#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/58/1505859.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_1505859
loop_
_publ_author_name
'Ballabh, Amar'
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 From nonfunctional lamellae to functional nanotubes.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1271
_journal_page_last               1274
_journal_paper_doi               10.1021/ol053000i
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C32 H66 N2 O4'
_chemical_formula_weight         542.87
_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                 91.5350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0712(5)
_cell_length_b                   45.852(3)
_cell_length_c                   10.6972(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3467.1(4)
_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 1.4'
_computing_structure_refinement  'SHELXL-97(SHELRICK, 1997)'
_computing_structure_solution    'SHELXS 97( SHELRICK, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21026
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        <10%
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.4933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                4509
_reflns_number_total             8048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol053000isi20051213_035609.cif
_cod_data_source_block           ab0650m
_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               1505859
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 0.73540(19) 0.95564(3) 0.10193(13) 0.0540(4) Uani 1 1 d .
O2 O 0.4772(2) 0.97560(3) 0.17580(16) 0.0666(5) Uani 1 1 d .
O3 O 0.78325(19) 1.03353(3) 0.16715(13) 0.0521(4) Uani 1 1 d .
O4 O 1.05108(19) 1.00873(3) 0.18583(15) 0.0625(4) Uani 1 1 d .
C1 C 0.6492(3) 0.97189(4) 0.17795(18) 0.0411(5) Uani 1 1 d .
C2 C 0.8805(3) 1.01169(4) 0.20417(17) 0.0400(5) Uani 1 1 d .
C3 C 0.7753(2) 0.98811(4) 0.27414(17) 0.0383(4) Uani 1 1 d .
C4 C 0.6716(4) 0.99865(6) 0.3913(2) 0.0587(6) Uani 1 1 d .
H4A H 0.717(3) 1.0177(5) 0.422(2) 0.063(7) Uiso 1 1 d .
H4B H 0.543(3) 0.9986(5) 0.378(2) 0.065(7) Uiso 1 1 d .
C5 C 0.7579(5) 0.97309(6) 0.4642(2) 0.0739(8) Uani 1 1 d .
H5A H 0.806(4) 0.9771(6) 0.545(3) 0.093(9) Uiso 1 1 d .
H5B H 0.670(4) 0.9557(6) 0.473(2) 0.099(9) Uiso 1 1 d .
C6 C 0.8937(4) 0.96741(6) 0.3584(2) 0.0548(6) Uani 1 1 d .
H6B H 0.907(3) 0.9472(5) 0.3269(18) 0.051(6) Uiso 1 1 d .
H6A H 1.012(3) 0.9754(5) 0.375(2) 0.068(7) Uiso 1 1 d .
N1 N 0.1209(3) 0.95193(4) 0.0722(2) 0.0513(5) Uani 1 1 d .
H1NA H -0.012(4) 0.9541(5) 0.087(2) 0.080(8) Uiso 1 1 d .
H1NB H 0.180(4) 0.9660(6) 0.111(2) 0.078(8) Uiso 1 1 d .
H1NC H 0.145(4) 0.9562(6) -0.020(3) 0.095(9) Uiso 1 1 d .
C1' C 0.1879(3) 0.92287(5) 0.1121(2) 0.0526(6) Uani 1 1 d .
H1C H 0.174(3) 0.9210(4) 0.201(2) 0.049(6) Uiso 1 1 d .
H1D H 0.324(3) 0.9221(5) 0.104(2) 0.065(7) Uiso 1 1 d .
C2' C 0.0901(3) 0.89837(5) 0.0427(2) 0.0535(6) Uani 1 1 d .
H2D H 0.117(3) 0.9001(5) -0.049(2) 0.065(7) Uiso 1 1 d .
H2C H -0.043(3) 0.9003(5) 0.053(2) 0.069(7) Uiso 1 1 d .
C3' C 0.1547(4) 0.86887(5) 0.0922(3) 0.0595(6) Uani 1 1 d .
H3D H 0.294(3) 0.8675(5) 0.081(2) 0.072(7) Uiso 1 1 d .
H3C H 0.133(3) 0.8680(5) 0.180(2) 0.070(7) Uiso 1 1 d .
C4' C 0.0677(4) 0.84247(5) 0.0278(3) 0.0600(6) Uani 1 1 d .
H4D H 0.099(3) 0.8430(5) -0.063(2) 0.076(8) Uiso 1 1 d .
H4C H -0.069(4) 0.8440(5) 0.036(2) 0.075(7) Uiso 1 1 d .
C5' C 0.1372(4) 0.81388(5) 0.0831(3) 0.0631(6) Uani 1 1 d .
H5D H 0.277(4) 0.8140(5) 0.079(2) 0.079(8) Uiso 1 1 d .
H5C H 0.120(3) 0.8137(5) 0.169(2) 0.075(8) Uiso 1 1 d .
C6' C 0.0585(4) 0.78654(5) 0.0223(3) 0.0632(6) Uani 1 1 d .
H6D H 0.089(3) 0.7872(5) -0.071(3) 0.079(8) Uiso 1 1 d .
H6C H -0.081(4) 0.7871(5) 0.033(2) 0.076(8) Uiso 1 1 d .
C7' C 0.1324(4) 0.75865(5) 0.0816(3) 0.0639(6) Uani 1 1 d .
H7D H 0.274(4) 0.7590(5) 0.077(2) 0.073(7) Uiso 1 1 d .
H7C H 0.107(3) 0.7586(5) 0.165(3) 0.075(8) Uiso 1 1 d .
C8' C 0.0587(4) 0.73081(5) 0.0230(3) 0.0639(7) Uani 1 1 d .
H8D H 0.087(4) 0.7305(5) -0.065(3) 0.086(9) Uiso 1 1 d .
H8C H -0.079(3) 0.7310(5) 0.029(2) 0.064(7) Uiso 1 1 d .
C9' C 0.1347(4) 0.70326(5) 0.0835(3) 0.0642(7) Uani 1 1 d .
H9C H 0.109(4) 0.7032(5) 0.170(3) 0.082(9) Uiso 1 1 d .
H9D H 0.272(4) 0.7035(5) 0.077(2) 0.068(7) Uiso 1 1 d .
C10' C 0.0631(4) 0.67508(5) 0.0255(3) 0.0637(6) Uani 1 1 d .
H10C H -0.079(4) 0.6752(5) 0.031(2) 0.082(8) Uiso 1 1 d .
H10D H 0.094(3) 0.6751(5) -0.065(2) 0.071(7) Uiso 1 1 d .
C11' C 0.1420(4) 0.64767(6) 0.0856(3) 0.0675(7) Uani 1 1 d .
H11C H 0.118(3) 0.6482(5) 0.176(3) 0.088(9) Uiso 1 1 d .
H11D H 0.276(4) 0.6483(5) 0.076(2) 0.072(8) Uiso 1 1 d .
C12' C 0.0721(5) 0.61944(6) 0.0275(3) 0.0767(8) Uani 1 1 d .
H12C H -0.065(4) 0.6185(6) 0.030(3) 0.110(11) Uiso 1 1 d .
H12D H 0.095(4) 0.6208(6) -0.062(3) 0.091(9) Uiso 1 1 d .
C13' C 0.1591(5) 0.59242(6) 0.0839(3) 0.1126(12) Uani 1 1 d .
H13A H 0.2928 0.5924 0.0703 0.169 Uiso 1 1 calc R
H13B H 0.1029 0.5755 0.0453 0.169 Uiso 1 1 calc R
H13C H 0.1374 0.5921 0.1720 0.169 Uiso 1 1 calc R
N2 N 0.3948(3) 1.03732(4) 0.14137(19) 0.0469(4) Uani 1 1 d .
H2NA H 0.364(3) 1.0395(5) 0.055(2) 0.063(7) Uiso 1 1 d .
H2NB H 0.531(4) 1.0343(5) 0.153(2) 0.080(8) Uiso 1 1 d .
H2NC H 0.334(3) 1.0209(5) 0.172(2) 0.072(7) Uiso 1 1 d .
C14' C 0.3309(3) 1.06375(5) 0.2071(2) 0.0535(6) Uani 1 1 d .
H14D H 0.367(3) 1.0620(5) 0.293(2) 0.070(7) Uiso 1 1 d .
H14C H 0.195(3) 1.0641(5) 0.200(2) 0.072(7) Uiso 1 1 d .
C15' C 0.4167(3) 1.09080(5) 0.1527(2) 0.0497(5) Uani 1 1 d .
H15C H 0.382(3) 1.0915(4) 0.062(2) 0.056(6) Uiso 1 1 d .
H15D H 0.551(3) 1.0901(4) 0.1620(18) 0.053(6) Uiso 1 1 d .
C16' C 0.3492(4) 1.11836(5) 0.2153(2) 0.0562(6) Uani 1 1 d .
H16C H 0.385(3) 1.1179(5) 0.306(2) 0.067(7) Uiso 1 1 d .
H16D H 0.211(3) 1.1185(5) 0.210(2) 0.070(7) Uiso 1 1 d .
C17' C 0.4305(4) 1.14597(5) 0.1609(2) 0.0562(6) Uani 1 1 d .
H17C H 0.565(3) 1.1447(5) 0.169(2) 0.067(7) Uiso 1 1 d .
H17D H 0.398(3) 1.1465(4) 0.072(2) 0.047(6) Uiso 1 1 d .
C18' C 0.3616(4) 1.17365(5) 0.2218(3) 0.0598(6) Uani 1 1 d .
H18C H 0.397(3) 1.1733(5) 0.312(2) 0.073(7) Uiso 1 1 d .
H18D H 0.223(3) 1.1737(5) 0.216(2) 0.071(7) Uiso 1 1 d .
C19' C 0.4387(4) 1.20122(5) 0.1647(3) 0.0588(6) Uani 1 1 d .
H19C H 0.580(3) 1.2007(4) 0.170(2) 0.060(6) Uiso 1 1 d .
H19D H 0.404(3) 1.2022(4) 0.076(2) 0.053(6) Uiso 1 1 d .
C20' C 0.3680(4) 1.22893(5) 0.2244(3) 0.0612(6) Uani 1 1 d .
H20D H 0.402(3) 1.2287(5) 0.318(3) 0.080(8) Uiso 1 1 d .
H20C H 0.231(3) 1.2287(5) 0.223(2) 0.066(7) Uiso 1 1 d .
C21' C 0.4407(4) 1.25658(5) 0.1650(3) 0.0608(6) Uani 1 1 d .
H21D H 0.578(3) 1.2563(5) 0.168(2) 0.067(7) Uiso 1 1 d .
H21C H 0.402(3) 1.2565(5) 0.075(2) 0.071(7) Uiso 1 1 d .
C22' C 0.3684(4) 1.28441(5) 0.2227(3) 0.0612(6) Uani 1 1 d .
H22C H 0.232(3) 1.2841(5) 0.219(2) 0.066(7) Uiso 1 1 d .
H22D H 0.402(3) 1.2846(5) 0.317(3) 0.080(8) Uiso 1 1 d .
C23' C 0.4379(4) 1.31183(5) 0.1610(3) 0.0617(6) Uani 1 1 d .
H23C H 0.404(3) 1.3115(4) 0.073(2) 0.057(6) Uiso 1 1 d .
H23D H 0.578(4) 1.3113(5) 0.163(2) 0.075(7) Uiso 1 1 d .
C24' C 0.3641(4) 1.33989(5) 0.2168(3) 0.0621(6) Uani 1 1 d .
H24C H 0.224(3) 1.3397(5) 0.214(2) 0.064(6) Uiso 1 1 d .
H24D H 0.397(4) 1.3396(6) 0.308(3) 0.093(9) Uiso 1 1 d .
C25' C 0.4335(4) 1.36718(6) 0.1540(3) 0.0738(8) Uani 1 1 d .
H25C H 0.403(4) 1.3663(6) 0.063(3) 0.093(9) Uiso 1 1 d .
H25D H 0.566(4) 1.3677(5) 0.156(2) 0.080(8) Uiso 1 1 d .
C26' C 0.3593(4) 1.39489(6) 0.2118(3) 0.1008(10) Uani 1 1 d .
H26A H 0.2242 1.3956 0.2009 0.151 Uiso 1 1 calc R
H26B H 0.4144 1.4115 0.1719 0.151 Uiso 1 1 calc R
H26C H 0.3923 1.3952 0.2995 0.151 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'
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 C1 O1 124.13(18) 1 .
O2 C1 O1 124.13(18) . .
O2 C1 C3 120.18(18) 1 .
O2 C1 C3 120.18(18) . .
O1 C1 C3 115.67(16) . .
O4 C2 O3 124.02(18) . 1
O4 C2 O3 124.02(18) . .
O4 C2 C3 119.55(17) . .
O3 C2 C3 116.43(16) 1 .
O3 C2 C3 116.43(16) . .
C2 C3 C1 107.30(14) . .
C2 C3 C6 117.40(17) . .
C1 C3 C6 112.99(17) . .
C2 C3 C4 115.20(17) . .
C1 C3 C4 114.53(18) . .
C6 C3 C4 88.87(16) . .
C5 C4 C3 88.98(18) . .
C5 C4 H4A 113.1(13) . .
C3 C4 H4A 112.7(13) . .
C5 C4 H4B 117.2(14) . .
C3 C4 H4B 111.2(14) . .
H4A C4 H4B 112(2) . .
C4 C5 C6 90.21(18) . .
C4 C5 H5A 116.8(17) . .
C6 C5 H5A 119.5(17) . .
C4 C5 H5B 114.2(16) . .
C6 C5 H5B 109.7(15) . .
H5A C5 H5B 106(2) . .
C5 C6 C3 89.17(18) . .
C5 C6 H6B 118.5(12) . .
C3 C6 H6B 115.5(11) . .
C5 C6 H6A 112.0(14) . .
C3 C6 H6A 110.0(14) . .
H6B C6 H6A 110.1(18) . .
C1' N1 H1NA 110.7(14) . .
C1' N1 H1NB 112.5(17) . .
H1NA N1 H1NB 108(2) . .
C1' N1 H1NC 113.0(15) . .
H1NA N1 H1NC 109(2) . .
H1NB N1 H1NC 103(2) . .
N1 C1' C2' 113.11(19) . .
N1 C1' H1C 109.1(12) . .
C2' C1' H1C 111.1(12) . .
N1 C1' H1D 108.7(13) . .
C2' C1' H1D 111.8(13) . .
H1C C1' H1D 102.4(17) . .
C1' C2' C3' 111.31(19) . .
C1' C2' H2D 109.1(12) . .
C3' C2' H2D 110.2(12) . .
C1' C2' H2C 108.5(14) . .
C3' C2' H2C 109.5(14) . .
H2D C2' H2C 108.2(19) . .
C4' C3' C2' 116.0(2) . .
C4' C3' H3D 106.6(13) . .
C2' C3' H3D 107.7(14) . .
C4' C3' H3C 109.9(14) . .
C2' C3' H3C 108.8(14) . .
H3D C3' H3C 107.4(19) . .
C3' C4' C5' 113.0(2) . .
C3' C4' H4D 108.8(14) . .
C5' C4' H4D 108.7(14) . .
C3' C4' H4C 106.9(14) . .
C5' C4' H4C 109.9(14) . .
H4D C4' H4C 110(2) . .
C6' C5' C4' 116.0(2) . .
C6' C5' H5D 109.9(15) . .
C4' C5' H5D 107.2(15) . .
C6' C5' H5C 111.0(15) . .
C4' C5' H5C 110.1(16) . .
H5D C5' H5C 102(2) . .
C5' C6' C7' 113.7(2) . .
C5' C6' H6D 108.1(14) . .
C7' C6' H6D 110.6(14) . .
C5' C6' H6C 106.7(14) . .
C7' C6' H6C 107.8(14) . .
H6D C6' H6C 110(2) . .
C8' C7' C6' 115.4(2) . .
C8' C7' H7D 109.0(14) . .
C6' C7' H7D 107.3(14) . .
C8' C7' H7C 109.1(16) . .
C6' C7' H7C 109.7(16) . .
H7D C7' H7C 106(2) . .
C7' C8' C9' 114.5(2) . .
C7' C8' H8D 109.6(16) . .
C9' C8' H8D 109.0(16) . .
C7' C8' H8C 107.3(13) . .
C9' C8' H8C 108.7(13) . .
H8D C8' H8C 107(2) . .
C8' C9' C10' 115.3(2) . .
C8' C9' H9C 110.0(16) . .
C10' C9' H9C 109.1(16) . .
C8' C9' H9D 107.6(14) . .
C10' C9' H9D 107.8(14) . .
H9C C9' H9D 107(2) . .
C11' C10' C9' 114.8(2) . .
C11' C10' H10C 109.7(14) . .
C9' C10' H10C 106.9(14) . .
C11' C10' H10D 109.0(13) . .
C9' C10' H10D 108.7(13) . .
H10C C10' H10D 108(2) . .
C10' C11' C12' 115.1(2) . .
C10' C11' H11C 109.1(15) . .
C12' C11' H11C 111.0(15) . .
C10' C11' H11D 106.4(15) . .
C12' C11' H11D 107.1(15) . .
H11C C11' H11D 108(2) . .
C13' C12' C11' 114.5(2) . .
C13' C12' H12C 110.4(18) . .
C11' C12' H12C 110.0(18) . .
C13' C12' H12D 111.6(16) . .
C11' C12' H12D 106.8(16) . .
H12C C12' H12D 103(2) . .
C12' C13' H13A 109.5 . .
C12' C13' H13B 109.5 . .
H13A C13' H13B 109.5 . .
C12' C13' H13C 109.5 . .
H13A C13' H13C 109.5 . .
H13B C13' H13C 109.5 . .
C14' N2 H2NA 108.1(13) . .
C14' N2 H2NB 111.5(14) . .
H2NA N2 H2NB 110(2) . .
C14' N2 H2NC 110.4(15) . .
H2NA N2 H2NC 109(2) . .
H2NB N2 H2NC 108(2) . .
N2 C14' C15' 111.12(19) . .
N2 C14' H14D 108.1(14) . .
C15' C14' H14D 109.9(14) . .
N2 C14' H14C 107.0(14) . .
C15' C14' H14C 111.6(14) . .
H14D C14' H14C 109(2) . .
C14' C15' C16' 112.45(19) . .
C14' C15' H15C 108.3(12) . .
C16' C15' H15C 109.3(12) . .
C14' C15' H15D 110.1(12) . .
C16' C15' H15D 107.9(12) . .
H15C C15' H15D 108.8(17) . .
C15' C16' C17' 113.6(2) . .
C15' C16' H16C 109.7(13) . .
C17' C16' H16C 107.7(13) . .
C15' C16' H16D 108.0(13) . .
C17' C16' H16D 111.4(13) . .
H16C C16' H16D 106.3(19) . .
C18' C17' C16' 113.9(2) . .
C18' C17' H17C 110.0(13) . .
C16' C17' H17C 107.5(13) . .
C18' C17' H17D 109.3(11) . .
C16' C17' H17D 108.3(11) . .
H17C C17' H17D 107.5(18) . .
C19' C18' C17' 113.8(2) . .
C19' C18' H18C 108.7(13) . .
C17' C18' H18C 109.3(13) . .
C19' C18' H18D 110.0(13) . .
C17' C18' H18D 108.1(13) . .
H18C C18' H18D 107(2) . .
C18' C19' C20' 113.9(2) . .
C18' C19' H19C 109.2(12) . .
C20' C19' H19C 109.6(12) . .
C18' C19' H19D 110.3(12) . .
C20' C19' H19D 107.3(12) . .
H19C C19' H19D 106.3(18) . .
C19' C20' C21' 113.9(2) . .
C19' C20' H20D 109.4(14) . .
C21' C20' H20D 110.2(14) . .
C19' C20' H20C 109.1(13) . .
C21' C20' H20C 110.9(13) . .
H20D C20' H20C 103(2) . .
C22' C21' C20' 114.4(2) . .
C22' C21' H21D 110.4(13) . .
C20' C21' H21D 109.1(13) . .
C22' C21' H21C 108.1(14) . .
C20' C21' H21C 108.4(14) . .
H21D C21' H21C 106.2(19) . .
C23' C22' C21' 114.0(2) . .
C23' C22' H22C 109.4(14) . .
C21' C22' H22C 108.4(14) . .
C23' C22' H22D 110.7(14) . .
C21' C22' H22D 109.5(14) . .
H22C C22' H22D 104(2) . .
C22' C23' C24' 114.5(2) . .
C22' C23' H23C 109.8(13) . .
C24' C23' H23C 108.3(13) . .
C22' C23' H23D 108.0(14) . .
C24' C23' H23D 111.6(14) . .
H23C C23' H23D 104.0(19) . .
C25' C24' C23' 114.2(2) . .
C25' C24' H24C 109.4(13) . .
C23' C24' H24C 109.8(13) . .
C25' C24' H24D 112.1(16) . .
C23' C24' H24D 107.2(15) . .
H24C C24' H24D 104(2) . .
C24' C25' C26' 113.2(3) . .
C24' C25' H25C 109.9(16) . .
C26' C25' H25C 111.5(16) . .
C24' C25' H25D 110.3(16) . .
C26' C25' H25D 109.0(16) . .
H25C C25' H25D 102(2) . .
C25' C26' H26A 109.5 . .
C25' C26' H26B 109.5 . .
H26A C26' H26B 109.5 . .
C25' C26' H26C 109.5 . .
H26A C26' H26C 109.5 . .
H26B C26' H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.271(2) .
O2 C1 1.228(2) .
O3 C2 1.272(2) .
O4 C2 1.234(2) .
C1 O2 1.228(2) 1
C1 C3 1.535(3) .
C2 O3 1.272(2) 1
C2 C3 1.521(3) .
C3 C6 1.541(3) .
C3 C4 1.546(3) .
C4 C5 1.526(4) .
C4 H4A 0.98(2) .
C4 H4B 0.92(2) .
C5 C6 1.525(4) .
C5 H5A 0.94(3) .
C5 H5B 1.02(3) .
C6 H6B 0.99(2) .
C6 H6A 0.93(2) .
N1 C1' 1.474(3) .
N1 H1NA 0.96(3) .
N1 H1NB 0.87(3) .
N1 H1NC 1.02(3) .
C1' C2' 1.504(3) .
C1' H1C 0.96(2) .
C1' H1D 0.97(2) .
C2' C3' 1.518(3) .
C2' H2D 1.01(2) .
C2' H2C 0.95(2) .
C3' C4' 1.515(3) .
C3' H3D 1.00(2) .
C3' H3C 0.96(2) .
C4' C5' 1.515(3) .
C4' H4D 1.00(3) .
C4' H4C 0.98(2) .
C5' C6' 1.512(3) .
C5' H5D 0.99(3) .
C5' H5C 0.93(3) .
C6' C7' 1.514(3) .
C6' H6D 1.03(3) .
C6' H6C 0.99(3) .
C7' C8' 1.509(3) .
C7' H7D 1.00(2) .
C7' H7C 0.92(3) .
C8' C9' 1.511(3) .
C8' H8D 0.97(3) .
C8' H8C 0.98(2) .
C9' C10' 1.515(3) .
C9' H9C 0.95(3) .
C9' H9D 0.98(2) .
C10' C11' 1.512(3) .
C10' H10C 1.01(3) .
C10' H10D 1.00(2) .
C11' C12' 1.513(4) .
C11' H11C 0.98(3) .
C11' H11D 0.96(2) .
C12' C13' 1.502(4) .
C12' H12C 0.97(3) .
C12' H12D 0.98(3) .
C13' H13A 0.9600 .
C13' H13B 0.9600 .
C13' H13C 0.9600 .
N2 C14' 1.478(3) .
N2 H2NA 0.95(2) .
N2 H2NB 0.98(3) .
N2 H2NC 0.93(3) .
C14' C15' 1.505(3) .
C14' H14D 0.95(2) .
C14' H14C 0.96(2) .
C15' C16' 1.513(3) .
C15' H15C 0.99(2) .
C15' H15D 0.95(2) .
C16' C17' 1.514(3) .
C16' H16C 1.00(2) .
C16' H16D 0.98(2) .
C17' C18' 1.513(3) .
C17' H17C 0.95(2) .
C17' H17D 0.97(2) .
C18' C19' 1.512(3) .
C18' H18C 0.99(3) .
C18' H18D 0.98(2) .
C19' C20' 1.513(3) .
C19' H19C 1.00(2) .
C19' H19D 0.98(2) .
C20' C21' 1.515(3) .
C20' H20D 1.03(3) .
C20' H20C 0.97(2) .
C21' C22' 1.513(3) .
C21' H21D 0.97(2) .
C21' H21C 0.99(2) .
C22' C23' 1.508(3) .
C22' H22C 0.96(2) .
C22' H22D 1.03(3) .
C23' C24' 1.516(3) .
C23' H23C 0.96(2) .
C23' H23D 0.99(2) .
C24' C25' 1.509(4) .
C24' H24C 0.99(2) .
C24' H24D 1.00(3) .
C25' C26' 1.513(4) .
C25' H25C 0.99(3) .
C25' H25D 0.94(3) .
C26' H26A 0.9600 .
C26' H26B 0.9600 .
C26' H26C 0.9600 .
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 H2NA O1 0.95(2) 1.82(3) 2.756(3) 170.2(19) 3_675
N2 H2NB O3 0.98(3) 1.79(3) 2.759(2) 173(2) 1
N2 H2NC O4 0.93(3) 2.09(2) 2.813(2) 134.0(19) 1_455
N2 H2NC O2 0.93(3) 2.31(2) 2.911(2) 121.9(18) 1
N1 H1NA O1 0.96(3) 1.80(3) 2.758(3) 174(2) 1_455
N1 H1NB O2 0.87(3) 2.24(3) 2.933(3) 137(2) 1
N1 H1NB O4 0.87(3) 2.31(3) 2.921(2) 127(2) 1_455
N1 H1NC O3 1.02(3) 1.73(3) 2.748(2) 171(2) 3_675
