#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509738.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_4509738
loop_
_publ_author_name
'Santra, Ramkinkar'
'Biradha, Kumar'
_publ_section_title
;
 Two-Dimensional Organic Brick-Wall Layers as Hosts for the Inclusion and
 Study of Aromatics Ensembles: Acid−Pyridine and
 Acid−Carbonyl Synthons for Multicomponent Materials
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4969
_journal_paper_doi               10.1021/cg900759e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C82 H64 N4 O26'
_chemical_formula_weight         1521.37
_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                74.305(2)
_cell_angle_beta                 73.489(2)
_cell_angle_gamma                88.505(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1180(6)
_cell_length_b                   12.2782(8)
_cell_length_c                   15.1268(10)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.46
_cell_volume                     1731.92(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker CCD Apex-2'
_diffrn_measurement_method       hemisphere
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21674
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3876
_reflns_number_total             6719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900759esup1.cif
_cod_data_source_block           5
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509738
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
O11 O 0.6406(2) 0.6819(2) 0.33190(16) 0.0625(7) Uani 1 1 d .
H11O H 0.695(3) 0.690(3) 0.359(2) 0.050 Uiso 1 1 d .
O12 O 0.7201(2) 0.8361(2) 0.20966(17) 0.0739(8) Uani 1 1 d .
O13 O 0.1999(2) 0.49675(19) 0.38437(14) 0.0585(6) Uani 1 1 d .
O14 O 0.0830(2) 0.54949(18) 0.27747(14) 0.0550(6) Uani 1 1 d .
O15 O 0.3250(2) 0.7999(2) -0.04481(16) 0.0754(8) Uani 1 1 d .
O16 O 0.5138(2) 0.8966(2) -0.06058(16) 0.0678(8) Uani 1 1 d .
H16O H 0.503(3) 0.921(3) -0.115(2) 0.050 Uiso 1 1 d .
C11 C 0.5236(3) 0.7299(2) 0.21484(19) 0.0391(7) Uani 1 1 d .
C12 C 0.4169(3) 0.6512(2) 0.27216(18) 0.0375(7) Uani 1 1 d .
H12 H 0.4196 0.6104 0.3331 0.045 Uiso 1 1 calc R
C13 C 0.3064(3) 0.6324(2) 0.24021(18) 0.0345(6) Uani 1 1 d .
C14 C 0.3069(3) 0.6895(2) 0.14778(18) 0.0360(6) Uani 1 1 d .
H14 H 0.2337 0.6769 0.1254 0.043 Uiso 1 1 calc R
C15 C 0.4158(3) 0.7657(2) 0.08779(18) 0.0367(7) Uani 1 1 d .
C16 C 0.5220(3) 0.7880(2) 0.12245(19) 0.0395(7) Uani 1 1 d .
H16 H 0.5924 0.8419 0.0839 0.047 Uiso 1 1 calc R
C17 C 0.6384(3) 0.7566(3) 0.2507(2) 0.0483(8) Uani 1 1 d .
C18 C 0.1860(3) 0.5535(2) 0.30550(19) 0.0380(7) Uani 1 1 d .
C19 C 0.4116(3) 0.8222(3) -0.0119(2) 0.0436(7) Uani 1 1 d .
O21 O -0.1469(3) -0.03803(19) 0.95658(16) 0.0660(7) Uani 1 1 d .
H21O H -0.110(3) -0.056(2) 1.011(2) 0.050 Uiso 1 1 d .
O22 O -0.0030(2) 0.11065(19) 0.92260(16) 0.0649(7) Uani 1 1 d .
O23 O 0.1673(2) 0.32723(19) 0.57994(14) 0.0559(6) Uani 1 1 d .
O24 O 0.02275(19) 0.34549(17) 0.49176(14) 0.0506(6) Uani 1 1 d .
H24O H 0.106(3) 0.413(2) 0.442(2) 0.050 Uiso 1 1 d .
O25 O -0.4021(2) 0.0908(2) 0.60850(14) 0.0605(6) Uani 1 1 d .
O26 O -0.46320(19) -0.01986(17) 0.75768(13) 0.0490(6) Uani 1 1 d .
C21 C -0.1112(3) 0.0957(2) 0.80705(19) 0.0381(7) Uani 1 1 d .
C22 C -0.0189(3) 0.1746(2) 0.73354(19) 0.0396(7) Uani 1 1 d .
H22 H 0.0582 0.2023 0.7441 0.047 Uiso 1 1 calc R
C23 C -0.0413(3) 0.2122(2) 0.64437(18) 0.0365(7) Uani 1 1 d .
C24 C -0.1583(3) 0.1728(2) 0.62997(18) 0.0364(7) Uani 1 1 d .
H24 H -0.1744 0.1994 0.5705 0.044 Uiso 1 1 calc R
C25 C -0.2524(3) 0.0937(2) 0.70346(18) 0.0337(6) Uani 1 1 d .
C26 C -0.2261(3) 0.0548(2) 0.79119(19) 0.0368(7) Uani 1 1 d .
H26 H -0.2864 0.0004 0.8402 0.044 Uiso 1 1 calc R
C27 C -0.0816(3) 0.0574(2) 0.9006(2) 0.0443(7) Uani 1 1 d .
C28 C 0.0600(3) 0.3002(2) 0.56793(19) 0.0398(7) Uani 1 1 d .
C29 C -0.3809(3) 0.0537(2) 0.68694(19) 0.0385(7) Uani 1 1 d .
C11A C -1.3141(3) 0.0514(3) 0.3699(2) 0.0564(9) Uani 1 1 d .
H11A H -1.3965 0.0253 0.4175 0.068 Uiso 1 1 calc R
C12A C -1.2010(3) 0.0788(3) 0.3940(2) 0.0525(8) Uani 1 1 d .
H12A H -1.2069 0.0707 0.4580 0.063 Uiso 1 1 calc R
C13A C -1.0774(3) 0.1185(2) 0.3233(2) 0.0413(7) Uani 1 1 d .
C14A C -1.0755(3) 0.1266(3) 0.2296(2) 0.0492(8) Uani 1 1 d .
H14A H -0.9946 0.1513 0.1801 0.059 Uiso 1 1 calc R
C15A C -1.1911(3) 0.0986(3) 0.2097(2) 0.0527(8) Uani 1 1 d .
H15A H -1.1889 0.1055 0.1465 0.063 Uiso 1 1 calc R
C16A C -0.9590(3) 0.1420(3) 0.3551(2) 0.0453(8) Uani 1 1 d .
H16A H -0.9715 0.1129 0.4206 0.054 Uiso 1 1 calc R
C21A C -0.1815(3) 0.4160(3) 0.2744(2) 0.0500(8) Uani 1 1 d .
H21A H -0.1127 0.4332 0.2161 0.060 Uiso 1 1 calc R
C22A C -0.3024(3) 0.3613(3) 0.2829(2) 0.0526(8) Uani 1 1 d .
H22A H -0.3147 0.3405 0.2309 0.063 Uiso 1 1 calc R
C23A C -0.4074(3) 0.3366(2) 0.3696(2) 0.0424(7) Uani 1 1 d .
C24A C -0.3799(3) 0.3664(3) 0.4450(2) 0.0527(9) Uani 1 1 d .
H24A H -0.4456 0.3485 0.5047 0.063 Uiso 1 1 calc R
C25A C -0.2577(3) 0.4215(3) 0.4331(2) 0.0561(9) Uani 1 1 d .
H25A H -0.2420 0.4427 0.4839 0.067 Uiso 1 1 calc R
C26A C -0.5393(3) 0.2765(3) 0.3869(2) 0.0458(8) Uani 1 1 d .
H26A H -0.5824 0.2384 0.4506 0.055 Uiso 1 1 calc R
C31A C -0.7411(3) 0.1984(3) 0.3677(2) 0.0446(7) Uani 1 1 d .
C32A C -0.8369(3) 0.1975(2) 0.3069(2) 0.0417(7) Uani 1 1 d .
C33A C -0.7864(3) 0.2572(3) 0.2016(2) 0.0530(8) Uani 1 1 d .
H33A H -0.7434 0.2031 0.1675 0.064 Uiso 1 1 calc .
H33B H -0.8651 0.2845 0.1791 0.064 Uiso 1 1 calc .
C34A C -0.6849(4) 0.3551(3) 0.1779(2) 0.0594(9) Uani 1 1 d .
H34A H -0.7324 0.4152 0.2025 0.071 Uiso 1 1 calc .
H34B H -0.6498 0.3841 0.1088 0.071 Uiso 1 1 calc .
C35A C -0.5643(3) 0.3239(3) 0.2192(2) 0.0523(8) Uani 1 1 d .
H35A H -0.5081 0.2732 0.1867 0.063 Uiso 1 1 calc .
H35B H -0.5075 0.3920 0.2064 0.063 Uiso 1 1 calc .
C36A C -0.6071(3) 0.2683(2) 0.3245(2) 0.0399(7) Uani 1 1 d .
N21A N -0.1609(3) 0.4449(2) 0.34847(18) 0.0483(7) Uani 1 1 d .
H21N H -0.068(3) 0.480(2) 0.334(2) 0.050 Uiso 1 1 d .
O31A O -0.7716(2) 0.1419(2) 0.45076(16) 0.0686(7) Uani 1 1 d .
N11A N -1.3067(3) 0.0618(2) 0.27954(19) 0.0501(7) Uani 1 1 d .
H11N H -1.374(3) 0.047(3) 0.263(2) 0.050 Uiso 1 1 d .
C101 C 0.1407(5) 0.3480(4) 0.9502(3) 0.0946(14) Uani 1 1 d .
H101 H 0.1729 0.2825 0.9336 0.114 Uiso 1 1 calc R
C102 C 0.2341(5) 0.4308(4) 0.9480(3) 0.0925(13) Uani 1 1 d .
H102 H 0.3284 0.4207 0.9292 0.111 Uiso 1 1 calc R
C103 C 0.1875(5) 0.5277(4) 0.9734(3) 0.0723(11) Uani 1 1 d .
H103 H 0.2505 0.5819 0.9730 0.087 Uiso 1 1 calc R
C104 C 0.0500(5) 0.5447(3) 0.9993(2) 0.0671(10) Uani 1 1 d .
C105 C -0.0026(5) 0.6373(4) 1.0234(3) 0.0752(11) Uani 1 1 d .
H105 H 0.0578 0.6940 1.0221 0.090 Uiso 1 1 calc R
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
C12 C11 C16 119.4(2) . .
C12 C11 C17 121.6(2) . .
C16 C11 C17 118.9(2) . .
C13 C12 C11 121.1(2) . .
C14 C13 C12 118.9(2) . .
C14 C13 C18 120.4(2) . .
C12 C13 C18 120.7(2) . .
C13 C14 C15 120.8(2) . .
C16 C15 C14 119.5(2) . .
C16 C15 C19 122.4(2) . .
C14 C15 C19 118.0(2) . .
C15 C16 C11 120.1(2) . .
O12 C17 O11 124.2(3) . .
O12 C17 C11 123.6(3) . .
O11 C17 C11 112.2(2) . .
O14 C18 O13 125.7(2) . .
O14 C18 C13 118.2(2) . .
O13 C18 C13 116.1(2) . .
O15 C19 O16 123.1(3) . .
O15 C19 C15 123.5(2) . .
O16 C19 C15 113.4(2) . .
C22 C21 C26 119.9(2) . .
C22 C21 C27 117.9(2) . .
C26 C21 C27 122.2(2) . .
C23 C22 C21 120.1(2) . .
C22 C23 C24 119.5(2) . .
C22 C23 C28 117.9(2) . .
C24 C23 C28 122.5(2) . .
C23 C24 C25 121.0(2) . .
C26 C25 C24 118.5(2) . .
C26 C25 C29 121.3(2) . .
C24 C25 C29 120.1(2) . .
C25 C26 C21 120.9(2) . .
O22 C27 O21 123.4(3) . .
O22 C27 C21 122.1(2) . .
O21 C27 C21 114.4(2) . .
O23 C28 O24 123.7(2) . .
O23 C28 C23 121.1(2) . .
O24 C28 C23 115.2(2) . .
O25 C29 O26 123.4(2) . .
O25 C29 C25 119.7(2) . .
O26 C29 C25 116.9(2) . .
N11A C11A C12A 120.4(3) . .
C11A C12A C13A 120.3(3) . .
C14A C13A C12A 116.7(2) . .
C14A C13A C16A 126.1(3) . .
C12A C13A C16A 117.2(3) . .
C15A C14A C13A 120.5(3) . .
N11A C15A C14A 120.6(3) . .
C32A C16A C13A 131.7(3) . .
N21A C21A C22A 121.0(3) . .
C21A C22A C23A 120.0(3) . .
C24A C23A C22A 116.8(2) . .
C24A C23A C26A 118.7(3) . .
C22A C23A C26A 124.4(3) . .
C25A C24A C23A 121.1(3) . .
N21A C25A C24A 120.0(3) . .
C36A C26A C23A 129.5(3) . .
O31A C31A C36A 120.0(2) . .
O31A C31A C32A 120.3(2) . .
C36A C31A C32A 119.8(2) . .
C16A C32A C33A 127.4(2) . .
C16A C32A C31A 114.6(3) . .
C33A C32A C31A 118.0(2) . .
C34A C33A C32A 113.7(2) . .
C33A C34A C35A 113.1(3) . .
C36A C35A C34A 113.5(2) . .
C26A C36A C35A 126.5(2) . .
C26A C36A C31A 115.2(3) . .
C35A C36A C31A 118.3(2) . .
C21A N21A C25A 121.0(2) . .
C15A N11A C11A 121.5(3) . .
C105 C101 C102 120.2(5) 2_567 .
C103 C102 C101 120.4(5) . .
C104 C103 C102 120.5(4) . .
C105 C104 C103 123.8(4) . .
C105 C104 C104 117.5(5) . 2_567
C103 C104 C104 118.8(5) . 2_567
C104 C105 C101 122.7(4) . 2_567
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.325(4) .
O12 C17 1.202(3) .
O13 C18 1.253(3) .
O14 C18 1.238(3) .
O15 C19 1.194(3) .
O16 C19 1.304(3) .
C11 C12 1.385(3) .
C11 C16 1.391(4) .
C11 C17 1.492(4) .
C12 C13 1.386(3) .
C13 C14 1.383(4) .
C13 C18 1.502(3) .
C14 C15 1.392(3) .
C15 C16 1.385(4) .
C15 C19 1.492(4) .
O21 C27 1.308(3) .
O22 C27 1.211(3) .
O23 C28 1.218(3) .
O24 C28 1.292(3) .
O25 C29 1.228(3) .
O26 C29 1.289(3) .
C21 C22 1.386(4) .
C21 C26 1.384(3) .
C21 C27 1.480(4) .
C22 C23 1.384(4) .
C23 C24 1.384(3) .
C23 C28 1.505(3) .
C24 C25 1.396(3) .
C25 C26 1.383(4) .
C25 C29 1.510(3) .
C11A N11A 1.318(4) .
C11A C12A 1.371(4) .
C12A C13A 1.391(4) .
C13A C14A 1.388(4) .
C13A C16A 1.473(4) .
C14A C15A 1.361(4) .
C15A N11A 1.325(4) .
C16A C32A 1.336(4) .
C21A N21A 1.333(4) .
C21A C22A 1.368(4) .
C22A C23A 1.397(4) .
C23A C24A 1.387(4) .
C23A C26A 1.464(4) .
C24A C25A 1.368(4) .
C25A N21A 1.335(4) .
C26A C36A 1.339(4) .
C31A O31A 1.214(3) .
C31A C36A 1.502(4) .
C31A C32A 1.516(4) .
C32A C33A 1.504(4) .
C33A C34A 1.500(4) .
C34A C35A 1.518(4) .
C35A C36A 1.492(4) .
C101 C105 1.362(6) 2_567
C101 C102 1.393(6) .
C102 C103 1.379(6) .
C103 C104 1.361(5) .
C104 C105 1.338(5) .
C104 C104 1.504(8) 2_567
C105 C101 1.362(6) 2_567
