#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180427 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/96/7209671.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_7209671
loop_
_publ_author_name
'Konar, Anita Dutt'
_publ_section_title
;
 Can a single pyridinedicarboxylic acid be ample enough to nucleate
 supramolecular double helices in enantiomeric pseudopeptides?
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2466
_journal_paper_doi               10.1039/c3ce26912d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C29 H28 N5 O8), C2 O'
_chemical_formula_sum            'C60 H56 N10 O17'
_chemical_formula_weight         1189.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.627(4)
_cell_length_b                   13.627(4)
_cell_length_c                   36.416(12)
_cell_measurement_temperature    296(2)
_cell_volume                     6762(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.2358
_diffrn_reflns_av_sigmaI/netI    0.1631
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            35163
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   'Empirical''Bruker SADABS V2.10'
_exptl_absorpt_process_details   'Bruker SADABS V2.10'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             13930
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7129
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0917
_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)+(0.1359P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                3099
_reflns_number_total             7129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26912d.txt
_cod_data_source_block           894165
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        6763(4)
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               7209671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-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
O3 O 0.3533(3) 0.4258(3) -0.04844(8) 0.0529(9) Uani 1 1 d .
O1 O 0.5875(4) 0.7447(4) -0.19351(13) 0.0990(16) Uani 1 1 d .
O2 O 0.6833(4) 0.6228(4) -0.17523(13) 0.1024(17) Uani 1 1 d .
C40 C 0.5675(4) 0.3264(6) -0.02644(17) 0.092(2) Uani 1 1 d .
H40A H 0.5513 0.3520 -0.0026 0.139 Uiso 1 1 calc R
H40B H 0.6002 0.3761 -0.0406 0.139 Uiso 1 1 calc R
H40C H 0.6100 0.2707 -0.0237 0.139 Uiso 1 1 calc R
O7 O 0.2943(3) 0.2682(3) 0.19507(9) 0.0719(12) Uani 1 1 d .
O5 O 0.0792(4) 0.3781(4) 0.27390(10) 0.0848(14) Uani 1 1 d .
O6 O -0.0457(5) 0.4749(6) 0.26800(14) 0.155(3) Uani 1 1 d .
N6 N 0.3311(3) 0.2027(3) 0.10083(10) 0.0483(11) Uani 1 1 d D
N3 N 0.4077(4) 0.2444(3) -0.02145(11) 0.0545(12) Uani 1 1 d D
N4 N 0.2058(3) 0.3136(3) 0.14555(11) 0.0527(12) Uani 1 1 d .
O8 O 0.3333(3) 0.1565(3) -0.06562(8) 0.0701(12) Uani 1 1 d .
N2 N 0.4699(3) 0.4196(3) -0.09315(10) 0.0523(11) Uani 1 1 d .
N1 N 0.3044(3) 0.1480(3) 0.03129(10) 0.0469(10) Uani 1 1 d .
C8 C 0.4235(4) 0.3862(4) -0.06255(12) 0.0452(12) Uani 1 1 d .
C9 C 0.2914(4) 0.1223(4) -0.00373(13) 0.0513(14) Uani 1 1 d .
C10 C 0.2521(4) 0.1005(4) 0.05713(12) 0.0469(13) Uani 1 1 d .
C11 C 0.3454(4) 0.1757(4) -0.03322(13) 0.0524(14) Uani 1 1 d .
C12 C 0.2663(4) 0.1297(4) 0.09528(12) 0.0461(12) Uani 1 1 d .
C13 C 0.4730(4) 0.2949(4) -0.04628(14) 0.0579(15) Uani 1 1 d .
H13 H 0.4905 0.2503 -0.0664 0.069 Uiso 1 1 calc R
C14 C 0.2825(4) 0.2713(4) 0.16207(12) 0.0512(13) Uani 1 1 d .
C15 C 0.2273(5) 0.0452(4) -0.01410(15) 0.0592(15) Uani 1 1 d .
H15 H 0.2202 0.0280 -0.0387 0.071 Uiso 1 1 calc R
C16 C 0.1124(4) 0.3685(4) 0.20033(13) 0.0544(14) Uani 1 1 d .
H16 H 0.1585 0.3400 0.2158 0.065 Uiso 1 1 calc R
C17 C 0.3743(4) 0.5703(4) -0.10432(15) 0.0619(15) Uani 1 1 d .
H17 H 0.3241 0.5507 -0.0886 0.074 Uiso 1 1 calc R
C18 C 0.3626(4) 0.2343(4) 0.13667(12) 0.0521(14) Uani 1 1 d .
H18 H 0.4057 0.2907 0.1324 0.062 Uiso 1 1 calc R
C19 C 0.4559(4) 0.5112(4) -0.10956(12) 0.0502(13) Uani 1 1 d .
C20 C 0.5282(5) 0.5434(4) -0.13308(14) 0.0601(15) Uani 1 1 d .
H20 H 0.5827 0.5038 -0.1371 0.072 Uiso 1 1 calc R
C21 C 0.1245(4) 0.3629(5) 0.16294(14) 0.0591(15) Uani 1 1 d .
C22 C 0.1767(5) -0.0029(4) 0.01222(15) 0.0649(16) Uani 1 1 d .
H22 H 0.1351 -0.0543 0.0059 0.078 Uiso 1 1 calc R
C23 C 0.0175(6) 0.4258(7) 0.25451(16) 0.085(2) Uani 1 1 d .
C24 C 0.4408(5) 0.6899(5) -0.14671(16) 0.0737(18) Uani 1 1 d .
H24 H 0.4337 0.7485 -0.1596 0.088 Uiso 1 1 calc R
C25 C 0.3688(5) 0.6579(5) -0.12264(17) 0.0779(19) Uani 1 1 d .
H25 H 0.3143 0.6977 -0.1188 0.093 Uiso 1 1 calc R
C26 C 0.6051(6) 0.6658(5) -0.17436(16) 0.0707(17) Uani 1 1 d .
C27 C 0.4272(5) 0.1564(6) 0.15538(16) 0.081(2) Uani 1 1 d .
H27A H 0.3916 0.0958 0.1571 0.121 Uiso 1 1 calc R
H27B H 0.4448 0.1783 0.1795 0.121 Uiso 1 1 calc R
H27C H 0.4856 0.1463 0.1411 0.121 Uiso 1 1 calc R
C28 C 0.5224(4) 0.6330(4) -0.15097(14) 0.0576(14) Uani 1 1 d .
C29 C 0.1868(4) 0.0240(4) 0.04793(15) 0.0578(14) Uani 1 1 d .
H29 H 0.1510 -0.0077 0.0662 0.069 Uiso 1 1 calc R
C30 C 0.0330(5) 0.4159(6) 0.21487(15) 0.0704(17) Uani 1 1 d .
C31 C 0.0587(5) 0.4087(7) 0.14004(17) 0.095(3) Uani 1 1 d .
H31 H 0.0661 0.4044 0.1147 0.114 Uiso 1 1 calc R
C32 C -0.0190(6) 0.4615(7) 0.15486(19) 0.113(3) Uani 1 1 d .
H32 H -0.0620 0.4948 0.1394 0.135 Uiso 1 1 calc R
C33 C 0.6683(7) 0.7829(6) -0.21590(19) 0.112(3) Uani 1 1 d .
H33A H 0.7261 0.7890 -0.2010 0.168 Uiso 1 1 calc R
H33B H 0.6507 0.8462 -0.2255 0.168 Uiso 1 1 calc R
H33C H 0.6810 0.7387 -0.2359 0.168 Uiso 1 1 calc R
C34 C 0.0703(7) 0.3880(7) 0.31265(16) 0.116(3) Uani 1 1 d .
H34A H 0.0592 0.4557 0.3187 0.174 Uiso 1 1 calc R
H34B H 0.1296 0.3659 0.3242 0.174 Uiso 1 1 calc R
H34C H 0.0161 0.3492 0.3212 0.174 Uiso 1 1 calc R
C35 C -0.0323(6) 0.4647(7) 0.19193(18) 0.099(3) Uani 1 1 d .
H35 H -0.0848 0.4994 0.2018 0.119 Uiso 1 1 calc R
O9 O 0.2224(3) 0.0903(3) 0.12102(9) 0.0635(11) Uani 1 1 d .
C1S O 0.6091(13) 0.3909(13) 0.2500 0.301(9) Uiso 1 2 d S
C2S C 0.7032(12) 0.4156(13) 0.2674(4) 0.099(5) Uiso 0.50 1 d P
C3S C 0.5375(14) 0.4439(14) 0.2675(4) 0.116(6) Uiso 0.50 1 d P
H2A H 0.406(3) 0.260(3) 0.0007(6) 0.035(13) Uiso 1 1 d D
H3A H 0.365(3) 0.218(4) 0.0803(9) 0.057(15) Uiso 1 1 d D
H1A H 0.207(3) 0.322(3) 0.1214(10) 0.016(9) 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
C26 O1 C33 116.9(6) . .
C23 O5 C34 116.4(6) . .
C12 N6 C18 123.6(4) . .
C11 N3 C13 121.7(4) . .
C14 N4 C21 127.2(4) . .
C8 N2 C19 125.9(4) . .
C9 N1 C10 118.2(4) . .
O3 C8 N2 124.5(5) . .
O3 C8 C13 122.9(4) . .
N2 C8 C13 112.5(4) . .
N1 C9 C15 122.1(5) . .
N1 C9 C11 119.7(5) . .
C15 C9 C11 118.3(4) . .
N1 C10 C29 121.5(4) . .
N1 C10 C12 117.7(5) . .
C29 C10 C12 120.8(4) . .
O8 C11 N3 123.2(5) . .
O8 C11 C9 121.7(5) . .
N3 C11 C9 115.2(4) . .
O9 C12 N6 121.7(4) . .
O9 C12 C10 122.7(5) . .
N6 C12 C10 115.6(4) . .
N3 C13 C8 110.9(4) . .
N3 C13 C40 110.8(4) . .
C8 C13 C40 108.9(5) . .
O7 C14 N4 124.4(5) . .
O7 C14 C18 119.8(5) . .
N4 C14 C18 115.6(4) . .
C22 C15 C9 119.0(5) . .
C30 C16 C21 120.3(5) . .
C25 C17 C19 118.9(5) . .
N6 C18 C14 116.0(4) . .
N6 C18 C27 111.4(5) . .
C14 C18 C27 111.8(4) . .
C20 C19 C17 118.3(5) . .
C20 C19 N2 116.9(5) . .
C17 C19 N2 124.8(5) . .
C19 C20 C28 122.2(6) . .
C16 C21 C31 119.9(5) . .
C16 C21 N4 123.6(5) . .
C31 C21 N4 116.5(5) . .
C15 C22 C29 119.8(5) . .
O6 C23 O5 122.1(6) . .
O6 C23 C30 124.0(8) . .
O5 C23 C30 113.8(7) . .
C28 C24 C25 118.0(6) . .
C17 C25 C24 122.9(6) . .
O2 C26 O1 123.0(6) . .
O2 C26 C28 122.5(6) . .
O1 C26 C28 114.6(6) . .
C24 C28 C20 119.6(5) . .
C24 C28 C26 120.9(6) . .
C20 C28 C26 119.5(6) . .
C22 C29 C10 119.4(5) . .
C16 C30 C35 120.0(5) . .
C16 C30 C23 122.6(6) . .
C35 C30 C23 117.1(6) . .
C21 C31 C32 119.8(6) . .
C35 C32 C31 120.2(7) . .
C32 C35 C30 119.7(7) . .
C3S C1S C3S 57.9(18) 8_665 .
C3S C1S C2S 119.8(13) 8_665 .
C3S C1S C2S 107.4(11) . .
C3S C1S C2S 107.4(11) 8_665 8_665
C3S C1S C2S 119.8(13) . 8_665
C2S C1S C2S 126(2) . 8_665
C3S C3S C1S 61.0(9) 8_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C8 1.213(6) .
O1 C26 1.305(8) .
O1 C33 1.466(8) .
O2 C26 1.217(8) .
C40 C13 1.537(8) .
O7 C14 1.213(5) .
O5 C23 1.276(8) .
O5 C34 1.423(7) .
O6 C23 1.196(8) .
N6 C12 1.345(6) .
N6 C18 1.440(6) .
N3 C11 1.335(7) .
N3 C13 1.444(7) .
N4 C14 1.336(7) .
N4 C21 1.442(7) .
O8 C11 1.220(5) .
N2 C8 1.359(6) .
N2 C19 1.397(7) .
N1 C9 1.334(6) .
N1 C10 1.346(6) .
C8 C13 1.534(7) .
C9 C15 1.418(7) .
C9 C11 1.491(7) .
C10 C29 1.411(7) .
C10 C12 1.458(7) .
C12 O9 1.235(5) .
C14 C18 1.517(7) .
C15 C22 1.351(8) .
C16 C30 1.367(8) .
C16 C21 1.374(7) .
C17 C25 1.370(8) .
C17 C19 1.386(7) .
C18 C27 1.539(8) .
C19 C20 1.377(7) .
C20 C28 1.386(7) .
C21 C31 1.375(9) .
C22 C29 1.358(7) .
C23 C30 1.465(8) .
C24 C28 1.365(9) .
C24 C25 1.386(8) .
C26 C28 1.482(8) .
C30 C35 1.390(9) .
C31 C32 1.389(10) .
C32 C35 1.363(9) .
C1S C3S 1.37(2) 8_665
C1S C3S 1.37(2) .
C1S C2S 1.470(18) .
C1S C2S 1.470(18) 8_665
C3S C3S 1.33(3) 8_665
