#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/88/4508816.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_4508816
loop_
_publ_author_name
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Cation-Induced Supramolecular Isomerism in the Hydrogen-Bonded Network of
 Secondary Ammonium Monocarboxylate Salts:  A New Class of Organo
 Gelator and Their Structures
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2114
_journal_paper_doi               10.1021/cg060325c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C42 H40 N4 O8'
_chemical_formula_weight         728.78
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   28.927(3)
_cell_length_b                   5.9980(6)
_cell_length_c                   21.499(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3730.2(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 1.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14080
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        <10
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0320
_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)+(0.0576P)²+0.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                4210
_reflns_number_total             4327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060325csup16.cif
_cod_data_source_block           dt0983m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' 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      Pca2(1)
_cod_database_code               4508816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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
N1 N 0.44792(5) 0.5117(3) 0.35466(8) 0.0399(4) Uani 1 1 d
N2 N 0.31083(5) 1.0271(3) 0.21853(8) 0.0402(4) Uani 1 1 d
N3 N 0.22312(8) 0.4870(4) 0.52279(11) 0.0733(6) Uani 1 1 d
N4 N 0.03304(8) -0.0395(4) 0.05162(10) 0.0680(6) Uani 1 1 d
O1 O 0.29571(5) 0.5900(2) 0.26140(7) 0.0555(4) Uani 1 1 d
O2 O 0.29244(5) 0.2794(2) 0.31706(7) 0.0556(4) Uani 1 1 d
O3 O 0.20678(9) 0.5873(4) 0.56637(10) 0.1033(7) Uani 1 1 d
O4 O 0.23751(13) 0.2981(4) 0.52781(11) 0.1419(12) Uani 1 1 d
O5 O -0.03548(5) 0.0518(2) 0.31462(8) 0.0585(4) Uani 1 1 d
O6 O -0.03277(5) -0.2546(2) 0.25766(8) 0.0558(4) Uani 1 1 d
O7 O 0.01989(9) -0.2317(4) 0.04706(10) 0.1009(7) Uani 1 1 d
O8 O 0.04858(10) 0.0627(4) 0.00744(10) 0.1062(7) Uani 1 1 d
C1 C 0.28343(6) 0.4816(3) 0.30825(10) 0.0413(5) Uani 1 1 d
C2 C 0.25606(6) 0.5951(3) 0.35871(10) 0.0397(4) Uani 1 1 d
C3 C 0.25100(7) 0.4909(3) 0.41575(10) 0.0449(5) Uani 1 1 d
C4 C 0.22711(7) 0.5978(3) 0.46253(10) 0.0490(5) Uani 1 1 d
C5 C 0.20754(7) 0.8056(4) 0.45471(13) 0.0564(6) Uani 1 1 d
C6 C 0.21211(7) 0.9065(4) 0.39777(13) 0.0565(6) Uani 1 1 d
C7 C 0.23585(6) 0.8032(3) 0.34993(12) 0.0487(5) Uani 1 1 d
C9 C 0.35916(7) 0.8154(4) 0.40001(13) 0.0556(6) Uani 1 1 d
C10 C 0.33759(8) 0.9424(4) 0.44453(17) 0.0700(7) Uani 1 1 d
C11 C 0.33308(9) 0.8621(5) 0.50394(17) 0.0797(8) Uani 1 1 d
C12 C 0.34974(10) 0.6548(6) 0.51891(14) 0.0762(7) Uani 1 1 d
C13 C 0.37094(8) 0.5268(4) 0.47394(12) 0.0573(6) Uani 1 1 d
C14 C 0.37591(6) 0.6055(3) 0.41382(10) 0.0438(5) Uani 1 1 d
C15 C 0.39761(7) 0.4648(4) 0.36415(11) 0.0480(5) Uani 1 1 d
C16 C 0.47708(7) 0.4589(4) 0.40971(11) 0.0534(5) Uani 1 1 d
C17 C 0.52741(6) 0.4942(3) 0.39675(10) 0.0471(5) Uani 1 1 d
C18 C 0.55371(8) 0.3256(4) 0.37076(12) 0.0610(6) Uani 1 1 d
C19 C 0.60026(8) 0.3573(5) 0.35861(15) 0.0736(7) Uani 1 1 d
C20 C 0.62103(8) 0.5553(5) 0.37313(14) 0.0714(7) Uani 1 1 d
C21 C 0.59539(9) 0.7226(4) 0.39863(16) 0.0762(8) Uani 1 1 d
C22 C 0.54886(8) 0.6928(4) 0.41020(13) 0.0627(6) Uani 1 1 d
C23 C -0.02378(6) -0.0533(3) 0.26737(10) 0.0410(4) Uani 1 1 d
C24 C 0.00317(6) 0.0640(3) 0.21684(10) 0.0396(4) Uani 1 1 d
C25 C 0.00750(6) -0.0386(3) 0.15940(10) 0.0430(5) Uani 1 1 d
C26 C 0.03040(7) 0.0708(4) 0.11228(11) 0.0507(5) Uani 1 1 d
C27 C 0.04975(8) 0.2779(4) 0.11998(13) 0.0597(6) Uani 1 1 d
C28 C 0.04621(7) 0.3774(4) 0.17754(13) 0.0607(7) Uani 1 1 d
C29 C 0.02307(7) 0.2719(3) 0.22587(12) 0.0496(5) Uani 1 1 d
C31 C 0.20357(7) 1.1978(4) 0.20932(13) 0.0647(6) Uani 1 1 d
C32 C 0.15834(8) 1.1581(5) 0.22512(15) 0.0750(7) Uani 1 1 d
C33 C 0.13865(8) 0.9544(5) 0.21433(15) 0.0734(7) Uani 1 1 d
C34 C 0.16432(8) 0.7883(5) 0.18755(14) 0.0687(7) Uani 1 1 d
C35 C 0.20999(8) 0.8262(4) 0.17139(12) 0.0591(5) Uani 1 1 d
C36 C 0.22995(7) 1.0319(3) 0.18188(10) 0.0488(5) Uani 1 1 d
C37 C 0.27958(7) 1.0736(4) 0.16509(12) 0.0548(5) Uani 1 1 d
C38 C 0.36042(7) 1.0790(4) 0.20500(12) 0.0522(5) Uani 1 1 d
C39 C 0.38170(6) 0.9343(3) 0.15579(10) 0.0446(5) Uani 1 1 d
C40 C 0.39892(7) 0.7259(3) 0.17177(14) 0.0577(6) Uani 1 1 d
C41 C 0.41992(8) 0.5934(4) 0.12833(18) 0.0744(8) Uani 1 1 d
C42 C 0.42424(9) 0.6616(6) 0.06913(19) 0.0839(9) Uani 1 1 d
C43 C 0.40726(10) 0.8662(6) 0.05158(15) 0.0825(9) Uani 1 1 d
C44 C 0.38608(8) 1.0038(4) 0.09532(12) 0.0600(6) Uani 1 1 d
H2N2 H 0.3044(7) 1.124(4) 0.2532(12) 0.054(6) Uiso 1 1 d
H2N1 H 0.3089(7) 0.884(4) 0.2296(11) 0.046(6) Uiso 1 1 d
H1N1 H 0.4504(8) 0.649(4) 0.3448(12) 0.054(6) Uiso 1 1 d
H1N2 H 0.4562(7) 0.416(4) 0.3189(12) 0.053(6) Uiso 1 1 d
H3 H 0.2623(8) 0.343(4) 0.4214(12) 0.064(7) Uiso 1 1 d
H5 H 0.1909(8) 0.876(4) 0.4884(13) 0.064(7) Uiso 1 1 d
H6 H 0.1983(7) 1.052(4) 0.3940(12) 0.057(6) Uiso 1 1 d
H7 H 0.2394(8) 0.876(4) 0.3093(14) 0.059(6) Uiso 1 1 d
H9 H 0.3627(8) 0.879(4) 0.3573(15) 0.076(8) Uiso 1 1 d
H10 H 0.3245(8) 1.085(4) 0.4344(13) 0.067(7) Uiso 1 1 d
H11 H 0.3177(12) 0.957(7) 0.531(2) 0.118(12) Uiso 1 1 d
H12 H 0.3467(10) 0.589(4) 0.5571(18) 0.089(9) Uiso 1 1 d
H13 H 0.3792(9) 0.374(5) 0.4817(14) 0.072(7) Uiso 1 1 d
H15A H 0.3950(7) 0.308(4) 0.3729(11) 0.054(6) Uiso 1 1 d
H15B H 0.3805(8) 0.486(4) 0.3231(14) 0.066(7) Uiso 1 1 d
H16A H 0.4668(8) 0.548(4) 0.4411(14) 0.064(7) Uiso 1 1 d
H16B H 0.4715(9) 0.298(5) 0.4185(14) 0.077(8) Uiso 1 1 d
H18 H 0.5406(8) 0.182(4) 0.3633(12) 0.065(7) Uiso 1 1 d
H19 H 0.6182(10) 0.232(5) 0.3442(15) 0.088(9) Uiso 1 1 d
H20 H 0.6556(10) 0.580(4) 0.3678(14) 0.083(8) Uiso 1 1 d
H21 H 0.6103(10) 0.871(5) 0.4126(14) 0.083(8) Uiso 1 1 d
H22 H 0.5325(9) 0.812(4) 0.4279(13) 0.071(7) Uiso 1 1 d
H25 H -0.0058(6) -0.181(3) 0.1517(10) 0.039(5) Uiso 1 1 d
H27 H 0.0673(9) 0.341(4) 0.0826(15) 0.085(8) Uiso 1 1 d
H28 H 0.0611(8) 0.515(4) 0.1857(12) 0.067(7) Uiso 1 1 d
H29 H 0.0201(7) 0.340(4) 0.2687(12) 0.051(5) Uiso 1 1 d
H31 H 0.2173(9) 1.341(5) 0.2186(13) 0.073(7) Uiso 1 1 d
H32 H 0.1419(11) 1.273(5) 0.2434(15) 0.088(9) Uiso 1 1 d
H33 H 0.1080(10) 0.929(4) 0.2262(13) 0.081(8) Uiso 1 1 d
H34 H 0.1499(8) 0.637(4) 0.1832(12) 0.067(7) Uiso 1 1 d
H35 H 0.2272(8) 0.708(4) 0.1537(12) 0.062(6) Uiso 1 1 d
H37A H 0.2894(8) 0.984(4) 0.1302(14) 0.067(7) Uiso 1 1 d
H37B H 0.2853(8) 1.223(4) 0.1542(13) 0.068(7) Uiso 1 1 d
H38A H 0.3611(7) 1.234(4) 0.1905(12) 0.060(6) Uiso 1 1 d
H38B H 0.3776(9) 1.061(4) 0.2487(14) 0.075(7) Uiso 1 1 d
H40 H 0.3954(8) 0.677(4) 0.2152(14) 0.063(7) Uiso 1 1 d
H41 H 0.4322(11) 0.441(5) 0.1420(16) 0.098(9) Uiso 1 1 d
H42 H 0.4387(11) 0.565(6) 0.0430(17) 0.096(10) Uiso 1 1 d
H43 H 0.4070(11) 0.912(5) 0.013(2) 0.100(11) Uiso 1 1 d
H44 H 0.3757(8) 1.140(4) 0.0854(12) 0.056(7) 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'
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'
H H 0.0000 0.0000 '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
C16 N1 C15 113.76(17) .
C16 N1 H1N1 110.9(16) .
C15 N1 H1N1 107.2(15) .
C16 N1 H1N2 110.9(13) .
C15 N1 H1N2 103.4(13) .
H1N1 N1 H1N2 110(2) .
C37 N2 C38 113.15(17) .
C37 N2 H2N2 111.4(13) .
C38 N2 H2N2 102.0(13) .
C37 N2 H2N1 110.3(14) .
C38 N2 H2N1 108.2(13) .
H2N2 N2 H2N1 111(2) .
O3 N3 O4 122.0(2) .
O3 N3 C4 119.4(2) .
O4 N3 C4 118.5(2) .
O8 N4 O7 122.0(3) .
O8 N4 C26 119.1(2) .
O7 N4 C26 118.9(2) .
O1 O1 C1 0(10) 1
O1 C1 O1 0.00(15) 1
O1 C1 O2 124.40(19) 1
O1 C1 O2 124.40(19) .
O1 C1 C2 119.67(16) 1
O1 C1 C2 119.67(16) .
O2 C1 C2 115.93(18) .
C3 C2 C7 118.75(18) .
C3 C2 C1 119.34(16) .
C7 C2 C1 121.91(19) .
C4 C3 C2 119.30(17) .
C4 C3 H3 120.8(15) .
C2 C3 H3 119.7(16) .
C3 C4 C5 122.5(2) .
C3 C4 N3 118.36(18) .
C5 C4 N3 119.15(19) .
C6 C5 C4 117.9(2) .
C6 C5 H5 121.6(15) .
C4 C5 H5 120.5(15) .
C5 C6 C7 120.9(2) .
C5 C6 H6 115.8(15) .
C7 C6 H6 123.3(15) .
C6 C7 C2 120.6(2) .
C6 C7 H7 120.9(13) .
C2 C7 H7 118.4(13) .
C10 C9 C14 121.0(3) .
C10 C9 H9 118.4(15) .
C14 C9 H9 120.6(15) .
C11 C10 C9 119.8(3) .
C11 C10 H10 119.1(17) .
C9 C10 H10 121.0(17) .
C10 C11 C12 120.2(3) .
C10 C11 H11 115(3) .
C12 C11 H11 125(3) .
C11 C12 C13 119.8(3) .
C11 C12 H12 124.6(19) .
C13 C12 H12 115.6(19) .
C12 C13 C14 120.7(2) .
C12 C13 H13 121.2(18) .
C14 C13 H13 117.6(18) .
C9 C14 C13 118.4(2) .
C9 C14 C15 120.5(2) .
C13 C14 C15 121.10(19) .
N1 C15 C14 113.48(16) .
N1 C15 H15A 106.7(12) .
C14 C15 H15A 112.2(14) .
N1 C15 H15B 109.3(14) .
C14 C15 H15B 110.2(14) .
H15A C15 H15B 104.6(19) .
N1 C16 C17 111.90(18) .
N1 C16 H16A 106.1(16) .
C17 C16 H16A 111.8(15) .
N1 C16 H16B 105.4(17) .
C17 C16 H16B 109.2(15) .
H16A C16 H16B 112(2) .
C22 C17 C18 118.08(19) .
C22 C17 C16 121.5(2) .
C18 C17 C16 120.4(2) .
C17 C18 C19 120.7(2) .
C17 C18 H18 120.7(14) .
C19 C18 H18 118.5(14) .
C20 C19 C18 120.3(2) .
C20 C19 H19 120.9(17) .
C18 C19 H19 118.5(17) .
C21 C20 C19 119.5(2) .
C21 C20 H20 118.2(15) .
C19 C20 H20 122.3(15) .
C20 C21 C22 120.5(2) .
C20 C21 H21 121.6(15) .
C22 C21 H21 117.8(15) .
C17 C22 C21 121.0(2) .
C17 C22 H22 121.4(15) .
C21 C22 H22 117.6(15) .
O5 C23 O6 124.68(19) .
O5 C23 C24 119.48(16) .
O6 C23 C24 115.84(17) .
C25 C24 C29 119.12(18) .
C25 C24 C23 118.73(15) .
C29 C24 C23 122.14(19) .
C26 C25 C24 119.18(18) .
C26 C25 H25 119.6(12) .
C24 C25 H25 121.2(12) .
C27 C26 C25 122.6(2) .
C27 C26 N4 119.66(19) .
C25 C26 N4 117.72(19) .
C26 C27 C28 118.0(2) .
C26 C27 H27 116.1(16) .
C28 C27 H27 125.8(16) .
C27 C28 C29 120.7(2) .
C27 C28 H28 120.6(16) .
C29 C28 H28 118.5(16) .
C24 C29 C28 120.3(2) .
C24 C29 H29 117.0(12) .
C28 C29 H29 122.6(12) .
C32 C31 C36 120.4(2) .
C32 C31 H31 119.6(15) .
C36 C31 H31 120.0(15) .
C33 C32 C31 120.7(3) .
C33 C32 H32 121.6(18) .
C31 C32 H32 117.7(18) .
C32 C33 C34 119.7(2) .
C32 C33 H33 119.6(17) .
C34 C33 H33 120.7(17) .
C33 C34 C35 120.2(2) .
C33 C34 H34 118.1(14) .
C35 C34 H34 121.5(14) .
C36 C35 C34 120.3(2) .
C36 C35 H35 120.9(14) .
C34 C35 H35 118.8(14) .
C35 C36 C31 118.7(2) .
C35 C36 C37 120.6(2) .
C31 C36 C37 120.6(2) .
N2 C37 C36 111.34(18) .
N2 C37 H37A 108.4(15) .
C36 C37 H37A 112.1(15) .
N2 C37 H37B 105.3(15) .
C36 C37 H37B 112.7(14) .
H37A C37 H37B 107(2) .
N2 C38 C39 114.21(16) .
N2 C38 H38A 106.1(13) .
C39 C38 H38A 108.4(15) .
N2 C38 H38B 104.7(14) .
C39 C38 H38B 111.7(15) .
H38A C38 H38B 112(2) .
C44 C39 C40 118.4(2) .
C44 C39 C38 122.0(2) .
C40 C39 C38 119.6(2) .
C41 C40 C39 120.9(3) .
C41 C40 H40 121.4(14) .
C39 C40 H40 117.8(14) .
C42 C41 C40 120.8(3) .
C42 C41 H41 120.8(19) .
C40 C41 H41 118.5(19) .
C41 C42 C43 119.9(3) .
C41 C42 H42 116(2) .
C43 C42 H42 124(2) .
C42 C43 C44 120.1(3) .
C42 C43 H43 123(2) .
C44 C43 H43 117(2) .
C39 C44 C43 120.0(3) .
C39 C44 H44 118.1(16) .
C43 C44 H44 121.8(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C16 1.488(3) .
N1 C15 1.496(3) .
N1 H1N1 0.85(3) .
N1 H1N2 0.99(3) .
N2 C37 1.488(3) .
N2 C38 1.496(3) .
N2 H2N2 0.96(3) .
N2 H2N1 0.89(2) .
N3 O3 1.210(3) .
N3 O4 1.212(3) .
N3 C4 1.461(3) .
N4 O8 1.217(3) .
N4 O7 1.218(3) .
N4 C26 1.464(3) .
O1 O1 0.000(5) 1
O1 C1 1.250(3) .
O2 C1 1.255(2) .
O5 C23 1.242(3) .
O6 C23 1.252(2) .
C1 O1 1.250(3) 1
C1 C2 1.506(3) .
C2 C3 1.384(3) .
C2 C7 1.391(3) .
C3 C4 1.379(3) .
C3 H3 0.95(2) .
C4 C5 1.379(3) .
C5 C6 1.372(4) .
C5 H5 0.97(3) .
C6 C7 1.383(3) .
C6 H6 0.96(2) .
C7 H7 0.98(3) .
C9 C10 1.373(4) .
C9 C14 1.381(3) .
C9 H9 1.00(3) .
C10 C11 1.371(5) .
C10 H10 0.96(3) .
C11 C12 1.372(4) .
C11 H11 0.93(4) .
C12 C13 1.379(4) .
C12 H12 0.92(4) .
C13 C14 1.384(3) .
C13 H13 0.96(3) .
C14 C15 1.499(3) .
C15 H15A 0.96(2) .
C15 H15B 1.02(3) .
C16 C17 1.497(3) .
C16 H16A 0.91(3) .
C16 H16B 1.00(3) .
C17 C22 1.374(3) .
C17 C18 1.383(3) .
C18 C19 1.385(4) .
C18 H18 0.96(2) .
C19 C20 1.367(4) .
C19 H19 0.96(3) .
C20 C21 1.363(4) .
C20 H20 1.02(3) .
C21 C22 1.380(4) .
C21 H21 1.03(3) .
C22 H22 0.94(3) .
C23 C24 1.511(3) .
C24 C25 1.385(3) .
C24 C29 1.387(3) .
C25 C26 1.377(3) .
C25 H25 0.95(2) .
C26 C27 1.373(3) .
C27 C28 1.378(4) .
C27 H27 1.02(3) .
C28 C29 1.388(3) .
C28 H28 0.94(3) .
C29 H29 1.01(3) .
C31 C32 1.372(4) .
C31 C36 1.386(3) .
C31 H31 0.97(3) .
C32 C33 1.368(4) .
C32 H32 0.93(3) .
C33 C34 1.369(4) .
C33 H33 0.93(3) .
C34 C35 1.385(4) .
C34 H34 1.00(2) .
C35 C36 1.381(3) .
C35 H35 0.95(3) .
C36 C37 1.501(3) .
C37 H37A 0.97(3) .
C37 H37B 0.94(3) .
C38 C39 1.500(3) .
C38 H38A 0.98(2) .
C38 H38B 1.07(3) .
C39 C44 1.371(3) .
C39 C40 1.389(3) .
C40 C41 1.368(4) .
C40 H40 0.98(3) .
C41 C42 1.343(5) .
C41 H41 1.02(3) .
C42 C43 1.374(5) .
C42 H42 0.91(4) .
C43 C44 1.393(4) .
C43 H43 0.86(4) .
C44 H44 0.90(2) .
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 H2N2 O2 0.96(3) 1.69(3) 2.657(2) 176(2) 1_565
N2 H2N1 O1 0.89(2) 1.93(2) 2.813(2) 170(2) 1
N1 H1N1 O5 0.85(3) 1.95(3) 2.797(2) 171(2) 4_565
N1 H1N2 O6 0.99(3) 1.66(3) 2.653(2) 177(2) 4
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146769
