7 C2 C3 118.48(15) .
C7 C2 C1 123.00(14) .
C3 C2 C1 118.51(14) .
C10 C9 C11 119.99(14) .
C10 C9 C8 119.99(14) .
C11 C9 C8 120.02(14) .
C9 C10 C13 120.44(15) 2_766
C4 C3 C2 121.39(15) .
C12 C13 C10 120.52(15) 2_766
O3 C4 C5 118.54(15) .
O3 C4 C3 122.31(15) .
C5 C4 C3 119.14(15) .
C6 C5 C4 120.31(16) .
O1 C1 O2 122.89(16) .
O1 C1 C2 124.72(15) .
O2 C1 C2 112.39(14) .
C5 C6 C7 120.35(16) .
N2 C23 C22 118.84(17) .
N2 C23 C18 121.75(17) .
C22 C23 C18 119.41(17) .
N4 C41 C40 118.30(19) .
N4 C41 C36 123.30(19) .
C40 C41 C36 118.40(18) .
C17 C18 C19 122.88(19) .
C17 C18 C23 118.04(17) .
C19 C18 C23 119.08(18) .
C15 N2 C23 117.17(17) .
C35 C36 C41 118.2(2) .
C35 C36 C37 123.6(2) .
C41 C36 C37 118.28(19) .
N3 C32 C31 118.90(17) .
N3 C32 C27 121.95(18) .
C31 C32 C27 119.14(19) .
C24 N3 C32 118.74(18) .
C39 C40 C41 121.07(19) .
C26 C27 C32 117.1(2) .
C26 C27 C28 124.4(2) .
C32 C27 C28 118.5(2) .
C38 C37 C36 120.0(2) .
N2 C15 C16 124.6(2) .
C20 C19 C18 120.4(2) .
C21 C22 C23 120.1(2) .
C30 C31 C32 120.2(2) .
C16 C17 C18 119.4(2) .
C34 C35 C36 119.5(3) .
C25 C26 C27 120.3(2) .
N3 C24 C25 122.8(2) .
C33 N4 C41 115.6(2) .
C40 C39 C38 120.7(2) .
C37 C38 C39 121.5(2) .
C35 C34 C33 120.5(3) .
N4 C33 C34 122.9(3) .
C17 C16 C15 119.1(2) .
C26 C25 C24 119.0(2) .
C29 C28 C27 120.9(2) .
C22 C21 C20 120.7(2) .
C19 C20 C21 120.3(2) .
C31 C30 C29 121.0(2) .
C28 C29 C30 120.3(2) .
C14 N1 C8 125.20(13) .
C14 N1 C7 116.37(12) .
C8 N1 C7 117.77(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C12 1.409(2) .
C11 C9 1.410(2) .
C11 C11 1.411(3) 2_766
C12 C13 1.373(2) .
C12 C14 1.476(2) .
C14 O5 1.2120(19) .
C14 N1 1.392(2) .
C7 C6 1.382(2) .
C7 C2 1.390(2) .
C7 N1 1.4484(19) .
C8 O4 1.2068(19) .
C8 N1 1.402(2) .
C8 C9 1.479(2) .
C2 C3 1.393(2) .
C2 C1 1.497(2) .
C9 C10 1.374(2) .
C10 C13 1.401(2) 2_766
C3 C4 1.383(2) .
C13 C10 1.401(2) 2_766
C4 O3 1.3575(19) .
C4 C5 1.382(2) .
C5 C6 1.381(2) .
C1 O1 1.210(2) .
C1 O2 1.312(2) .
C23 N2 1.372(2) .
C23 C22 1.397(3) .
C23 C18 1.408(2) .
C41 N4 1.365(3) .
C41 C40 1.407(3) .
C41 C36 1.411(3) .
C18 C17 1.400(3) .
C18 C19 1.405(3) .
N2 C15 1.308(3) .
C36 C35 1.390(3) .
C36 C37 1.428(3) .
C32 N3 1.362(2) .
C32 C31 1.406(3) .
C32 C27 1.408(3) .
N3 C24 1.309(3) .
C40 C39 1.345(3) .
C27 C26 1.398(3) .
C27 C28 1.415(3) .
C37 C38 1.343(3) .
C15 C16 1.389(3) .
C19 C20 1.349(3) .
C22 C21 1.353(3) .
C31 C30 1.354(3) .
C17 C16 1.348(3) .
C35 C34 1.322(4) .
C26 C25 1.351(4) .
C24 C25 1.401(3) .
N4 C33 1.349(4) .
C39 C38 1.368(3) .
C34 C33 1.412(4) .
C28 C29 1.344(3) .
C21 C20 1.404(3) .
C30 C29 1.392(4) .
