#------------------------------------------------------------------------------
#$Date: 2017-06-29 11:01:09 +0300 (Thu, 29 Jun 2017) $
#$Revision: 198233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/50/7205063.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_7205063
loop_
_publ_author_name
'Luciawati, Fera'
'Higham, Luke T.'
'Strauss, Christopher R.'
'Scott, Janet L.'
_publ_section_title
;
 Horning-crown diamine complexes and salts: proton transfer mediated by
 solid-state intermolecular hydrogen bonding
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              167
_journal_paper_doi               10.1039/c003571h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C46 H43 O6, C3 H11 N2'
_chemical_formula_sum            'C49 H54 N2 O6'
_chemical_formula_weight         766.94
_chemical_name_common
;
(3,4:10,11:19,20:26,27-tetrabenzo-5,9,21,25-tetraoxa-
tricyclo(27.3.1.113,17) tetratriaconta-
1(32),3,10,13,15,17(34),19,26,29(33),30-decaene-33,34-diol)
propylenediamine hemi-salt
;
_chemical_name_systematic
;
(3,4:10,11:19,20:26,27-tetrabenzo-5,9,21,25-tetraoxa-tricyclo[27.3.1.113,17]
tetratriaconta-1(32),3,10,13,15,17(34),19,26,29(33),30-decaene-33,34-diol)
propylenediamine hemi-salt
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                96.182(1)
_cell_angle_beta                 110.043(1)
_cell_angle_gamma                116.463(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6886(3)
_cell_length_b                   14.0567(4)
_cell_length_c                   14.1856(6)
_cell_measurement_temperature    123(2)
_cell_volume                     2023.28(13)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1131
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7520
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         7520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0685
_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)+(0.0471P)²+3.4172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                4156
_reflns_number_total             7520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C003571H.TXT
_cod_data_source_block           2b
_cod_original_cell_volume        2023.28(11)
_cod_database_code               7205063
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 0.9162(2) 0.0438(2) 0.0638(2) 0.0299(6) Uani 1 1 d . . .
C1 C 0.8738(3) 0.0808(3) 0.1244(3) 0.0246(9) Uani 1 1 d . . .
O2 O 0.9694(2) 0.2823(2) -0.1174(2) 0.0302(6) Uani 1 1 d . . .
C2 C 0.8794(3) 0.1840(3) 0.1291(3) 0.0249(9) Uani 1 1 d . . .
O3 O 0.7607(2) -0.3070(2) 0.1001(2) 0.0305(6) Uani 1 1 d . . .
C3 C 0.9173(3) 0.2434(3) 0.0530(3) 0.0272(9) Uani 1 1 d . . .
H3A H 1.0007 0.2512 0.0580 0.033 Uiso 1 1 calc R . .
H3B H 0.9317 0.3193 0.0732 0.033 Uiso 1 1 calc R . .
O4 O 1.8558(2) 0.7487(2) 0.4323(2) 0.0321(7) Uani 1 1 d . . .
C4 C 0.8128(4) 0.1808(3) -0.0599(3) 0.0270(9) Uani 1 1 d . . .
C5 C 0.8424(4) 0.2008(3) -0.1440(3) 0.0298(9) Uani 1 1 d . . .
C6 C 1.0032(4) 0.3066(3) -0.2017(3) 0.0313(9) Uani 1 1 d . . .
H6A H 0.9381 0.3185 -0.2531 0.038 Uiso 1 1 calc R . .
H6B H 1.0043 0.2434 -0.2387 0.038 Uiso 1 1 calc R . .
C7 C 1.1373(4) 0.4109(3) -0.1551(3) 0.0335(10) Uani 1 1 d . . .
H7A H 1.1665 0.4234 -0.2113 0.040 Uiso 1 1 calc R . .
H7B H 1.1305 0.4756 -0.1301 0.040 Uiso 1 1 calc R . .
C8 C 0.7604(4) -0.4069(3) 0.0648(3) 0.0306(9) Uani 1 1 d . . .
H8A H 0.7809 -0.4060 0.0035 0.037 Uiso 1 1 calc R . .
H8B H 0.6731 -0.4736 0.0433 0.037 Uiso 1 1 calc R . .
C9 C 0.6676(3) -0.2904(3) 0.0324(3) 0.0266(9) Uani 1 1 d . . .
C10 C 0.6823(3) -0.1862(3) 0.0660(3) 0.0242(9) Uani 1 1 d . . .
C11 C 0.7984(4) -0.0993(3) 0.1686(3) 0.0280(9) Uani 1 1 d . . .
H11A H 0.7854 -0.1238 0.2287 0.034 Uiso 1 1 calc R . .
H11B H 0.8790 -0.0958 0.1709 0.034 Uiso 1 1 calc R . .
C12 C 0.8180(3) 0.0153(3) 0.1822(3) 0.0227(8) Uani 1 1 d . . .
C16 C 0.6827(4) 0.1054(3) -0.0822(3) 0.0338(10) Uani 1 1 d . . .
H16 H 0.6598 0.0915 -0.0259 0.041 Uiso 1 1 calc R . .
C17 C 0.5863(4) 0.0504(3) -0.1863(3) 0.0408(11) Uani 1 1 d . . .
H17 H 0.4978 0.0011 -0.2005 0.049 Uiso 1 1 calc R . .
C18 C 0.6194(4) 0.0673(3) -0.2678(4) 0.0404(11) Uani 1 1 d . . .
H18 H 0.5540 0.0273 -0.3385 0.049 Uiso 1 1 calc R . .
C19 C 0.7472(4) 0.1422(3) -0.2485(3) 0.0349(10) Uani 1 1 d . . .
H19 H 0.7698 0.1536 -0.3054 0.042 Uiso 1 1 calc R . .
C20 C 0.5664(4) -0.3698(3) -0.0638(3) 0.0332(10) Uani 1 1 d . . .
H20 H 0.5601 -0.4390 -0.0870 0.040 Uiso 1 1 calc R . .
C21 C 0.4755(4) -0.3458(4) -0.1249(3) 0.0404(11) Uani 1 1 d . . .
H21 H 0.4060 -0.3992 -0.1903 0.048 Uiso 1 1 calc R . .
C22 C 0.4844(4) -0.2453(4) -0.0918(3) 0.0383(11) Uani 1 1 d . . .
H22 H 0.4201 -0.2304 -0.1330 0.046 Uiso 1 1 calc R . .
C23 C 0.5884(4) -0.1665(3) 0.0021(3) 0.0308(9) Uani 1 1 d . . .
H23 H 0.5956 -0.0965 0.0236 0.037 Uiso 1 1 calc R . .
C24 C 0.7734(3) 0.0562(3) 0.2437(3) 0.0296(9) Uani 1 1 d . . .
H24 H 0.7354 0.0122 0.2823 0.036 Uiso 1 1 calc R . .
C25 C 0.7822(4) 0.1582(4) 0.2506(3) 0.0338(10) Uani 1 1 d . . .
H25 H 0.7527 0.1849 0.2945 0.041 Uiso 1 1 calc R . .
C26 C 0.8352(3) 0.2212(3) 0.1921(3) 0.0305(10) Uani 1 1 d . . .
H26 H 0.8410 0.2914 0.1957 0.037 Uiso 1 1 calc R . .
O1' O 1.4381(2) 0.5503(2) 0.3676(2) 0.0290(6) Uani 1 1 d . . .
H1'O H 1.389(5) 0.491(5) 0.389(4) 0.084(19) Uiso 1 1 d . . .
C1' C 1.3805(3) 0.5717(3) 0.2789(3) 0.0228(8) Uani 1 1 d . . .
O2' O 1.1256(2) 0.4596(2) 0.47800(19) 0.0289(6) Uani 1 1 d . . .
C2' C 1.2496(3) 0.5450(3) 0.2401(3) 0.0232(8) Uani 1 1 d . . .
C3' C 1.1744(3) 0.5076(3) 0.3045(3) 0.0244(9) Uani 1 1 d . . .
H3'1 H 1.1678 0.4373 0.3160 0.029 Uiso 1 1 calc R . .
H3'2 H 1.0845 0.4924 0.2651 0.029 Uiso 1 1 calc R . .
C4' C 1.2408(3) 0.5958(3) 0.4107(3) 0.0234(8) Uani 1 1 d . . .
C5' C 1.2186(3) 0.5688(3) 0.4978(3) 0.0250(9) Uani 1 1 d . . .
C6' C 1.0990(4) 0.4312(3) 0.5651(3) 0.0296(9) Uani 1 1 d . . .
H6'1 H 1.0717 0.4796 0.5927 0.035 Uiso 1 1 calc R . .
H6'2 H 1.1789 0.4427 0.6228 0.035 Uiso 1 1 calc R . .
C7' C 0.9911(4) 0.3106(3) 0.5267(3) 0.0312(10) Uani 1 1 d . . .
H7'1 H 0.9121 0.3011 0.4697 0.037 Uiso 1 1 calc R . .
H7'2 H 0.9692 0.2919 0.5854 0.037 Uiso 1 1 calc R . .
C8' C 1.9760(3) 0.7710(3) 0.5139(3) 0.0307(9) Uani 1 1 d . . .
H8'1 H 1.9656 0.7609 0.5789 0.037 Uiso 1 1 calc R . .
H8'2 H 2.0467 0.8487 0.5306 0.037 Uiso 1 1 calc R . .
C9' C 1.8081(4) 0.8159(3) 0.4511(3) 0.0259(9) Uani 1 1 d . . .
C10' C 1.6818(3) 0.7811(3) 0.3770(3) 0.0234(8) Uani 1 1 d . . .
C11' C 1.6044(3) 0.6727(3) 0.2855(3) 0.0262(9) Uani 1 1 d . . .
H11C H 1.6399 0.6856 0.2328 0.031 Uiso 1 1 calc R . .
H11D H 1.6177 0.6149 0.3125 0.031 Uiso 1 1 calc R . .
C12' C 1.4608(3) 0.6297(3) 0.2321(3) 0.0233(8) Uani 1 1 d . . .
C13' C 1.4049(4) 0.6524(3) 0.1418(3) 0.0272(9) Uani 1 1 d . . .
H13' H 1.4572 0.6903 0.1084 0.033 Uiso 1 1 calc R . .
C14' C 1.2741(4) 0.6210(3) 0.0993(3) 0.0279(9) Uani 1 1 d . . .
H14' H 1.2365 0.6353 0.0361 0.033 Uiso 1 1 calc R . .
C15' C 1.1990(4) 0.5692(3) 0.1488(3) 0.0255(9) Uani 1 1 d . . .
H15' H 1.1098 0.5493 0.1198 0.031 Uiso 1 1 calc R . .
C16' C 1.3281(4) 0.7064(3) 0.4270(3) 0.0315(10) Uani 1 1 d . . .
H16' H 1.3409 0.7277 0.3686 0.038 Uiso 1 1 calc R . .
C17' C 1.3976(4) 0.7876(3) 0.5240(3) 0.0362(10) Uani 1 1 d . . .
H17' H 1.4572 0.8626 0.5320 0.043 Uiso 1 1 calc R . .
C18' C 1.3794(4) 0.7580(3) 0.6093(3) 0.0337(10) Uani 1 1 d . . .
H18' H 1.4288 0.8123 0.6770 0.040 Uiso 1 1 calc R . .
C19' C 1.2892(4) 0.6491(3) 0.5962(3) 0.0302(9) Uani 1 1 d . . .
H19' H 1.2756 0.6294 0.6548 0.036 Uiso 1 1 calc R . .
C20' C 1.8780(4) 0.9116(3) 0.5373(3) 0.0336(10) Uani 1 1 d . . .
H20' H 1.9628 0.9328 0.5882 0.040 Uiso 1 1 calc R . .
C21' C 1.8236(4) 0.9766(3) 0.5491(3) 0.0353(10) Uani 1 1 d . . .
H21' H 1.8708 1.0417 0.6083 0.042 Uiso 1 1 calc R . .
C22' C 1.7007(4) 0.9457(3) 0.4744(3) 0.0335(10) Uani 1 1 d . . .
H22' H 1.6642 0.9907 0.4808 0.040 Uiso 1 1 calc R . .
C23' C 1.6304(4) 0.8479(3) 0.3895(3) 0.0299(9) Uani 1 1 d . . .
H23' H 1.5454 0.8267 0.3391 0.036 Uiso 1 1 calc R . .
N1 N 1.3295(4) 0.3774(3) 0.4315(3) 0.0410(9) Uani 1 1 d . . .
H1NA H 1.246(5) 0.351(4) 0.430(4) 0.065(16) Uiso 1 1 d . . .
H1NB H 1.384(6) 0.393(5) 0.504(5) 0.09(2) Uiso 1 1 d . . .
C1G C 1.3408(5) 0.2927(4) 0.3707(4) 0.0557(14) Uani 1 1 d . . .
H1G1 H 1.3232 0.2290 0.3994 0.067 Uiso 1 1 calc R . .
H1G2 H 1.4302 0.3258 0.3754 0.067 Uiso 1 1 calc R . .
C2G C 1.2431(5) 0.2544(4) 0.2595(4) 0.0538(14) Uani 1 1 d . . .
H2G1 H 1.2628 0.3185 0.2314 0.065 Uiso 1 1 calc R . .
H2G2 H 1.1546 0.2247 0.2562 0.065 Uiso 1 1 calc R . .
C3G C 1.2452(5) 0.1617(4) 0.1903(4) 0.0621(16) Uani 1 1 d . . .
H3G1 H 1.3346 0.1892 0.1964 0.074 Uiso 1 1 calc R . .
H3G2 H 1.2188 0.0948 0.2144 0.074 Uiso 1 1 calc R . .
N2 N 1.1535(4) 0.1332(4) 0.0806(4) 0.0501(11) Uani 1 1 d . . .
H2NA H 1.179(5) 0.196(4) 0.054(4) 0.055(15) Uiso 1 1 d . . .
H2NB H 1.060(7) 0.111(5) 0.084(5) 0.11(2) Uiso 1 1 d . . .
H2NC H 1.150(6) 0.069(6) 0.030(5) 0.11(2) 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
_geom_angle_publ_flag
O1 C1 C2 120.7(3) . . ?
O1 C1 C12 120.3(3) . . ?
C2 C1 C12 119.0(3) . . ?
C5 O2 C6 117.5(3) . . ?
C26 C2 C1 120.0(4) . . ?
C26 C2 C3 121.1(3) . . ?
C1 C2 C3 118.3(3) . . ?
C9 O3 C8 117.7(3) . . ?
C2 C3 C4 111.9(3) . . ?
C9' O4 C8' 117.2(3) . . ?
C5 C4 C16 118.1(4) . . ?
C5 C4 C3 120.8(3) . . ?
C16 C4 C3 121.0(4) . . ?
O2 C5 C4 115.7(3) . . ?
O2 C5 C19 123.0(4) . . ?
C4 C5 C19 121.3(4) . . ?
O2 C6 C7 108.0(3) . . ?
C8 C7 C6 114.1(3) 2_755 . ?
O3 C8 C7 107.8(3) . 2_755 ?
O3 C9 C20 123.4(4) . . ?
O3 C9 C10 114.9(3) . . ?
C20 C9 C10 121.7(3) . . ?
C23 C10 C9 117.2(3) . . ?
C23 C10 C11 122.6(3) . . ?
C9 C10 C11 120.1(3) . . ?
C12 C11 C10 113.8(3) . . ?
C24 C12 C1 118.6(4) . . ?
C24 C12 C11 121.8(3) . . ?
C1 C12 C11 119.3(3) . . ?
C17 C16 C4 120.7(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 120.8(4) . . ?
C18 C19 C5 118.9(4) . . ?
C21 C20 C9 118.7(4) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 119.1(4) . . ?
C22 C23 C10 122.2(4) . . ?
C25 C24 C12 122.4(4) . . ?
C24 C25 C26 118.6(4) . . ?
C2 C26 C25 121.3(4) . . ?
O1' C1' C2' 121.7(3) . . ?
O1' C1' C12' 117.0(3) . . ?
C2' C1' C12' 121.1(3) . . ?
C5' O2' C6' 116.5(3) . . ?
C15' C2' C1' 117.6(3) . . ?
C15' C2' C3' 121.2(3) . . ?
C1' C2' C3' 120.5(3) . . ?
C2' C3' C4' 111.4(3) . . ?
C16' C4' C5' 116.8(4) . . ?
C16' C4' C3' 121.3(3) . . ?
C5' C4' C3' 121.9(3) . . ?
O2' C5' C19' 123.7(3) . . ?
O2' C5' C4' 115.7(3) . . ?
C19' C5' C4' 120.6(4) . . ?
O2' C6' C7' 108.5(3) . . ?
C6' C7' C8' 114.4(3) . 2_866 ?
O4 C8' C7' 106.9(3) . 2_866 ?
O4 C9' C20' 123.6(3) . . ?
O4 C9' C10' 115.3(3) . . ?
C20' C9' C10' 121.1(4) . . ?
C23' C10' C9' 117.9(4) . . ?
C23' C10' C11' 122.0(3) . . ?
C9' C10' C11' 120.2(3) . . ?
C12' C11' C10' 113.7(3) . . ?
C13' C12' C1' 118.3(3) . . ?
C13' C12' C11' 122.1(3) . . ?
C1' C12' C11' 119.5(3) . . ?
C12' C13' C14' 121.1(4) . . ?
C15' C14' C13' 119.7(3) . . ?
C14' C15' C2' 121.9(3) . . ?
C17' C16' C4' 123.1(4) . . ?
C18' C17' C16' 119.0(4) . . ?
C17' C18' C19' 120.1(4) . . ?
C18' C19' C5' 120.2(4) . . ?
C9' C20' C21' 119.9(4) . . ?
C22' C21' C20' 119.7(4) . . ?
C21' C22' C23' 119.7(4) . . ?
C10' C23' C22' 121.6(4) . . ?
N1 C1G C2G 107.5(4) . . ?
C1G C2G C3G 110.9(4) . . ?
N2 C3G C2G 108.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.330(4) . ?
C1 C2 1.412(5) . ?
C1 C12 1.415(5) . ?
O2 C5 1.377(4) . ?
O2 C6 1.428(4) . ?
C2 C26 1.376(5) . ?
C2 C3 1.512(5) . ?
O3 C9 1.374(4) . ?
O3 C8 1.438(4) . ?
C3 C4 1.516(5) . ?
O4 C9' 1.377(4) . ?
O4 C8' 1.432(4) . ?
C4 C5 1.388(6) . ?
C4 C16 1.400(5) . ?
C5 C19 1.400(5) . ?
C6 C7 1.509(5) . ?
C7 C8 1.506(5) 2_755 ?
C8 C7 1.506(5) 2_755 ?
C9 C20 1.396(5) . ?
C9 C10 1.397(5) . ?
C10 C23 1.389(5) . ?
C10 C11 1.524(5) . ?
C11 C12 1.496(5) . ?
C12 C24 1.390(5) . ?
C16 C17 1.395(6) . ?
C17 C18 1.369(6) . ?
C18 C19 1.388(6) . ?
C20 C21 1.386(6) . ?
C21 C22 1.381(6) . ?
C22 C23 1.385(5) . ?
C24 C25 1.377(6) . ?
C25 C26 1.393(6) . ?
O1' C1' 1.362(4) . ?
C1' C2' 1.406(5) . ?
C1' C12' 1.408(5) . ?
O2' C5' 1.375(4) . ?
O2' C6' 1.440(4) . ?
C2' C15' 1.388(5) . ?
C2' C3' 1.508(5) . ?
C3' C4' 1.520(5) . ?
C4' C16' 1.382(5) . ?
C4' C5' 1.413(5) . ?
C5' C19' 1.389(5) . ?
C6' C7' 1.506(5) . ?
C7' C8' 1.506(5) 2_866 ?
C8' C7' 1.506(5) 2_866 ?
C9' C20' 1.390(5) . ?
C9' C10' 1.396(5) . ?
C10' C23' 1.388(5) . ?
C10' C11' 1.529(5) . ?
C11' C12' 1.495(5) . ?
C12' C13' 1.383(5) . ?
C13' C14' 1.384(5) . ?
C14' C15' 1.373(5) . ?
C16' C17' 1.381(6) . ?
C17' C18' 1.380(6) . ?
C18' C19' 1.385(6) . ?
C20' C21' 1.396(6) . ?
C21' C22' 1.381(6) . ?
C22' C23' 1.396(5) . ?
N1 C1G 1.481(6) . ?
C1G C2G 1.482(7) . ?
C2G C3G 1.561(7) . ?
C3G N2 1.464(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2NB O1 1.11(7) 1.53(7) 2.603(5) 160(5) .
O1' H1'O N1 0.95(6) 1.70(6) 2.640(5) 166(5) .
N1 H1NB O1' 0.96(6) 2.07(6) 2.966(5) 154(5) 2_866
N2 H2NC O1 1.06(7) 1.61(7) 2.621(5) 157(5) 2_755
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C26 -180.0(3) . . . . ?
C12 C1 C2 C26 2.2(5) . . . . ?
O1 C1 C2 C3 8.2(5) . . . . ?
C12 C1 C2 C3 -169.6(3) . . . . ?
C26 C2 C3 C4 -103.4(4) . . . . ?
C1 C2 C3 C4 68.4(4) . . . . ?
C2 C3 C4 C5 -160.5(3) . . . . ?
C2 C3 C4 C16 22.5(5) . . . . ?
C6 O2 C5 C4 -179.0(3) . . . . ?
C6 O2 C5 C19 -0.1(5) . . . . ?
C16 C4 C5 O2 174.9(3) . . . . ?
C3 C4 C5 O2 -2.1(5) . . . . ?
C16 C4 C5 C19 -4.1(6) . . . . ?
C3 C4 C5 C19 178.9(3) . . . . ?
C5 O2 C6 C7 169.8(3) . . . . ?
O2 C6 C7 C8 51.5(4) . . . 2_755 ?
C9 O3 C8 C7 -175.3(3) . . . 2_755 ?
C8 O3 C9 C20 6.1(5) . . . . ?
C8 O3 C9 C10 -172.9(3) . . . . ?
O3 C9 C10 C23 -178.0(3) . . . . ?
C20 C9 C10 C23 3.0(6) . . . . ?
O3 C9 C10 C11 2.5(5) . . . . ?
C20 C9 C10 C11 -176.6(4) . . . . ?
C23 C10 C11 C12 -12.5(5) . . . . ?
C9 C10 C11 C12 167.0(3) . . . . ?
O1 C1 C12 C24 -179.3(3) . . . . ?
C2 C1 C12 C24 -1.5(5) . . . . ?
O1 C1 C12 C11 -4.3(5) . . . . ?
C2 C1 C12 C11 173.5(3) . . . . ?
C10 C11 C12 C24 98.9(4) . . . . ?
C10 C11 C12 C1 -75.9(4) . . . . ?
C5 C4 C16 C17 1.3(6) . . . . ?
C3 C4 C16 C17 178.3(4) . . . . ?
C4 C16 C17 C18 2.0(6) . . . . ?
C16 C17 C18 C19 -2.6(6) . . . . ?
C17 C18 C19 C5 -0.2(6) . . . . ?
O2 C5 C19 C18 -175.4(4) . . . . ?
C4 C5 C19 C18 3.6(6) . . . . ?
O3 C9 C20 C21 178.2(4) . . . . ?
C10 C9 C20 C21 -2.8(6) . . . . ?
C9 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C21 C22 C23 C10 -1.8(6) . . . . ?
C9 C10 C23 C22 -0.7(6) . . . . ?
C11 C10 C23 C22 178.9(4) . . . . ?
C1 C12 C24 C25 -0.3(5) . . . . ?
C11 C12 C24 C25 -175.2(3) . . . . ?
C12 C24 C25 C26 1.4(5) . . . . ?
C1 C2 C26 C25 -1.2(5) . . . . ?
C3 C2 C26 C25 170.5(3) . . . . ?
C24 C25 C26 C2 -0.6(5) . . . . ?
O1' C1' C2' C15' -179.6(3) . . . . ?
C12' C1' C2' C15' 5.4(5) . . . . ?
O1' C1' C2' C3' 9.3(5) . . . . ?
C12' C1' C2' C3' -165.7(3) . . . . ?
C15' C2' C3' C4' -111.7(4) . . . . ?
C1' C2' C3' C4' 59.2(4) . . . . ?
C2' C3' C4' C16' 20.9(5) . . . . ?
C2' C3' C4' C5' -157.7(3) . . . . ?
C6' O2' C5' C19' 2.4(5) . . . . ?
C6' O2' C5' C4' -178.3(3) . . . . ?
C16' C4' C5' O2' 176.3(3) . . . . ?
C3' C4' C5' O2' -5.0(5) . . . . ?
C16' C4' C5' C19' -4.5(5) . . . . ?
C3' C4' C5' C19' 174.3(3) . . . . ?
C5' O2' C6' C7' 177.5(3) . . . . ?
O2' C6' C7' C8' 61.5(4) . . . 2_866 ?
C9' O4 C8' C7' -178.3(3) . . . 2_866 ?
C8' O4 C9' C20' 8.9(5) . . . . ?
C8' O4 C9' C10' -170.7(3) . . . . ?
O4 C9' C10' C23' -177.5(3) . . . . ?
C20' C9' C10' C23' 2.8(5) . . . . ?
O4 C9' C10' C11' 2.4(5) . . . . ?
C20' C9' C10' C11' -177.3(4) . . . . ?
C23' C10' C11' C12' -16.9(5) . . . . ?
C9' C10' C11' C12' 163.2(3) . . . . ?
O1' C1' C12' C13' 179.9(3) . . . . ?
C2' C1' C12' C13' -4.9(5) . . . . ?
O1' C1' C12' C11' -5.1(5) . . . . ?
C2' C1' C12' C11' 170.1(3) . . . . ?
C10' C11' C12' C13' 95.8(4) . . . . ?
C10' C11' C12' C1' -79.0(4) . . . . ?
C1' C12' C13' C14' 1.2(5) . . . . ?
C11' C12' C13' C14' -173.7(3) . . . . ?
C12' C13' C14' C15' 1.9(6) . . . . ?
C13' C14' C15' C2' -1.3(6) . . . . ?
C1' C2' C15' C14' -2.3(5) . . . . ?
C3' C2' C15' C14' 168.7(3) . . . . ?
C5' C4' C16' C17' 3.6(6) . . . . ?
C3' C4' C16' C17' -175.1(4) . . . . ?
C4' C16' C17' C18' -0.4(6) . . . . ?
C16' C17' C18' C19' -2.2(6) . . . . ?
C17' C18' C19' C5' 1.3(6) . . . . ?
O2' C5' C19' C18' -178.7(3) . . . . ?
C4' C5' C19' C18' 2.1(6) . . . . ?
O4 C9' C20' C21' 178.5(4) . . . . ?
C10' C9' C20' C21' -1.9(6) . . . . ?
C9' C20' C21' C22' -0.5(6) . . . . ?
C20' C21' C22' C23' 2.0(6) . . . . ?
C9' C10' C23' C22' -1.4(6) . . . . ?
C11' C10' C23' C22' 178.7(4) . . . . ?
C21' C22' C23' C10' -1.0(6) . . . . ?
N1 C1G C2G C3G -178.1(4) . . . . ?
C1G C2G C3G N2 -176.1(4) . . . . ?
