#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504773.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_4504773
loop_
_publ_author_name
'Trivedi, Darshak R.'
'Ballabh, Amar'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Noncovalent Syntheses of Supramolecular Organo Gelators
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              763
_journal_paper_doi               10.1021/cg050590i
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C34 H42 N2 O6'
_chemical_formula_weight         574.70
_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                 107.853(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9159(17)
_cell_length_b                   9.1832(11)
_cell_length_c                   23.998(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3128.9(6)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SMART 3'
_computing_molecular_graphics    'PLATON, 'MERCURY 1.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11763
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <10
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.893
_exptl_crystal_size_mid          0.728
_exptl_crystal_size_min          0.719
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0719
_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)+(0.1090P)²+3.0116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                3327
_reflns_number_total             4057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050590isi20051107_015535.cif
_cod_data_source_block           dt024m
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2(1)/C'
_cod_database_code               4504773
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
O1 O 0.40554(16) 1.1532(3) 0.27872(13) 0.0545(7) Uani 1 1 d .
O2 O 0.43593(16) 0.9172(2) 0.27952(11) 0.0470(7) Uani 1 1 d .
O3 O 0.17715(16) 1.0344(2) 0.28256(10) 0.0412(6) Uani 1 1 d .
O4 O 0.2318(2) 0.8126(3) 0.28857(19) 0.0957(13) Uani 1 1 d .
C1 C 0.3972(2) 1.0244(4) 0.29519(17) 0.0431(9) Uani 1 1 d .
C2 C 0.2422(3) 0.9422(4) 0.30027(17) 0.0418(9) Uani 1 1 d .
C3 C 0.3390(2) 0.9986(4) 0.33685(17) 0.0480(9) Uani 1 1 d .
C4 C 0.3873(4) 0.9015(7) 0.3899(2) 0.100(2) Uani 1 1 d .
H4A H 0.3504 0.8139 0.3929 0.120 Uiso 1 1 calc R
H4B H 0.4529 0.8753 0.3929 0.120 Uiso 1 1 calc R
C5 C 0.3799(5) 1.0202(12) 0.4295(3) 0.175(5) Uani 1 1 d .
H5A H 0.4419 1.0522 0.4557 0.210 Uiso 1 1 calc R
H5B H 0.3367 0.9973 0.4524 0.210 Uiso 1 1 calc R
C6 C 0.3376(3) 1.1266(5) 0.37933(18) 0.0651(12) Uani 1 1 d .
H6A H 0.3795 1.2088 0.3774 0.078 Uiso 1 1 calc R
H6B H 0.2736 1.1611 0.3769 0.078 Uiso 1 1 calc R
O2W O 0.16282(19) 0.5417(3) 0.28361(15) 0.0648(9) Uani 1 1 d .
N1 N 0.0078(2) 0.8975(3) 0.25265(12) 0.0310(7) Uani 1 1 d .
C7 C -0.0026(2) 0.8074(3) 0.19917(14) 0.0368(8) Uani 1 1 d .
H7A H -0.0577 0.7422 0.1926 0.044 Uiso 1 1 calc R
H7B H 0.0542 0.7461 0.2051 0.044 Uiso 1 1 calc R
C8 C -0.0154(2) 0.9026(3) 0.14628(14) 0.0383(8) Uani 1 1 d .
C9 C 0.0589(3) 0.9803(4) 0.13866(15) 0.0461(9) Uani 1 1 d .
H9 H 0.1198 0.9718 0.1664 0.055 Uiso 1 1 calc R
C10 C 0.0447(4) 1.0714(5) 0.09037(18) 0.0634(12) Uani 1 1 d .
H10 H 0.0961 1.1257 0.0856 0.076 Uiso 1 1 calc R
C11 C -0.0417(4) 1.0836(5) 0.04991(18) 0.0719(14) Uani 1 1 d .
H11 H -0.0506 1.1460 0.0171 0.086 Uiso 1 1 calc R
C12 C -0.1152(4) 1.0059(5) 0.05685(19) 0.0728(13) Uani 1 1 d .
H12 H -0.1757 1.0136 0.0286 0.087 Uiso 1 1 calc R
C13 C -0.1021(3) 0.9158(4) 0.10486(17) 0.0575(11) Uani 1 1 d .
H13 H -0.1539 0.8621 0.1093 0.069 Uiso 1 1 calc R
C14 C 0.0069(2) 0.8096(3) 0.30506(14) 0.0358(8) Uani 1 1 d .
H14A H -0.0539 0.7574 0.2966 0.043 Uiso 1 1 calc R
H14B H 0.0578 0.7360 0.3133 0.043 Uiso 1 1 calc R
C15 C 0.0203(3) 0.9043(3) 0.35764(15) 0.0391(9) Uani 1 1 d .
C16 C 0.1072(3) 0.9153(4) 0.39933(17) 0.0512(10) Uani 1 1 d .
H16 H 0.1587 0.8607 0.3949 0.061 Uiso 1 1 calc R
C17 C 0.1207(4) 1.0049(5) 0.44776(19) 0.0701(13) Uani 1 1 d .
H17 H 0.1810 1.0117 0.4762 0.084 Uiso 1 1 calc R
C18 C 0.0460(5) 1.0840(5) 0.4544(2) 0.0825(18) Uani 1 1 d .
H18 H 0.0548 1.1459 0.4873 0.099 Uiso 1 1 calc R
C19 C -0.0408(5) 1.0733(5) 0.4134(2) 0.0827(18) Uani 1 1 d .
H19 H -0.0919 1.1288 0.4179 0.099 Uiso 1 1 calc R
C20 C -0.0550(3) 0.9823(4) 0.36540(18) 0.0581(12) Uani 1 1 d .
H20 H -0.1160 0.9732 0.3379 0.070 Uiso 1 1 calc R
H1N1 H 0.064(3) 0.939(4) 0.2634(14) 0.040(10) Uiso 1 1 d .
H2N1 H -0.043(2) 0.956(4) 0.2428(13) 0.033(9) Uiso 1 1 d .
O1W O 0.2396(2) 0.3001(3) 0.25618(17) 0.0695(10) Uani 1 1 d .
N2 N 0.4477(2) 0.6266(3) 0.26926(14) 0.0430(8) Uani 1 1 d .
C21 C 0.4736(3) 0.5345(4) 0.32270(18) 0.0572(11) Uani 1 1 d .
H21A H 0.4976 0.4400 0.3134 0.069 Uiso 1 1 calc R
H21B H 0.4163 0.5148 0.3340 0.069 Uiso 1 1 calc R
C22 C 0.5459(3) 0.6008(4) 0.3734(2) 0.0641(12) Uani 1 1 d .
C23 C 0.5365(5) 0.5918(6) 0.4289(2) 0.0962(18) Uani 1 1 d .
H23 H 0.4825 0.5451 0.4336 0.115 Uiso 1 1 calc R
C24 C 0.6021(6) 0.6478(8) 0.4771(3) 0.127(3) Uani 1 1 d .
H24 H 0.5935 0.6409 0.5146 0.152 Uiso 1 1 calc R
C25 C 0.6798(6) 0.7132(7) 0.4706(3) 0.115(3) Uani 1 1 d .
H25 H 0.7266 0.7500 0.5040 0.138 Uiso 1 1 calc R
C26 C 0.6917(4) 0.7269(6) 0.4160(3) 0.101(2) Uani 1 1 d .
H26 H 0.7452 0.7763 0.4118 0.121 Uiso 1 1 calc R
C27 C 0.6248(3) 0.6678(5) 0.3671(2) 0.0772(14) Uani 1 1 d .
H27 H 0.6337 0.6737 0.3297 0.093 Uiso 1 1 calc R
C28 C 0.3653(2) 0.5647(4) 0.22286(19) 0.0529(11) Uani 1 1 d .
H28A H 0.3088 0.5715 0.2362 0.063 Uiso 1 1 calc R
H28B H 0.3772 0.4602 0.2178 0.063 Uiso 1 1 calc R
C29 C 0.3450(2) 0.6393(4) 0.16475(18) 0.0476(10) Uani 1 1 d .
C30 C 0.2903(3) 0.7615(4) 0.1519(2) 0.0633(12) Uani 1 1 d .
H30 H 0.2662 0.8021 0.1808 0.076 Uiso 1 1 calc R
C31 C 0.2695(3) 0.8270(5) 0.0978(2) 0.0736(14) Uani 1 1 d .
H31 H 0.2295 0.9100 0.0893 0.088 Uiso 1 1 calc R
C32 C 0.3063(4) 0.7725(6) 0.0564(2) 0.0854(16) Uani 1 1 d .
H32 H 0.2920 0.8178 0.0191 0.102 Uiso 1 1 calc R
C33 C 0.3631(4) 0.6539(8) 0.0686(2) 0.114(2) Uani 1 1 d .
H33 H 0.3906 0.6181 0.0404 0.137 Uiso 1 1 calc R
C34 C 0.3810(3) 0.5850(6) 0.1223(2) 0.0861(17) Uani 1 1 d .
H34 H 0.4186 0.4994 0.1301 0.103 Uiso 1 1 calc R
H1N2 H 0.494(3) 0.634(4) 0.2539(14) 0.037(9) Uiso 1 1 d .
H2N2 H 0.437(3) 0.739(5) 0.2787(18) 0.074(12) Uiso 1 1 d .
H1W1 H 0.301(4) 0.281(5) 0.2624(19) 0.082(15) Uiso 1 1 d .
H2W1 H 0.221(4) 0.237(8) 0.265(3) 0.11(2) Uiso 1 1 d .
H1W2 H 0.190(3) 0.617(5) 0.2881(19) 0.068(14) Uiso 1 1 d .
H2W2 H 0.205(3) 0.467(6) 0.277(2) 0.085(15) 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
O2 O2 C1 0(10) 1 .
O3 O3 C2 0(10) 1 .
O4 O4 C2 0(10) 1 .
O2 C1 O2 0.0(3) 1 .
O2 C1 O1 122.8(3) 1 .
O2 C1 O1 122.8(3) . .
O2 C1 C3 118.6(3) 1 .
O2 C1 C3 118.6(3) . .
O1 C1 C3 118.6(3) . .
O4 C2 O4 0.0(6) 1 .
O4 C2 O3 123.2(4) 1 .
O4 C2 O3 123.2(4) . .
O4 C2 O3 123.2(4) 1 1
O4 C2 O3 123.2(4) . 1
O3 C2 O3 0.0(3) . 1
O4 C2 C3 119.4(3) 1 .
O4 C2 C3 119.4(3) . .
O3 C2 C3 117.4(3) . .
O3 C2 C3 117.4(3) 1 .
C1 C3 C2 107.6(3) . .
C1 C3 C4 114.5(3) . .
C2 C3 C4 113.4(4) . .
C1 C3 C6 115.7(3) . .
C2 C3 C6 115.5(3) . .
C4 C3 C6 89.6(4) . .
C5 C4 C3 89.8(4) . .
C5 C4 H4A 113.7 . .
C3 C4 H4A 113.7 . .
C5 C4 H4B 113.7 . .
C3 C4 H4B 113.7 . .
H4A C4 H4B 110.9 . .
C4 C5 C6 93.5(4) . .
C4 C5 H5A 113.0 . .
C6 C5 H5A 113.0 . .
C4 C5 H5B 113.0 . .
C6 C5 H5B 113.0 . .
H5A C5 H5B 110.4 . .
C5 C6 C3 87.0(4) . .
C5 C6 H6A 114.2 . .
C3 C6 H6A 114.2 . .
C5 C6 H6B 114.2 . .
C3 C6 H6B 114.2 . .
H6A C6 H6B 111.3 . .
H1W2 O2W H2W2 108(4) . .
C7 N1 C14 113.4(2) . .
C7 N1 H1N1 109(2) . .
C14 N1 H1N1 104(2) . .
C7 N1 H2N1 104(2) . .
C14 N1 H2N1 109(2) . .
H1N1 N1 H2N1 118(3) . .
N1 C7 C8 110.9(2) . .
N1 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N1 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C13 C8 C9 118.4(3) . .
C13 C8 C7 120.7(3) . .
C9 C8 C7 120.9(3) . .
C8 C9 C10 120.0(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.9(4) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C10 C11 C12 119.5(4) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 121.2(4) . .
C8 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C15 C14 N1 111.2(2) . .
C15 C14 H14A 109.4 . .
N1 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
N1 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C16 C15 C20 118.9(4) . .
C16 C15 C14 120.6(3) . .
C20 C15 C14 120.5(4) . .
C15 C16 C17 120.9(4) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 119.6(5) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 120.0(4) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.7(4) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C19 C20 C15 119.9(5) . .
C19 C20 H20 120.1 . .
C15 C20 H20 120.1 . .
O1W O1W H1W1 0(10) 1 .
O1W O1W H2W1 0(10) 1 .
H1W1 O1W H2W1 105(6) . .
C21 N2 C28 111.3(3) . .
C21 N2 H1N2 112(2) . .
C28 N2 H1N2 107(2) . .
C21 N2 H2N2 112(2) . .
C28 N2 H2N2 113(2) . .
H1N2 N2 H2N2 101(3) . .
N2 C21 C22 113.9(3) . .
N2 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N2 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C27 C22 C23 118.3(5) . .
C27 C22 C21 121.5(4) . .
C23 C22 C21 120.1(4) . .
C24 C23 C22 122.4(6) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C25 C24 C23 119.0(7) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C26 120.9(6) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C27 119.6(6) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C22 C27 C26 119.8(6) . .
C22 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
N2 C28 C29 113.9(3) . .
N2 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
N2 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C30 C29 C34 118.0(4) . .
C30 C29 C28 121.5(4) . .
C34 C29 C28 120.5(4) . .
C29 C30 C31 121.3(4) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C32 C31 C30 120.0(4) . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C33 C32 C31 120.1(5) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 119.7(5) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C29 C34 C33 120.9(4) . .
C29 C34 H34 119.6 . .
C33 C34 H34 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.264(4) .
O2 O2 0.000(7) 1
O2 C1 1.256(4) .
O3 O3 0.000(5) 1
O3 C2 1.259(4) .
O4 O4 0.000(10) 1
O4 C2 1.222(4) .
C1 O2 1.256(4) 1
C1 C3 1.531(5) .
C2 O4 1.222(4) 1
C2 O3 1.259(4) 1
C2 C3 1.532(5) .
C3 C4 1.540(6) .
C3 C6 1.560(6) .
C4 C5 1.471(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.528(8) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
O2W H1W2 0.79(5) .
O2W H2W2 0.98(5) .
N1 C7 1.495(4) .
N1 C14 1.498(4) .
N1 H1N1 0.89(4) .
N1 H2N1 0.90(4) .
C7 C8 1.504(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.374(5) .
C8 C9 1.377(5) .
C9 C10 1.392(6) .
C9 H9 0.9500 .
C10 C11 1.360(7) .
C10 H10 0.9500 .
C11 C12 1.362(7) .
C11 H11 0.9500 .
C12 C13 1.383(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.495(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.377(5) .
C15 C20 1.392(5) .
C16 C17 1.388(6) .
C16 H16 0.9500 .
C17 C18 1.379(7) .
C17 H17 0.9500 .
C18 C19 1.369(8) .
C18 H18 0.9500 .
C19 C20 1.385(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
O1W O1W 0.000(11) 1
O1W H1W1 0.89(5) .
O1W H2W1 0.70(7) .
N2 C21 1.485(5) .
N2 C28 1.495(5) .
N2 H1N2 0.88(4) .
N2 H2N2 1.08(5) .
C21 C22 1.487(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C27 1.376(7) .
C22 C23 1.382(7) .
C23 C24 1.366(9) .
C23 H23 0.9500 .
C24 C25 1.355(10) .
C24 H24 0.9500 .
C25 C26 1.380(10) .
C25 H25 0.9500 .
C26 C27 1.397(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.499(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.366(5) .
C29 C34 1.382(6) .
C30 C31 1.376(6) .
C30 H30 0.9500 .
C31 C32 1.369(7) .
C31 H31 0.9500 .
C32 C33 1.356(8) .
C32 H32 0.9500 .
C33 C34 1.388(8) .
C33 H33 0.9500 .
C34 H34 0.9500 .
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
N1 H1N1 O3 0.89(4) 1.82(4) 2.714(4) 177(3) 1
N1 H1N1 O4 0.89(4) 2.65(4) 3.279(4) 128(3) 1
N1 H2N1 O2W 0.90(4) 1.87(4) 2.762(4) 168(3) 2
N2 H1N2 O1 0.88(4) 1.90(4) 2.779(4) 179(4) 2_645
N2 H1N2 O2 0.88(4) 2.50(4) 3.054(4) 122(3) 2_645
N2 H2N2 O2 1.08(5) 1.63(5) 2.691(4) 164(4) 1
O1W H1W1 O1 0.89(5) 1.90(5) 2.724(4) 152(4) 1_545
O1W H2W1 O3 0.70(7) 2.06(7) 2.753(4) 172(7) 1_545
O2W H1W2 O4 0.79(5) 1.90(5) 2.681(4) 169(5) 1
O2W H2W2 O1W 0.98(5) 1.73(5) 2.670(4) 158(4) 1
