#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/23/7052308.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_7052308
loop_
_publ_author_name
'Bhuvan Kumar, N. N.'
'Chakravarty, Manab'
'Kumara Swamy, K. C.'
_publ_section_title
;
 Structure and reactivity of tautomeric forms of zwitterionic species
 from the reaction of phosphorus(iii) compounds with electron deficient
 alkenes and alkynes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1614
_journal_paper_doi               10.1039/b605430g
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C26 H48 N6 O5 P2'
_chemical_formula_weight         586.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.500(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5994(4)
_cell_length_b                   15.8414(7)
_cell_length_c                   21.0477(9)
_cell_measurement_temperature    296(2)
_cell_volume                     3199.6(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30311
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9434
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²+2.1891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                4776
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605430g.txt
_cod_data_source_block           compd8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7052308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.85677(6) 0.88353(4) 0.83394(3) 0.02888(17) Uani 1 1 d . . .
P2 P 0.65882(6) 0.82845(4) 0.76195(3) 0.03343(18) Uani 1 1 d . . .
N1 N 0.7733(2) 0.79401(13) 0.82358(9) 0.0342(5) Uani 1 1 d . . .
N2 N 0.7735(2) 0.91583(12) 0.76935(9) 0.0330(5) Uani 1 1 d . . .
N3 N 1.0232(2) 0.88570(13) 0.83976(10) 0.0347(5) Uani 1 1 d . . .
H3 H 1.051(3) 0.9106(17) 0.8706(13) 0.034(7) Uiso 1 1 d . . .
N4 N 0.6988(3) 0.77557(16) 0.69802(11) 0.0420(6) Uani 1 1 d . . .
H4 H 0.774(3) 0.7671(18) 0.6926(14) 0.039(9) Uiso 1 1 d . . .
N5 N 0.4964(4) 0.8710(3) 0.9705(3) 0.137(2) Uani 1 1 d . . .
C1 C 0.7652(3) 0.71405(16) 0.86091(13) 0.0401(6) Uani 1 1 d . . .
C2 C 0.8358(6) 0.6455(2) 0.8247(2) 0.1072(18) Uani 1 1 d . . .
H2A H 0.9327 0.6590 0.8210 0.161 Uiso 1 1 calc R . .
H2B H 0.7932 0.6408 0.7831 0.161 Uiso 1 1 calc R . .
H2C H 0.8266 0.5929 0.8469 0.161 Uiso 1 1 calc R . .
C3 C 0.6148(4) 0.6921(3) 0.8694(2) 0.0925(14) Uani 1 1 d . . .
H3A H 0.5689 0.6869 0.8286 0.139 Uiso 1 1 calc R . .
H3B H 0.5708 0.7358 0.8933 0.139 Uiso 1 1 calc R . .
H3C H 0.6085 0.6396 0.8919 0.139 Uiso 1 1 calc R . .
C4 C 0.8358(5) 0.7262(3) 0.92533(18) 0.0895(14) Uani 1 1 d . . .
H4A H 0.7834 0.7658 0.9497 0.134 Uiso 1 1 calc R . .
H4B H 0.9284 0.7475 0.9199 0.134 Uiso 1 1 calc R . .
H4C H 0.8404 0.6731 0.9473 0.134 Uiso 1 1 calc R . .
C5 C 0.7652(3) 0.99773(16) 0.73460(12) 0.0404(6) Uani 1 1 d . . .
C6 C 0.6134(3) 1.0168(2) 0.71790(17) 0.0629(9) Uani 1 1 d . . .
H6A H 0.5606 1.0176 0.7560 0.094 Uiso 1 1 calc R . .
H6B H 0.5770 0.9740 0.6898 0.094 Uiso 1 1 calc R . .
H6C H 0.6067 1.0708 0.6974 0.094 Uiso 1 1 calc R . .
C7 C 0.8455(3) 0.99000(19) 0.67328(14) 0.0526(7) Uani 1 1 d . . .
H7A H 0.8095 0.9434 0.6488 0.079 Uiso 1 1 calc R . .
H7B H 0.9424 0.9806 0.6834 0.079 Uiso 1 1 calc R . .
H7C H 0.8353 1.0411 0.6491 0.079 Uiso 1 1 calc R . .
C8 C 0.8276(4) 1.06793(18) 0.77574(16) 0.0622(9) Uani 1 1 d . . .
H8A H 0.9214 1.0534 0.7883 0.093 Uiso 1 1 calc R . .
H8B H 0.7729 1.0750 0.8129 0.093 Uiso 1 1 calc R . .
H8C H 0.8277 1.1197 0.7520 0.093 Uiso 1 1 calc R . .
C9 C 1.1377(3) 0.85532(17) 0.79898(12) 0.0373(6) Uani 1 1 d . . .
C10 C 1.2217(4) 0.9322(2) 0.77996(18) 0.0683(10) Uani 1 1 d . . .
H10A H 1.2513 0.9626 0.8174 0.102 Uiso 1 1 calc R . .
H10B H 1.1650 0.9682 0.7533 0.102 Uiso 1 1 calc R . .
H10C H 1.3019 0.9144 0.7572 0.102 Uiso 1 1 calc R . .
C11 C 1.0799(3) 0.80974(19) 0.74082(13) 0.0471(7) Uani 1 1 d . . .
H11A H 1.0207 0.8473 0.7166 0.071 Uiso 1 1 calc R . .
H11B H 1.0270 0.7616 0.7538 0.071 Uiso 1 1 calc R . .
H11C H 1.1554 0.7914 0.7152 0.071 Uiso 1 1 calc R . .
C12 C 1.2284(3) 0.7958(2) 0.83905(15) 0.0626(9) Uani 1 1 d . . .
H12A H 1.1743 0.7478 0.8513 0.094 Uiso 1 1 calc R . .
H12B H 1.2624 0.8248 0.8764 0.094 Uiso 1 1 calc R . .
H12C H 1.3058 0.7772 0.8147 0.094 Uiso 1 1 calc R . .
C13 C 0.5991(3) 0.74197(18) 0.64928(13) 0.0449(7) Uani 1 1 d . . .
C14 C 0.6313(4) 0.7820(2) 0.58595(14) 0.0650(9) Uani 1 1 d . . .
H14A H 0.7258 0.7696 0.5754 0.097 Uiso 1 1 calc R . .
H14B H 0.6193 0.8420 0.5887 0.097 Uiso 1 1 calc R . .
H14C H 0.5693 0.7598 0.5536 0.097 Uiso 1 1 calc R . .
C15 C 0.4498(3) 0.7608(3) 0.66690(17) 0.0778(12) Uani 1 1 d . . .
H15A H 0.4358 0.8208 0.6680 0.117 Uiso 1 1 calc R . .
H15B H 0.4322 0.7373 0.7080 0.117 Uiso 1 1 calc R . .
H15C H 0.3870 0.7361 0.6358 0.117 Uiso 1 1 calc R . .
C16 C 0.6201(4) 0.6462(2) 0.64568(19) 0.0751(11) Uani 1 1 d . . .
H16A H 0.5961 0.6210 0.6854 0.113 Uiso 1 1 calc R . .
H16B H 0.7159 0.6342 0.6372 0.113 Uiso 1 1 calc R . .
H16C H 0.5616 0.6234 0.6122 0.113 Uiso 1 1 calc R . .
C17 C 0.8101(3) 0.94138(18) 0.90455(12) 0.0415(6) Uani 1 1 d . . .
H17A H 0.8339 0.9071 0.9414 0.050 Uiso 1 1 calc R . .
H17B H 0.8665 0.9921 0.9071 0.050 Uiso 1 1 calc R . .
C18 C 0.6564(3) 0.9669(2) 0.90814(15) 0.0594(8) Uani 1 1 d . . .
H18A H 0.6523 1.0229 0.9268 0.071 Uiso 1 1 calc R . .
H18B H 0.6185 0.9712 0.8651 0.071 Uiso 1 1 calc R . .
C19 C 0.5677(3) 0.9129(2) 0.94311(17) 0.0635(9) Uani 1 1 d . . .
O1 O 0.9743(3) 0.11207(13) 0.95209(12) 0.0726(7) Uani 1 1 d . . .
O2 O 1.0477(3) 0.18895(15) 0.87199(11) 0.0673(6) Uani 1 1 d . . .
O3 O 0.7361(4) 0.53792(17) 1.00067(16) 0.1074(11) Uani 1 1 d . . .
O4 O 0.6003(3) 0.45853(17) 1.05237(13) 0.0819(8) Uani 1 1 d . . .
N6 N 0.6954(3) 0.46902(18) 1.01641(14) 0.0635(7) Uani 1 1 d . . .
C20 C 0.9830(3) 0.17913(18) 0.92128(14) 0.0474(7) Uani 1 1 d . . .
C21 C 0.9050(3) 0.25491(17) 0.94688(12) 0.0411(6) Uani 1 1 d . . .
C22 C 0.9482(3) 0.33555(18) 0.93173(14) 0.0499(7) Uani 1 1 d . . .
H22 H 1.0241 0.3425 0.9056 0.060 Uiso 1 1 calc R . .
C23 C 0.8816(3) 0.40531(19) 0.95433(15) 0.0561(8) Uani 1 1 d . . .
H23 H 0.9126 0.4592 0.9445 0.067 Uiso 1 1 calc R . .
O5 O 0.8554(2) 0.02961(17) 0.05447(11) 0.0581(6) Uani 1 1 d . . .
H5A H 0.891(3) -0.015(2) 0.0563(16) 0.051(10) Uiso 1 1 d . . .
H5B H 0.888(7) 0.065(4) 0.012(3) 0.19(3) Uiso 1 1 d . . .
C24 C 0.7675(3) 0.39423(18) 0.99196(13) 0.0476(7) Uani 1 1 d . . .
C25 C 0.7210(3) 0.31543(19) 1.00747(14) 0.0499(7) Uani 1 1 d . . .
H25 H 0.6436 0.3088 1.0327 0.060 Uiso 1 1 calc R . .
C26 C 0.7911(3) 0.24586(18) 0.98503(14) 0.0481(7) Uani 1 1 d . . .
H26 H 0.7611 0.1920 0.9958 0.058 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'
P P 0.1023 0.0942 '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
N3 P1 N1 120.81(11) . . ?
N3 P1 N2 121.39(11) . . ?
N1 P1 N2 86.20(10) . . ?
N3 P1 C17 101.20(12) . . ?
N1 P1 C17 114.56(12) . . ?
N2 P1 C17 113.34(12) . . ?
N4 P2 N1 106.91(12) . . ?
N4 P2 N2 108.24(11) . . ?
N1 P2 N2 78.67(9) . . ?
C1 N1 P1 134.03(17) . . ?
C1 N1 P2 127.52(16) . . ?
P1 N1 P2 97.07(11) . . ?
C5 N2 P1 134.15(17) . . ?
C5 N2 P2 127.70(17) . . ?
P1 N2 P2 96.73(10) . . ?
C9 N3 P1 134.29(18) . . ?
C9 N3 H3 113.0(19) . . ?
P1 N3 H3 112.6(19) . . ?
C13 N4 P2 126.2(2) . . ?
C13 N4 H4 116(2) . . ?
P2 N4 H4 118(2) . . ?
N1 C1 C2 108.5(2) . . ?
N1 C1 C3 108.8(2) . . ?
C2 C1 C3 110.0(3) . . ?
N1 C1 C4 109.6(2) . . ?
C2 C1 C4 110.5(3) . . ?
C3 C1 C4 109.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 108.9(2) . . ?
N2 C5 C8 110.0(2) . . ?
C6 C5 C8 110.3(3) . . ?
N2 C5 C7 108.9(2) . . ?
C6 C5 C7 108.8(2) . . ?
C8 C5 C7 109.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C11 111.1(2) . . ?
N3 C9 C10 107.3(2) . . ?
C11 C9 C10 110.8(2) . . ?
N3 C9 C12 107.5(2) . . ?
C11 C9 C12 110.1(2) . . ?
C10 C9 C12 110.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 108.4(2) . . ?
N4 C13 C15 110.9(2) . . ?
C14 C13 C15 110.4(3) . . ?
N4 C13 C16 107.8(3) . . ?
C14 C13 C16 109.9(3) . . ?
C15 C13 C16 109.4(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 115.6(2) . . ?
C18 C17 H17A 108.4 . . ?
P1 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
P1 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 C17 117.1(3) . . ?
C19 C18 H18A 108.0 . . ?
C17 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
C17 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
N5 C19 C18 179.0(4) . . ?
O3 N6 O4 123.3(3) . . ?
O3 N6 C24 118.2(3) . . ?
O4 N6 C24 118.5(3) . . ?
O2 C20 O1 125.9(3) . . ?
O2 C20 C21 117.5(3) . . ?
O1 C20 C21 116.6(3) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C20 121.9(2) . . ?
C22 C21 C20 119.6(3) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
H5A O5 H5B 111(4) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 N6 119.4(3) . . ?
C23 C24 N6 119.1(3) . . ?
C24 C25 C26 118.8(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
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
P1 N3 1.600(2) . ?
P1 N1 1.641(2) . ?
P1 N2 1.641(2) . ?
P1 C17 1.812(2) . ?
P2 N4 1.639(2) . ?
P2 N1 1.764(2) . ?
P2 N2 1.773(2) . ?
N1 C1 1.494(3) . ?
N2 C5 1.490(3) . ?
N3 C9 1.491(3) . ?
N3 H3 0.80(3) . ?
N4 C13 1.484(3) . ?
N4 H4 0.75(3) . ?
N5 C19 1.123(5) . ?
C1 C2 1.498(5) . ?
C1 C3 1.500(5) . ?
C1 C4 1.512(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.520(4) . ?
C5 C8 1.522(4) . ?
C5 C7 1.526(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C11 1.514(4) . ?
C9 C10 1.521(4) . ?
C9 C12 1.524(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.515(4) . ?
C13 C15 1.519(4) . ?
C13 C16 1.533(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.534(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.426(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O1 C20 1.249(4) . ?
O2 C20 1.233(4) . ?
O3 N6 1.209(4) . ?
O4 N6 1.212(4) . ?
N6 C24 1.472(4) . ?
C20 C21 1.521(4) . ?
C21 C26 1.380(4) . ?
C21 C22 1.383(4) . ?
C22 C23 1.368(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9300 . ?
O5 H5A 0.78(3) . ?
O5 H5B 1.12(7) . ?
C24 C25 1.368(4) . ?
C25 C26 1.381(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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
N3 H3 O5 0.80(3) 2.03(3) 2.824(3) 173(3) 3_766
O5 H5A O1 0.78(3) 2.03(3) 2.782(3) 164(3) 3_756
O5 H5B O1 1.12(7) 1.69(7) 2.789(3) 167(6) 1_554
N4 H4 O2 0.75(3) 2.54(3) 3.188(4) 147(3) 2_756
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141703
