#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:20:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205766.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_7205766
loop_
_publ_author_name
'Lemmerer, Andreas'
_publ_section_title
;
 Steric effects in hydrogen bonded columns of salts of benzoic acid and
 1-adamantanecarboxylic acid with the cyclic amines CnH2n+1NH2, n = 5,
 6, 7, 8 and 12
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2849
_journal_paper_doi               10.1039/c0ce00749h
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H26 N, C7 H5 O2'
_chemical_formula_sum            'C19 H31 N O2'
_chemical_formula_weight         305.45
_chemical_name_systematic
;
(cyclododecylammonium).(benzoate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-10-13T13:27:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2730(5)
_cell_length_b                   27.265(2)
_cell_length_c                   10.4419(8)
_cell_measurement_reflns_used    5780
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.46
_cell_volume                     1785.9(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker 2004)'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.062
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18921
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker XPREP (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; Friedel Pairs 2084'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                3637
_reflns_number_total             4330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00749h.txt
_cod_data_source_block           5
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7205766
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6229(4) 0.23153(10) 0.5491(2) 0.0226(5) Uani 1 1 d . . .
C2 C 0.4226(4) 0.23407(11) 0.6053(3) 0.0285(6) Uani 1 1 d . . .
H2 H 0.3588 0.265 0.6213 0.034 Uiso 1 1 calc R . .
C3 C 0.3167(5) 0.19141(13) 0.6375(3) 0.0379(7) Uani 1 1 d . . .
H3 H 0.1804 0.1932 0.6763 0.045 Uiso 1 1 calc R . .
C4 C 0.4081(6) 0.14614(13) 0.6138(3) 0.0413(8) Uani 1 1 d . . .
H4 H 0.3346 0.117 0.6365 0.05 Uiso 1 1 calc R . .
C5 C 0.6039(6) 0.14334(12) 0.5578(3) 0.0381(7) Uani 1 1 d . . .
H5 H 0.6651 0.1122 0.54 0.046 Uiso 1 1 calc R . .
C6 C 0.7133(5) 0.18577(11) 0.5270(3) 0.0289(6) Uani 1 1 d . . .
H6 H 0.8512 0.1836 0.4905 0.035 Uiso 1 1 calc R . .
C7 C 0.7410(4) 0.27724(10) 0.5113(3) 0.0256(5) Uani 1 1 d . . .
O1 O 0.6287(3) 0.31446(8) 0.4861(2) 0.0357(5) Uani 1 1 d . . .
O2 O 0.9369(3) 0.27513(9) 0.5068(3) 0.0449(6) Uani 1 1 d . . .
C8 C 0.1036(4) 0.48919(10) 0.2216(2) 0.0226(5) Uani 1 1 d . . .
C9 C -0.0948(4) 0.48437(11) 0.1642(3) 0.0291(6) Uani 1 1 d . . .
H9 H -0.1542 0.4527 0.1509 0.035 Uiso 1 1 calc R . .
C10 C -0.2071(5) 0.52597(15) 0.1260(3) 0.0400(8) Uani 1 1 d . . .
H10 H -0.342 0.5228 0.0849 0.048 Uiso 1 1 calc R . .
C11 C -0.1218(6) 0.57176(13) 0.1480(3) 0.0446(8) Uani 1 1 d . . .
H11 H -0.1995 0.6001 0.123 0.054 Uiso 1 1 calc R . .
C12 C 0.0741(6) 0.57680(11) 0.2056(3) 0.0404(7) Uani 1 1 d . . .
H12 H 0.1311 0.6086 0.2209 0.049 Uiso 1 1 calc R . .
C13 C 0.1885(5) 0.53570(11) 0.2413(3) 0.0295(6) Uani 1 1 d . . .
H13 H 0.3257 0.5392 0.2794 0.035 Uiso 1 1 calc R . .
C14 C 0.2283(4) 0.44499(10) 0.2659(3) 0.0248(5) Uani 1 1 d . . .
O3 O 0.1194(3) 0.40733(8) 0.2947(2) 0.0358(5) Uani 1 1 d . . .
O4 O 0.4230(3) 0.44766(9) 0.2717(3) 0.0440(6) Uani 1 1 d . . .
C15 C 0.2205(4) 0.28349(10) 0.2365(3) 0.0246(5) Uani 1 1 d . . .
H15 H 0.0649 0.2794 0.2181 0.029 Uiso 1 1 calc R . .
C16 C 0.3184(4) 0.30942(11) 0.1216(3) 0.0288(6) Uani 1 1 d . . .
H16A H 0.2372 0.34 0.1057 0.035 Uiso 1 1 calc R . .
H16B H 0.2991 0.2882 0.0455 0.035 Uiso 1 1 calc R . .
C17 C 0.5549(4) 0.32265(11) 0.1327(3) 0.0306(6) Uani 1 1 d . . .
H17A H 0.634 0.2941 0.1673 0.037 Uiso 1 1 calc R . .
H17B H 0.5717 0.35 0.1942 0.037 Uiso 1 1 calc R . .
C18 C 0.6525(5) 0.33758(11) 0.0044(3) 0.0331(6) Uani 1 1 d . . .
H18A H 0.5648 0.3641 -0.0336 0.04 Uiso 1 1 calc R . .
H18B H 0.7968 0.351 0.0206 0.04 Uiso 1 1 calc R . .
C19 C 0.6695(5) 0.29588(11) -0.0923(3) 0.0323(6) Uani 1 1 d . . .
H19A H 0.7032 0.3099 -0.1772 0.039 Uiso 1 1 calc R . .
H19B H 0.5294 0.2793 -0.0994 0.039 Uiso 1 1 calc R . .
C20 C 0.8386(5) 0.25781(12) -0.0573(3) 0.0316(6) Uani 1 1 d . . .
H20A H 0.8511 0.2564 0.0372 0.038 Uiso 1 1 calc R . .
H20B H 0.9774 0.2692 -0.0906 0.038 Uiso 1 1 calc R . .
C21 C 0.7983(5) 0.20581(12) -0.1072(3) 0.0324(6) Uani 1 1 d . . .
H21A H 0.7799 0.2072 -0.2014 0.039 Uiso 1 1 calc R . .
H21B H 0.9258 0.1855 -0.0888 0.039 Uiso 1 1 calc R . .
C22 C 0.6044(5) 0.18079(12) -0.0499(3) 0.0339(6) Uani 1 1 d . . .
H22A H 0.5776 0.1499 -0.097 0.041 Uiso 1 1 calc R . .
H22B H 0.4787 0.2022 -0.0629 0.041 Uiso 1 1 calc R . .
C23 C 0.6251(4) 0.16912(11) 0.0923(3) 0.0304(6) Uani 1 1 d . . .
H23A H 0.6794 0.1986 0.1372 0.036 Uiso 1 1 calc R . .
H23B H 0.7322 0.1428 0.1034 0.036 Uiso 1 1 calc R . .
C24 C 0.4179(5) 0.15299(10) 0.1557(3) 0.0317(6) Uani 1 1 d . . .
H24A H 0.4509 0.1408 0.2429 0.038 Uiso 1 1 calc R . .
H24B H 0.3563 0.1254 0.1061 0.038 Uiso 1 1 calc R . .
C25 C 0.2517(4) 0.19375(11) 0.1651(3) 0.0294(6) Uani 1 1 d . . .
H25A H 0.1125 0.1791 0.1878 0.035 Uiso 1 1 calc R . .
H25B H 0.2356 0.2097 0.0804 0.035 Uiso 1 1 calc R . .
C26 C 0.3110(4) 0.23270(10) 0.2649(3) 0.0270(6) Uani 1 1 d . . .
H26A H 0.2591 0.2219 0.3496 0.032 Uiso 1 1 calc R . .
H26B H 0.4683 0.2351 0.2703 0.032 Uiso 1 1 calc R . .
N1 N 0.2411(3) 0.31450(8) 0.3539(2) 0.0239(4) Uani 1 1 d . . .
H1A H 0.3748 0.3113 0.3872 0.036 Uiso 1 1 calc R . .
H1B H 0.1438 0.3046 0.4128 0.036 Uiso 1 1 calc R . .
H1C H 0.2171 0.3465 0.3331 0.036 Uiso 1 1 calc R . .
C27 C 0.7175(4) 0.44128(10) 0.5401(3) 0.0255(5) Uani 1 1 d . . .
H27 H 0.5625 0.4457 0.5585 0.031 Uiso 1 1 calc R . .
C28 C 0.8187(4) 0.41659(11) 0.6570(3) 0.0300(6) Uani 1 1 d . . .
H28A H 0.8055 0.4391 0.7309 0.036 Uiso 1 1 calc R . .
H28B H 0.7354 0.3867 0.6769 0.036 Uiso 1 1 calc R . .
C29 C 1.0528(5) 0.40202(12) 0.6448(3) 0.0334(6) Uani 1 1 d . . .
H29A H 1.1333 0.4299 0.6084 0.04 Uiso 1 1 calc R . .
H29B H 1.064 0.3742 0.5844 0.04 Uiso 1 1 calc R . .
C30 C 1.1551(5) 0.38731(12) 0.7733(3) 0.0361(7) Uani 1 1 d . . .
H30A H 1.0699 0.3605 0.8112 0.043 Uiso 1 1 calc R . .
H30B H 1.2996 0.3742 0.7568 0.043 Uiso 1 1 calc R . .
C31 C 1.1735(5) 0.42878(11) 0.8708(3) 0.0319(6) Uani 1 1 d . . .
H31A H 1.213 0.4147 0.9551 0.038 Uiso 1 1 calc R . .
H31B H 1.0323 0.4446 0.8798 0.038 Uiso 1 1 calc R . .
C32 C 1.3371(5) 0.46789(12) 0.8354(3) 0.0350(7) Uani 1 1 d . . .
H32A H 1.3492 0.4689 0.741 0.042 Uiso 1 1 calc R . .
H32B H 1.4777 0.4579 0.8705 0.042 Uiso 1 1 calc R . .
C33 C 1.2868(5) 0.51978(12) 0.8834(3) 0.0359(7) Uani 1 1 d . . .
H33A H 1.2659 0.5185 0.9772 0.043 Uiso 1 1 calc R . .
H33B H 1.4114 0.5411 0.867 0.043 Uiso 1 1 calc R . .
C34 C 1.0921(5) 0.54268(11) 0.8221(3) 0.0325(6) Uani 1 1 d . . .
H34A H 1.0543 0.5726 0.8706 0.039 Uiso 1 1 calc R . .
H34B H 0.9715 0.5195 0.8293 0.039 Uiso 1 1 calc R . .
C35 C 1.1193(5) 0.55637(12) 0.6812(3) 0.0321(6) Uani 1 1 d . . .
H35A H 1.2245 0.5833 0.6756 0.039 Uiso 1 1 calc R . .
H35B H 1.179 0.5278 0.6354 0.039 Uiso 1 1 calc R . .
C36 C 0.9155(5) 0.57231(11) 0.6129(3) 0.0340(7) Uani 1 1 d . . .
H36A H 0.9519 0.5837 0.5258 0.041 Uiso 1 1 calc R . .
H36B H 0.8536 0.6005 0.6596 0.041 Uiso 1 1 calc R . .
C37 C 0.7469(4) 0.53191(11) 0.6019(3) 0.0310(6) Uani 1 1 d . . .
H37A H 0.7255 0.517 0.6872 0.037 Uiso 1 1 calc R . .
H37B H 0.61 0.5467 0.5743 0.037 Uiso 1 1 calc R . .
C38 C 0.8083(4) 0.49170(10) 0.5070(3) 0.0280(6) Uani 1 1 d . . .
H38A H 0.7573 0.5012 0.4205 0.034 Uiso 1 1 calc R . .
H38B H 0.9657 0.4894 0.504 0.034 Uiso 1 1 calc R . .
N2 N 0.7337(3) 0.40897(9) 0.4245(2) 0.0250(5) Uani 1 1 d . . .
H2A H 0.866 0.4119 0.3902 0.037 Uiso 1 1 calc R . .
H2B H 0.634 0.4182 0.3655 0.037 Uiso 1 1 calc R . .
H2C H 0.7108 0.3772 0.4476 0.037 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 '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 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.28
1 0 0 0.29
0 0 1 0.05
0 0 -1 0.05
0 1 0 0.05
0 -1 0 0.05
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
_geom_angle_publ_flag
C6 C1 C2 119.0(2) . . ?
C6 C1 C7 119.9(2) . . ?
C2 C1 C7 121.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 125.8(3) . . ?
O2 C7 C1 117.7(3) . . ?
O1 C7 C1 116.5(2) . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 C14 121.3(3) . . ?
C13 C8 C14 119.1(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C8 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O4 C14 O3 125.1(3) . . ?
O4 C14 C8 118.8(2) . . ?
O3 C14 C8 116.1(2) . . ?
N1 C15 C26 108.9(2) . . ?
N1 C15 C16 110.5(2) . . ?
C26 C15 C16 115.0(2) . . ?
N1 C15 H15 107.4 . . ?
C26 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
C15 C16 C17 116.5(2) . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 113.0(2) . . ?
C16 C17 H17A 109 . . ?
C18 C17 H17A 109 . . ?
C16 C17 H17B 109 . . ?
C18 C17 H17B 109 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 114.3(2) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 113.6(2) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 115.8(2) . . ?
C19 C20 H20A 108.3 . . ?
C21 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
C21 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 114.3(2) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 C23 114.5(2) . . ?
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 . . ?
C22 C23 C24 114.6(2) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 113.7(2) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.7(2) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C15 C26 C25 114.1(2) . . ?
C15 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C15 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C15 N1 H1A 109.5 . . ?
C15 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C15 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N2 C27 C28 110.8(2) . . ?
N2 C27 C38 108.6(2) . . ?
C28 C27 C38 115.1(2) . . ?
N2 C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C38 C27 H27 107.4 . . ?
C29 C28 C27 116.2(2) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 113.0(3) . . ?
C28 C29 H29A 109 . . ?
C30 C29 H29A 109 . . ?
C28 C29 H29B 109 . . ?
C30 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 114.7(3) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 113.8(3) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 115.1(3) . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 C32 114.2(2) . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 114.4(2) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 114.9(2) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 114.0(2) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 112.8(2) . . ?
C38 C37 H37A 109 . . ?
C36 C37 H37A 109 . . ?
C38 C37 H37B 109 . . ?
C36 C37 H37B 109 . . ?
H37A C37 H37B 107.8 . . ?
C27 C38 C37 113.7(2) . . ?
C27 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C27 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C27 N2 H2A 109.5 . . ?
C27 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C27 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.390(4) . ?
C1 C2 1.393(4) . ?
C1 C7 1.504(4) . ?
C2 C3 1.382(4) . ?
C2 H2 0.95 . ?
C3 C4 1.384(5) . ?
C3 H3 0.95 . ?
C4 C5 1.367(5) . ?
C4 H4 0.95 . ?
C5 C6 1.384(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 O2 1.232(3) . ?
C7 O1 1.262(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.390(4) . ?
C8 C14 1.508(4) . ?
C9 C10 1.392(4) . ?
C9 H9 0.95 . ?
C10 C11 1.377(5) . ?
C10 H10 0.95 . ?
C11 C12 1.371(5) . ?
C11 H11 0.95 . ?
C12 C13 1.381(4) . ?
C12 H12 0.95 . ?
C13 H13 0.95 . ?
C14 O4 1.224(3) . ?
C14 O3 1.271(3) . ?
C15 N1 1.494(3) . ?
C15 C26 1.525(4) . ?
C15 C16 1.526(4) . ?
C15 H15 1 . ?
C16 C17 1.530(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.532(4) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.527(4) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.531(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.522(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.523(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.527(4) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 C25 1.528(4) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.532(4) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
N1 H1A 0.91 . ?
N1 H1B 0.91 . ?
N1 H1C 0.91 . ?
C27 N2 1.498(4) . ?
C27 C28 1.528(4) . ?
C27 C38 1.529(4) . ?
C27 H27 1 . ?
C28 C29 1.527(4) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.536(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.526(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.527(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.534(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.510(5) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.529(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.523(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.531(4) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.529(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
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_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.91 1.89 2.787(3) 167 .
N1 H1B O2 0.91 1.82 2.718(3) 168 1_455
N1 H1C O3 0.91 1.81 2.714(3) 170 .
N2 H2A O3 0.91 1.89 2.782(3) 168 1_655
N2 H2B O4 0.91 1.83 2.722(3) 167 .
N2 H2C O1 0.91 1.83 2.738(3) 172 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.3(4) . . . . ?
C7 C1 C2 C3 179.2(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C4 C5 C6 C1 -1.9(4) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C7 C1 C6 C5 -178.1(3) . . . . ?
C6 C1 C7 O2 -26.4(4) . . . . ?
C2 C1 C7 O2 154.2(3) . . . . ?
C6 C1 C7 O1 153.2(3) . . . . ?
C2 C1 C7 O1 -26.3(4) . . . . ?
C13 C8 C9 C10 0.4(4) . . . . ?
C14 C8 C9 C10 179.1(3) . . . . ?
C8 C9 C10 C11 -1.3(4) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C8 -1.4(5) . . . . ?
C9 C8 C13 C12 1.0(4) . . . . ?
C14 C8 C13 C12 -177.8(3) . . . . ?
C9 C8 C14 O4 153.5(3) . . . . ?
C13 C8 C14 O4 -27.7(4) . . . . ?
C9 C8 C14 O3 -26.5(4) . . . . ?
C13 C8 C14 O3 152.2(3) . . . . ?
N1 C15 C16 C17 59.2(3) . . . . ?
C26 C15 C16 C17 -64.6(3) . . . . ?
C15 C16 C17 C18 166.9(2) . . . . ?
C16 C17 C18 C19 -68.1(3) . . . . ?
C17 C18 C19 C20 -70.9(3) . . . . ?
C18 C19 C20 C21 152.2(3) . . . . ?
C19 C20 C21 C22 -65.8(3) . . . . ?
C20 C21 C22 C23 -67.2(4) . . . . ?
C21 C22 C23 C24 169.1(2) . . . . ?
C22 C23 C24 C25 -68.2(3) . . . . ?
C23 C24 C25 C26 -71.9(3) . . . . ?
N1 C15 C26 C25 165.8(2) . . . . ?
C16 C15 C26 C25 -69.5(3) . . . . ?
C24 C25 C26 C15 152.0(2) . . . . ?
N2 C27 C28 C29 57.7(3) . . . . ?
C38 C27 C28 C29 -65.9(3) . . . . ?
C27 C28 C29 C30 168.3(3) . . . . ?
C28 C29 C30 C31 -65.7(4) . . . . ?
C29 C30 C31 C32 -69.9(3) . . . . ?
C30 C31 C32 C33 149.7(3) . . . . ?
C31 C32 C33 C34 -66.7(3) . . . . ?
C32 C33 C34 C35 -70.0(3) . . . . ?
C33 C34 C35 C36 171.3(3) . . . . ?
C34 C35 C36 C37 -64.5(3) . . . . ?
C35 C36 C37 C38 -71.1(3) . . . . ?
N2 C27 C38 C37 164.0(2) . . . . ?
C28 C27 C38 C37 -71.2(3) . . . . ?
C36 C37 C38 C27 150.2(2) . . . . ?
