#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504798.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_4504798
loop_
_publ_author_name
'Trivedi, Darshak R.'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Supramolecular Hydrogen Bond Isomerism in Organic Salts:  A
 Transition from 0D to 1D
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1022
_journal_paper_doi               10.1021/cg050674r
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C29 H57 N O2'
_chemical_formula_weight         451.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                97.788(8)
_cell_angle_beta                 90.533(8)
_cell_angle_gamma                96.485(9)
_cell_formula_units_Z            2
_cell_length_a                   5.642(2)
_cell_length_b                   10.995(4)
_cell_length_c                   24.187(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1476.6(9)
_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      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6012
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        <10
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'THIN FIBER'
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1513
_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)+(0.0686P)²+0.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                1913
_reflns_number_total             3817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050674rsi20051226_081538.cif
_cod_data_source_block           dt0866
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
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_cell_volume        1476.4(10)
_cod_database_code               4504798
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
N1 N 0.7617(5) 0.8143(3) 0.11036(13) 0.0401(9) Uani 1 1 d .
H1N1 H 0.6399 0.7664 0.1231 0.048 Uiso 1 1 calc R
H2N1 H 0.8975 0.7868 0.1206 0.048 Uiso 1 1 calc R
O1 O 1.4578(5) 0.6321(3) 0.14558(13) 0.0636(9) Uani 1 1 d .
O2 O 1.1852(5) 0.7572(3) 0.14302(13) 0.0628(9) Uani 1 1 d .
C13 C 1.2488(8) 0.6556(4) 0.15080(16) 0.0421(11) Uani 1 1 d .
C14 C 1.0667(7) 0.5570(4) 0.16817(18) 0.0517(12) Uani 1 1 d .
H14A H 0.9447 0.5351 0.1389 0.062 Uiso 1 1 calc R
H14B H 1.1449 0.4839 0.1712 0.062 Uiso 1 1 calc R
C15 C 0.9466(7) 0.5926(4) 0.22262(17) 0.0448(11) Uani 1 1 d .
H15A H 0.8692 0.6661 0.2200 0.054 Uiso 1 1 calc R
H15B H 1.0674 0.6129 0.2523 0.054 Uiso 1 1 calc R
C16 C 0.7644(7) 0.4923(4) 0.23773(18) 0.0490(12) Uani 1 1 d .
H16A H 0.6507 0.4686 0.2068 0.059 Uiso 1 1 calc R
H16B H 0.8449 0.4207 0.2421 0.059 Uiso 1 1 calc R
C17 C 0.6281(7) 0.5251(4) 0.28992(19) 0.0561(12) Uani 1 1 d .
H17A H 0.5473 0.5967 0.2857 0.067 Uiso 1 1 calc R
H17B H 0.7411 0.5483 0.3211 0.067 Uiso 1 1 calc R
C18 C 0.4455(7) 0.4229(4) 0.30398(18) 0.0542(12) Uani 1 1 d .
H18A H 0.3330 0.3998 0.2727 0.065 Uiso 1 1 calc R
H18B H 0.5267 0.3513 0.3080 0.065 Uiso 1 1 calc R
C19 C 0.3072(7) 0.4537(4) 0.35616(18) 0.0571(12) Uani 1 1 d .
H19A H 0.2262 0.5255 0.3523 0.069 Uiso 1 1 calc R
H19B H 0.4192 0.4761 0.3875 0.069 Uiso 1 1 calc R
C20 C 0.1257(8) 0.3513(4) 0.36923(19) 0.0593(13) Uani 1 1 d .
H20A H 0.2068 0.2796 0.3731 0.071 Uiso 1 1 calc R
H20B H 0.0139 0.3289 0.3378 0.071 Uiso 1 1 calc R
C21 C -0.0138(8) 0.3817(4) 0.42156(18) 0.0585(13) Uani 1 1 d .
H21A H 0.0978 0.4037 0.4530 0.070 Uiso 1 1 calc R
H21B H -0.0944 0.4537 0.4178 0.070 Uiso 1 1 calc R
C22 C -0.1969(8) 0.2788(4) 0.43442(19) 0.0600(13) Uani 1 1 d .
H22A H -0.1162 0.2071 0.4386 0.072 Uiso 1 1 calc R
H22B H -0.3078 0.2564 0.4028 0.072 Uiso 1 1 calc R
C23 C -0.3384(8) 0.3102(4) 0.48672(18) 0.0594(13) Uani 1 1 d .
H23A H -0.2273 0.3335 0.5182 0.071 Uiso 1 1 calc R
H23B H -0.4203 0.3814 0.4824 0.071 Uiso 1 1 calc R
C24 C -0.5199(8) 0.2074(4) 0.50014(19) 0.0618(13) Uani 1 1 d .
H24A H -0.4379 0.1362 0.5046 0.074 Uiso 1 1 calc R
H24B H -0.6306 0.1838 0.4686 0.074 Uiso 1 1 calc R
C25 C -0.6609(8) 0.2385(4) 0.55192(19) 0.0602(13) Uani 1 1 d .
H25A H -0.5505 0.2638 0.5834 0.072 Uiso 1 1 calc R
H25B H -0.7465 0.3083 0.5472 0.072 Uiso 1 1 calc R
C26 C -0.8368(8) 0.1338(4) 0.5652(2) 0.0683(14) Uani 1 1 d .
H26A H -0.7504 0.0647 0.5706 0.082 Uiso 1 1 calc R
H26B H -0.9449 0.1076 0.5334 0.082 Uiso 1 1 calc R
C27 C -0.9830(8) 0.1640(4) 0.6164(2) 0.0690(14) Uani 1 1 d .
H27A H -0.8751 0.1900 0.6483 0.083 Uiso 1 1 calc R
H27B H -1.0694 0.2331 0.6111 0.083 Uiso 1 1 calc R
C28 C -1.1579(10) 0.0594(5) 0.6293(2) 0.0941(18) Uani 1 1 d .
H28A H -1.0712 -0.0093 0.6352 0.113 Uiso 1 1 calc R
H28B H -1.2639 0.0323 0.5971 0.113 Uiso 1 1 calc R
C29 C -1.3052(10) 0.0899(6) 0.6792(2) 0.118(2) Uani 1 1 d .
H29A H -1.2022 0.1177 0.7113 0.176 Uiso 1 1 calc R
H29B H -1.4080 0.0177 0.6855 0.176 Uiso 1 1 calc R
H29C H -1.4000 0.1541 0.6728 0.176 Uiso 1 1 calc R
C1 C 0.7589(7) 0.9417(3) 0.13944(16) 0.0415(11) Uani 1 1 d .
H1A H 0.6129 0.9733 0.1281 0.050 Uiso 1 1 calc R
C2 C 0.7544(8) 0.9379(4) 0.20209(18) 0.0584(13) Uani 1 1 d .
H2A H 0.6077 0.8904 0.2110 0.070 Uiso 1 1 calc R
H2B H 0.8867 0.8964 0.2130 0.070 Uiso 1 1 calc R
C3 C 0.7710(9) 1.0653(4) 0.2350(2) 0.0726(15) Uani 1 1 d .
H3A H 0.6287 1.1031 0.2277 0.087 Uiso 1 1 calc R
H3B H 0.7790 1.0588 0.2745 0.087 Uiso 1 1 calc R
C4 C 0.9880(9) 1.1459(4) 0.2197(2) 0.0707(15) Uani 1 1 d .
H4A H 1.1308 1.1125 0.2304 0.085 Uiso 1 1 calc R
H4B H 0.9895 1.2283 0.2402 0.085 Uiso 1 1 calc R
C5 C 0.9894(10) 1.1536(4) 0.1579(2) 0.0743(15) Uani 1 1 d .
H5A H 0.8561 1.1956 0.1479 0.089 Uiso 1 1 calc R
H5B H 1.1355 1.2017 0.1490 0.089 Uiso 1 1 calc R
C6 C 0.9716(8) 1.0265(3) 0.12421(18) 0.0572(13) Uani 1 1 d .
H6A H 1.1163 0.9897 0.1302 0.069 Uiso 1 1 calc R
H6B H 0.9594 1.0344 0.0848 0.069 Uiso 1 1 calc R
C7 C 0.7442(7) 0.7942(3) 0.04789(16) 0.0414(11) Uani 1 1 d .
H7A H 0.8764 0.8463 0.0339 0.050 Uiso 1 1 calc R
C8 C 0.7745(7) 0.6611(3) 0.02764(17) 0.0524(12) Uani 1 1 d .
H8A H 0.9304 0.6438 0.0396 0.063 Uiso 1 1 calc R
H8B H 0.6549 0.6077 0.0442 0.063 Uiso 1 1 calc R
C9 C 0.7507(9) 0.6331(4) -0.03536(18) 0.0673(14) Uani 1 1 d .
H9A H 0.7590 0.5457 -0.0467 0.081 Uiso 1 1 calc R
H9B H 0.8828 0.6786 -0.0519 0.081 Uiso 1 1 calc R
C10 C 0.5183(9) 0.6676(4) -0.05673(19) 0.0674(14) Uani 1 1 d .
H10A H 0.5134 0.6533 -0.0972 0.081 Uiso 1 1 calc R
H10B H 0.3862 0.6156 -0.0436 0.081 Uiso 1 1 calc R
C11 C 0.4921(8) 0.8018(4) -0.03699(18) 0.0624(13) Uani 1 1 d .
H11A H 0.3380 0.8204 -0.0495 0.075 Uiso 1 1 calc R
H11B H 0.6146 0.8539 -0.0534 0.075 Uiso 1 1 calc R
C12 C 0.5134(7) 0.8308(4) 0.02661(17) 0.0497(12) Uani 1 1 d .
H12A H 0.5078 0.9185 0.0378 0.060 Uiso 1 1 calc R
H12B H 0.3797 0.7864 0.0431 0.060 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
C1 N1 C7 118.2(3) . .
C1 N1 H1N1 107.8 . .
C7 N1 H1N1 107.8 . .
C1 N1 H2N1 107.8 . .
C7 N1 H2N1 107.8 . .
H1N1 N1 H2N1 107.1 . .
O2 O2 C13 0(10) 1 .
O1 C13 O2 122.6(4) . 1
O1 C13 O2 122.6(4) . .
O2 C13 O2 0.0(4) 1 .
O1 C13 C14 118.0(4) . .
O2 C13 C14 119.4(4) 1 .
O2 C13 C14 119.4(4) . .
C15 C14 C13 115.2(3) . .
C15 C14 H14A 108.5 . .
C13 C14 H14A 108.5 . .
C15 C14 H14B 108.5 . .
C13 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C14 C15 C16 113.3(3) . .
C14 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
C14 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C17 C16 C15 115.7(3) . .
C17 C16 H16A 108.3 . .
C15 C16 H16A 108.3 . .
C17 C16 H16B 108.3 . .
C15 C16 H16B 108.3 . .
H16A C16 H16B 107.4 . .
C16 C17 C18 114.6(4) . .
C16 C17 H17A 108.6 . .
C18 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
C18 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
C19 C18 C17 115.5(4) . .
C19 C18 H18A 108.4 . .
C17 C18 H18A 108.4 . .
C19 C18 H18B 108.4 . .
C17 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C18 C19 C20 114.7(4) . .
C18 C19 H19A 108.6 . .
C20 C19 H19A 108.6 . .
C18 C19 H19B 108.6 . .
C20 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 115.0(4) . .
C19 C20 H20A 108.5 . .
C21 C20 H20A 108.5 . .
C19 C20 H20B 108.5 . .
C21 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C22 C21 C20 114.8(4) . .
C22 C21 H21A 108.6 . .
C20 C21 H21A 108.6 . .
C22 C21 H21B 108.6 . .
C20 C21 H21B 108.6 . .
H21A C21 H21B 107.5 . .
C21 C22 C23 114.7(4) . .
C21 C22 H22A 108.6 . .
C23 C22 H22A 108.6 . .
C21 C22 H22B 108.6 . .
C23 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C24 C23 C22 115.0(4) . .
C24 C23 H23A 108.5 . .
C22 C23 H23A 108.5 . .
C24 C23 H23B 108.5 . .
C22 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C23 C24 C25 115.0(4) . .
C23 C24 H24A 108.5 . .
C25 C24 H24A 108.5 . .
C23 C24 H24B 108.5 . .
C25 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C26 C25 C24 114.1(4) . .
C26 C25 H25A 108.7 . .
C24 C25 H25A 108.7 . .
C26 C25 H25B 108.7 . .
C24 C25 H25B 108.7 . .
H25A C25 H25B 107.6 . .
C25 C26 C27 114.9(4) . .
C25 C26 H26A 108.5 . .
C27 C26 H26A 108.5 . .
C25 C26 H26B 108.5 . .
C27 C26 H26B 108.5 . .
H26A C26 H26B 107.5 . .
C28 C27 C26 114.6(4) . .
C28 C27 H27A 108.6 . .
C26 C27 H27A 108.6 . .
C28 C27 H27B 108.6 . .
C26 C27 H27B 108.6 . .
H27A C27 H27B 107.6 . .
C27 C28 C29 114.5(5) . .
C27 C28 H28A 108.6 . .
C29 C28 H28A 108.6 . .
C27 C28 H28B 108.6 . .
C29 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N1 C1 C6 111.2(3) . .
N1 C1 C2 108.9(3) . .
C6 C1 C2 111.1(3) . .
N1 C1 H1A 108.5 . .
C6 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
C3 C2 C1 112.2(4) . .
C3 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
C3 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
C4 C3 C2 111.3(4) . .
C4 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
C3 C4 C5 111.3(4) . .
C3 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 111.2(4) . .
C6 C5 H5A 109.4 . .
C4 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C5 C6 C1 112.7(4) . .
C5 C6 H6A 109.1 . .
C1 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C1 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
N1 C7 C12 111.7(3) . .
N1 C7 C8 108.7(3) . .
C12 C7 C8 112.2(3) . .
N1 C7 H7A 108.0 . .
C12 C7 H7A 108.0 . .
C8 C7 H7A 108.0 . .
C9 C8 C7 111.5(3) . .
C9 C8 H8A 109.3 . .
C7 C8 H8A 109.3 . .
C9 C8 H8B 109.3 . .
C7 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 111.7(4) . .
C8 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 110.9(4) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.4(4) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
C7 C12 C11 110.8(3) . .
C7 C12 H12A 109.5 . .
C11 C12 H12A 109.5 . .
C7 C12 H12B 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.481(4) .
N1 C7 1.498(4) .
N1 H1N1 0.9000 .
N1 H2N1 0.9000 .
O1 C13 1.239(4) .
O2 O2 0.000(5) 1
O2 C13 1.248(4) .
C13 O2 1.248(4) 1
C13 C14 1.512(5) .
C14 C15 1.511(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.506(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.507(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.513(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.509(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.503(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.516(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.510(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.523(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.508(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.511(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.504(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.513(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.497(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.494(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C1 C6 1.514(5) .
C1 C2 1.522(5) .
C1 H1A 0.9800 .
C2 C3 1.506(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.508(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.509(6) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.512(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.511(5) .
C7 C8 1.508(5) .
C7 H7A 0.9800 .
C8 C9 1.515(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.511(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.513(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.529(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
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 O1 0.90 1.85 2.720(4) 162.0 1_455
N1 H2N1 O2 0.90 1.78 2.677(4) 171.0 1
