#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/80/2018000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2018000
loop_
_publ_author_name
'Lemmerer, A.'
_publ_section_title
;
 Six two- and three-component ammonium carboxylate salt structures with
 a ladder-type hydrogen-bonding motif, three incorporating neutral
 carboxylic acid molecules
;
_journal_coeditor_code           BM3101
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o92
_journal_page_last               o99
_journal_paper_doi               10.1107/S0108270111003714
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H12 N + , C11 H7 O2 -'
_chemical_formula_moiety         'C8 H12 N +, C11 H7 O2 -'
_chemical_formula_sum            'C19 H19 N O2'
_chemical_formula_weight         293.35
_chemical_name_systematic
;
(RS)-1-phenylethylammonium naphthalene-1-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                100.213(5)
_cell_angle_beta                 103.102(3)
_cell_angle_gamma                90.652(5)
_cell_formula_units_Z            4
_cell_length_a                   8.8979(9)
_cell_length_b                   12.0013(8)
_cell_length_c                   16.0498(15)
_cell_measurement_reflns_used    12505
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      0.41
_cell_volume                     1640.5(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
;
SAINT-Plus (Bruker, 2004) and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg,
1999)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27233
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                3917
_reflns_number_total             7082
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3101.cif
_cod_data_source_block           III
_cod_database_code               2018000
_cod_database_fobs_code          2018000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.0372(2) 0.66878(13) 0.33043(11) 0.0291(4) Uani d . 1 . .
C C2 0.0736(2) 0.60999(15) 0.37703(12) 0.0379(4) Uani d . 1 . .
H H2 0.1306 0.6457 0.4331 0.046 Uiso calc R 1 . .
C C3 0.1044(2) 0.49875(16) 0.34374(13) 0.0478(5) Uani d . 1 . .
H H3 0.1799 0.4593 0.3775 0.057 Uiso calc R 1 . .
C C4 0.0254(2) 0.44756(16) 0.26283(13) 0.0465(5) Uani d . 1 . .
H H4 0.0483 0.3728 0.24 0.056 Uiso calc R 1 . .
C C5 -0.0896(2) 0.50338(14) 0.21235(11) 0.0368(4) Uani d . 1 . .
C C6 -0.1722(3) 0.45001(16) 0.12847(13) 0.0502(5) Uani d . 1 . .
H H6 -0.1505 0.3747 0.1061 0.06 Uiso calc R 1 . .
C C7 -0.2815(3) 0.50399(17) 0.07935(13) 0.0540(6) Uani d . 1 . .
H H7 -0.3358 0.4666 0.0231 0.065 Uiso calc R 1 . .
C C8 -0.3144(3) 0.61509(17) 0.11169(13) 0.0481(5) Uani d . 1 . .
H H8 -0.3906 0.6528 0.0768 0.058 Uiso calc R 1 . .
C C9 -0.2385(2) 0.66975(15) 0.19248(11) 0.0363(4) Uani d . 1 . .
H H9 -0.263 0.7449 0.2131 0.044 Uiso calc R 1 . .
C C10 -0.1238(2) 0.61658(14) 0.24634(11) 0.0304(4) Uani d . 1 . .
C C11 -0.0576(2) 0.78893(14) 0.37164(11) 0.0300(4) Uani d . 1 . .
O O1 0.06319(14) 0.84530(10) 0.41804(8) 0.0357(3) Uani d . 1 . .
O O2 -0.18822(14) 0.82804(10) 0.35959(8) 0.0419(3) Uani d . 1 . .
C C13 0.5803(2) 0.32449(14) 0.37054(12) 0.0378(4) Uani d . 1 . .
H H13 0.6408 0.3152 0.4255 0.045 Uiso calc R 1 . .
C C14 0.6114(2) 0.41975(16) 0.33680(13) 0.0475(5) Uani d . 1 . .
H H14 0.6914 0.4743 0.3687 0.057 Uiso calc R 1 . .
C C15 0.5263(3) 0.43367(16) 0.25806(13) 0.0476(5) Uani d . 1 . .
H H15 0.5481 0.4981 0.2351 0.057 Uiso calc R 1 . .
C C16 0.4062(2) 0.35450(15) 0.20974(12) 0.0369(4) Uani d . 1 . .
C C17 0.3170(3) 0.36900(18) 0.12836(13) 0.0531(6) Uani d . 1 . .
H H17 0.338 0.4339 0.1056 0.064 Uiso calc R 1 . .
C C18 0.2017(3) 0.29252(19) 0.08146(13) 0.0569(6) Uani d . 1 . .
H H18 0.143 0.3042 0.0267 0.068 Uiso calc R 1 . .
C C19 0.1693(2) 0.19631(17) 0.11410(12) 0.0473(5) Uani d . 1 . .
H H19 0.0889 0.1428 0.081 0.057 Uiso calc R 1 . .
C C20 0.2525(2) 0.17877(15) 0.19322(11) 0.0360(4) Uani d . 1 . .
H H20 0.2291 0.113 0.2142 0.043 Uiso calc R 1 . .
C C21 0.3727(2) 0.25709(13) 0.24417(11) 0.0296(4) Uani d . 1 . .
C C22 0.4653(2) 0.24406(13) 0.32678(11) 0.0296(4) Uani d . 1 . .
C C23 0.4452(2) 0.14361(14) 0.36902(11) 0.0296(4) Uani d . 1 . .
O O3 0.56591(14) 0.11208(10) 0.41573(7) 0.0365(3) Uani d . 1 . .
O O4 0.31428(15) 0.09705(10) 0.35766(8) 0.0425(3) Uani d . 1 . .
C C24 0.3880(2) 0.80597(15) 0.26047(12) 0.0365(4) Uani d . 1 . .
C C25 0.2674(3) 0.72691(19) 0.22057(14) 0.0538(6) Uani d . 1 . .
H H25 0.2298 0.6802 0.2542 0.065 Uiso calc R 1 . .
C C26 0.2003(3) 0.7146(2) 0.13242(15) 0.0641(6) Uani d . 1 . .
H H26 0.1178 0.6597 0.1059 0.077 Uiso calc R 1 . .
C C27 0.2540(3) 0.7824(2) 0.08352(14) 0.0620(7) Uani d . 1 . .
H H27 0.2076 0.7754 0.0232 0.074 Uiso calc R 1 . .
C C28 0.3747(3) 0.8602(2) 0.12225(14) 0.0617(6) Uani d . 1 . .
H H28 0.4129 0.9064 0.0885 0.074 Uiso calc R 1 . .
C C29 0.4402(3) 0.87160(17) 0.20931(13) 0.0484(5) Uani d . 1 . .
H H29 0.5237 0.926 0.2351 0.058 Uiso calc R 1 . .
C C30 0.4621(2) 0.82355(15) 0.35694(12) 0.0371(4) Uani d . 1 . .
H H30 0.5603 0.8706 0.3676 0.045 Uiso calc R 1 . .
C C31 0.5024(2) 0.71338(16) 0.39042(13) 0.0478(5) Uani d . 1 . .
H H31A 0.5507 0.731 0.4528 0.072 Uiso calc R 1 . .
H H31B 0.5745 0.6733 0.3592 0.072 Uiso calc R 1 . .
H H31C 0.408 0.6653 0.3807 0.072 Uiso calc R 1 . .
N N1 0.35936(17) 0.88833(11) 0.40702(9) 0.0329(4) Uani d . 1 . .
H H1A 0.2658 0.8501 0.3947 0.049 Uiso calc R 1 . .
H H1B 0.3468 0.9579 0.392 0.049 Uiso calc R 1 . .
H H1C 0.4027 0.8967 0.465 0.049 Uiso calc R 1 . .
C C32 0.8890(2) 0.06757(15) 0.25853(12) 0.0379(4) Uani d . 1 . .
C C33 0.7690(3) 0.12616(19) 0.21794(14) 0.0541(6) Uani d . 1 . .
H H33 0.7329 0.1895 0.251 0.065 Uiso calc R 1 . .
C C34 0.7008(3) 0.0942(2) 0.13029(14) 0.0644(7) Uani d . 1 . .
H H34 0.619 0.1355 0.1035 0.077 Uiso calc R 1 . .
C C35 0.7522(3) 0.0019(2) 0.08197(14) 0.0636(7) Uani d . 1 . .
H H35 0.7053 -0.0212 0.0218 0.076 Uiso calc R 1 . .
C C36 0.8722(3) -0.05630(19) 0.12179(14) 0.0623(7) Uani d . 1 . .
H H36 0.9087 -0.1193 0.0886 0.075 Uiso calc R 1 . .
C C37 0.9394(3) -0.02401(16) 0.20894(13) 0.0479(5) Uani d . 1 . .
H H37 1.0215 -0.0653 0.2354 0.057 Uiso calc R 1 . .
C C38 0.9640(2) 0.09944(15) 0.35446(12) 0.0366(4) Uani d . 1 . .
H H38 1.0606 0.0573 0.3657 0.044 Uiso calc R 1 . .
C C39 1.0088(2) 0.22533(16) 0.38598(13) 0.0465(5) Uani d . 1 . .
H H39A 0.9168 0.2692 0.3736 0.07 Uiso calc R 1 . .
H H39B 1.0849 0.2482 0.3558 0.07 Uiso calc R 1 . .
H H39C 1.0536 0.2396 0.4488 0.07 Uiso calc R 1 . .
N N2 0.85974(17) 0.06125(12) 0.40619(9) 0.0321(3) Uani d . 1 . .
H H2A 0.7663 0.0919 0.3923 0.048 Uiso calc R 1 . .
H H2B 0.9025 0.0843 0.464 0.048 Uiso calc R 1 . .
H H2C 0.847 -0.0157 0.3938 0.048 Uiso calc R 1 . .
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 0 '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 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C10 . . 119.99(15) ?
C2 C1 C11 . . 117.08(15) ?
C10 C1 C11 . . 122.91(15) ?
C1 C2 C3 . . 121.62(17) ?
C1 C2 H2 . . 119.2 ?
C3 C2 H2 . . 119.2 ?
C4 C3 C2 . . 119.64(18) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 121.22(17) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C4 C5 C6 . . 121.23(17) ?
C4 C5 C10 . . 119.61(16) ?
C6 C5 C10 . . 119.16(17) ?
C7 C6 C5 . . 121.36(18) ?
C7 C6 H6 . . 119.3 ?
C5 C6 H6 . . 119.3 ?
C6 C7 C8 . . 119.84(19) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C9 C8 C7 . . 120.90(19) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C8 C9 C10 . . 121.28(17) ?
C8 C9 H9 . . 119.4 ?
C10 C9 H9 . . 119.4 ?
C9 C10 C1 . . 124.62(15) ?
C9 C10 C5 . . 117.45(16) ?
C1 C10 C5 . . 117.90(15) ?
O2 C11 O1 . . 123.32(15) ?
O2 C11 C1 . . 120.10(15) ?
O1 C11 C1 . . 116.58(15) ?
C22 C13 C14 . . 122.15(17) ?
C22 C13 H13 . . 118.9 ?
C14 C13 H13 . . 118.9 ?
C15 C14 C13 . . 119.46(18) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C14 C15 C16 . . 121.35(17) ?
C14 C15 H15 . . 119.3 ?
C16 C15 H15 . . 119.3 ?
C17 C16 C15 . . 121.55(17) ?
C17 C16 C21 . . 118.89(18) ?
C15 C16 C21 . . 119.57(16) ?
C18 C17 C16 . . 121.66(18) ?
C18 C17 H17 . . 119.2 ?
C16 C17 H17 . . 119.2 ?
C17 C18 C19 . . 119.86(19) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.64(19) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 121.05(17) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C20 C21 C22 . . 124.26(15) ?
C20 C21 C16 . . 117.90(15) ?
C22 C21 C16 . . 117.83(16) ?
C13 C22 C21 . . 119.63(15) ?
C13 C22 C23 . . 117.23(15) ?
C21 C22 C23 . . 123.13(15) ?
O4 C23 O3 . . 123.43(15) ?
O4 C23 C22 . . 119.95(15) ?
O3 C23 C22 . . 116.61(16) ?
C29 C24 C25 . . 117.69(18) ?
C29 C24 C30 . . 119.59(17) ?
C25 C24 C30 . . 122.72(17) ?
C24 C25 C26 . . 121.2(2) ?
C24 C25 H25 . . 119.4 ?
C26 C25 H25 . . 119.4 ?
C27 C26 C25 . . 119.6(2) ?
C27 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C28 C27 C26 . . 119.7(2) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C29 C28 C27 . . 120.3(2) ?
C29 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
C28 C29 C24 . . 121.6(2) ?
C28 C29 H29 . . 119.2 ?
C24 C29 H29 . . 119.2 ?
N1 C30 C24 . . 109.71(14) ?
N1 C30 C31 . . 110.06(14) ?
C24 C30 C31 . . 113.80(16) ?
N1 C30 H30 . . 107.7 ?
C24 C30 H30 . . 107.7 ?
C31 C30 H30 . . 107.7 ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C30 N1 H1A . . 109.5 ?
C30 N1 H1B . . 109.5 ?
H1A N1 H1B . . 109.5 ?
C30 N1 H1C . . 109.5 ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
C37 C32 C33 . . 118.18(18) ?
C37 C32 C38 . . 119.39(17) ?
C33 C32 C38 . . 122.43(17) ?
C34 C33 C32 . . 121.3(2) ?
C34 C33 H33 . . 119.4 ?
C32 C33 H33 . . 119.4 ?
C35 C34 C33 . . 119.7(2) ?
C35 C34 H34 . . 120.2 ?
C33 C34 H34 . . 120.2 ?
C34 C35 C36 . . 119.4(2) ?
C34 C35 H35 . . 120.3 ?
C36 C35 H35 . . 120.3 ?
C37 C36 C35 . . 120.6(2) ?
C37 C36 H36 . . 119.7 ?
C35 C36 H36 . . 119.7 ?
C36 C37 C32 . . 120.9(2) ?
C36 C37 H37 . . 119.6 ?
C32 C37 H37 . . 119.6 ?
N2 C38 C32 . . 109.65(14) ?
N2 C38 C39 . . 109.90(14) ?
C32 C38 C39 . . 114.30(15) ?
N2 C38 H38 . . 107.6 ?
C32 C38 H38 . . 107.6 ?
C39 C38 H38 . . 107.6 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 N2 H2A . . 109.5 ?
C38 N2 H2B . . 109.5 ?
H2A N2 H2B . . 109.5 ?
C38 N2 H2C . . 109.5 ?
H2A N2 H2C . . 109.5 ?
H2B N2 H2C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.378(2) ?
C1 C10 . 1.423(2) ?
C1 C11 . 1.507(2) ?
C2 C3 . 1.402(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.361(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.409(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.413(3) ?
C5 C10 . 1.434(2) ?
C6 C7 . 1.355(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.402(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.364(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.416(2) ?
C9 H9 . 0.95 ?
C11 O2 . 1.245(2) ?
C11 O1 . 1.269(2) ?
C13 C22 . 1.373(2) ?
C13 C14 . 1.399(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.357(3) ?
C14 H14 . 0.95 ?
C15 C16 . 1.409(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.407(3) ?
C16 C21 . 1.434(2) ?
C17 C18 . 1.359(3) ?
C17 H17 . 0.95 ?
C18 C19 . 1.402(3) ?
C18 H18 . 0.95 ?
C19 C20 . 1.370(3) ?
C19 H19 . 0.95 ?
C20 C21 . 1.416(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.429(2) ?
C22 C23 . 1.511(2) ?
C23 O4 . 1.247(2) ?
C23 O3 . 1.2666(19) ?
C24 C29 . 1.380(3) ?
C24 C25 . 1.383(3) ?
C24 C30 . 1.515(2) ?
C25 C26 . 1.386(3) ?
C25 H25 . 0.95 ?
C26 C27 . 1.376(3) ?
C26 H26 . 0.95 ?
C27 C28 . 1.371(3) ?
C27 H27 . 0.95 ?
C28 C29 . 1.368(3) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 N1 . 1.488(2) ?
C30 C31 . 1.530(2) ?
C30 H30 . 1 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
N1 H1A . 0.91 ?
N1 H1B . 0.91 ?
N1 H1C . 0.91 ?
C32 C37 . 1.380(3) ?
C32 C33 . 1.387(3) ?
C32 C38 . 1.510(3) ?
C33 C34 . 1.382(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.379(3) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(3) ?
C35 H35 . 0.95 ?
C36 C37 . 1.374(3) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 N2 . 1.494(2) ?
C38 C39 . 1.524(3) ?
C38 H38 . 1 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
N2 H2A . 0.91 ?
N2 H2B . 0.91 ?
N2 H2C . 0.91 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1A O1 . 0.91 1.92 2.7305(19) 147
N1 H1B O4 1_565 0.91 1.86 2.7650(17) 178
N1 H1C O3 2_666 0.91 1.89 2.7716(18) 162
N2 H2A O3 . 0.91 1.91 2.7232(18) 147
N2 H2B O1 2_666 0.91 1.89 2.7695(19) 163
N2 H2C O2 1_645 0.91 1.86 2.7678(18) 175
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 C1 C2 C3 . . . . 0.1(3) ?
C11 C1 C2 C3 . . . . -178.48(17) ?
C1 C2 C3 C4 . . . . 1.2(3) ?
C2 C3 C4 C5 . . . . -1.4(3) ?
C3 C4 C5 C6 . . . . -179.69(19) ?
C3 C4 C5 C10 . . . . 0.4(3) ?
C4 C5 C6 C7 . . . . -179.2(2) ?
C10 C5 C6 C7 . . . . 0.7(3) ?
C5 C6 C7 C8 . . . . 0.0(3) ?
C6 C7 C8 C9 . . . . -0.5(3) ?
C7 C8 C9 C10 . . . . 0.2(3) ?
C8 C9 C10 C1 . . . . 178.48(17) ?
C8 C9 C10 C5 . . . . 0.5(3) ?
C2 C1 C10 C9 . . . . -179.02(17) ?
C11 C1 C10 C9 . . . . -0.5(3) ?
C2 C1 C10 C5 . . . . -1.1(2) ?
C11 C1 C10 C5 . . . . 177.40(15) ?
C4 C5 C10 C9 . . . . 178.92(17) ?
C6 C5 C10 C9 . . . . -1.0(2) ?
C4 C5 C10 C1 . . . . 0.8(2) ?
C6 C5 C10 C1 . . . . -179.05(17) ?
C2 C1 C11 O2 . . . . -145.61(17) ?
C10 C1 C11 O2 . . . . 35.9(2) ?
C2 C1 C11 O1 . . . . 34.2(2) ?
C10 C1 C11 O1 . . . . -144.34(16) ?
C22 C13 C14 C15 . . . . -0.4(3) ?
C13 C14 C15 C16 . . . . 0.5(3) ?
C14 C15 C16 C17 . . . . 179.5(2) ?
C14 C15 C16 C21 . . . . 0.1(3) ?
C15 C16 C17 C18 . . . . 179.7(2) ?
C21 C16 C17 C18 . . . . -0.8(3) ?
C16 C17 C18 C19 . . . . 0.0(3) ?
C17 C18 C19 C20 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . 0.1(3) ?
C19 C20 C21 C22 . . . . -179.38(17) ?
C19 C20 C21 C16 . . . . -0.9(3) ?
C17 C16 C21 C20 . . . . 1.2(2) ?
C15 C16 C21 C20 . . . . -179.26(16) ?
C17 C16 C21 C22 . . . . 179.79(17) ?
C15 C16 C21 C22 . . . . -0.7(2) ?
C14 C13 C22 C21 . . . . -0.3(3) ?
C14 C13 C22 C23 . . . . 178.68(17) ?
C20 C21 C22 C13 . . . . 179.28(16) ?
C16 C21 C22 C13 . . . . 0.8(2) ?
C20 C21 C22 C23 . . . . 0.4(2) ?
C16 C21 C22 C23 . . . . -178.09(15) ?
C13 C22 C23 O4 . . . . 148.21(17) ?
C21 C22 C23 O4 . . . . -32.8(2) ?
C13 C22 C23 O3 . . . . -31.1(2) ?
C21 C22 C23 O3 . . . . 147.86(16) ?
C29 C24 C25 C26 . . . . -0.5(3) ?
C30 C24 C25 C26 . . . . 178.71(19) ?
C24 C25 C26 C27 . . . . -0.3(3) ?
C25 C26 C27 C28 . . . . 1.0(4) ?
C26 C27 C28 C29 . . . . -0.9(4) ?
C27 C28 C29 C24 . . . . 0.1(3) ?
C25 C24 C29 C28 . . . . 0.6(3) ?
C30 C24 C29 C28 . . . . -178.65(19) ?
C29 C24 C30 N1 . . . . 103.07(19) ?
C25 C24 C30 N1 . . . . -76.1(2) ?
C29 C24 C30 C31 . . . . -133.13(19) ?
C25 C24 C30 C31 . . . . 47.6(2) ?
C37 C32 C33 C34 . . . . 0.1(3) ?
C38 C32 C33 C34 . . . . -179.00(19) ?
C32 C33 C34 C35 . . . . 0.3(3) ?
C33 C34 C35 C36 . . . . -0.7(4) ?
C34 C35 C36 C37 . . . . 0.7(4) ?
C35 C36 C37 C32 . . . . -0.3(3) ?
C33 C32 C37 C36 . . . . -0.1(3) ?
C38 C32 C37 C36 . . . . 179.04(18) ?
C37 C32 C38 N2 . . . . -103.52(19) ?
C33 C32 C38 N2 . . . . 75.6(2) ?
C37 C32 C38 C39 . . . . 132.58(19) ?
C33 C32 C38 C39 . . . . -48.3(2) ?
