#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/63/1516391.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_1516391
loop_
_publ_author_name
'Ghosh, Kumaresh'
'Masanta, Goutam'
'Fröhlich, Roland'
'Petsalakis, Ioannis D.'
'Theodorakopoulos, Giannoula'
_publ_section_title
;
 Triphenylamine-based receptors in selective recognition of dicarboxylic
 acids.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              7800
_journal_page_last               7809
_journal_paper_doi               10.1021/jp901151w
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C39 H39 N5 O6'
_chemical_formula_weight         673.75
_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   'at N10 from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.441(1)
_cell_length_b                   42.197(1)
_cell_length_c                   8.299(1)
_cell_measurement_reflns_used    5504
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     3402.9(6)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            34946
_diffrn_reflns_theta_full        67.91
_diffrn_reflns_theta_max         67.91
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9644
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0881
_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)+(0.1052P)²+3.7280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2487
_reflns_number_gt                4358
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp901151w_si_001.cif
_cod_data_source_block           fro3478
_cod_original_cell_volume        3402.9(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1516391
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5519(4) 0.16559(7) 0.8015(4) 0.0648(9) Uani 1 1 d . . .
C2A C 0.6152(4) 0.17370(9) 0.9783(5) 0.0572(9) Uani 1 1 d . . .
C3A C 0.6476(5) 0.15065(9) 1.1062(5) 0.0656(11) Uani 1 1 d . . .
H3A H 0.6241 0.1294 1.0752 0.079 Uiso 1 1 calc R . .
C4A C 0.7138(4) 0.15847(9) 1.2782(5) 0.0610(10) Uani 1 1 d . . .
H4A H 0.7360 0.1425 1.3630 0.073 Uiso 1 1 calc R . .
C5A C 0.7481(4) 0.18987(9) 1.3272(5) 0.0552(9) Uani 1 1 d . . .
C6A C 0.7083(4) 0.21303(9) 1.2002(5) 0.0621(10) Uani 1 1 d . . .
H6A H 0.7254 0.2344 1.2320 0.075 Uiso 1 1 calc R . .
C7A C 0.6440(4) 0.20525(9) 1.0280(5) 0.0623(10) Uani 1 1 d . . .
H7A H 0.6193 0.2213 0.9436 0.075 Uiso 1 1 calc R . .
C8A C 0.8250(4) 0.19956(9) 1.5096(5) 0.0616(10) Uani 1 1 d . . .
O9A O 0.8140(4) 0.22614(8) 1.5599(4) 0.0963(11) Uani 1 1 d . . .
N10A N 0.9080(4) 0.17716(9) 1.6140(4) 0.0624(9) Uani 1 1 d . . .
H1A H 0.925(5) 0.1624(11) 1.570(6) 0.068(14) Uiso 1 1 d . . .
C11A C 0.9823(4) 0.17878(10) 1.7916(5) 0.0630(10) Uani 1 1 d . . .
N12A N 1.0858(4) 0.15816(8) 1.8493(4) 0.0620(8) Uani 1 1 d . . .
C13A C 1.1606(5) 0.15672(11) 2.0218(6) 0.0728(12) Uani 1 1 d . . .
C14A C 1.1272(6) 0.17545(14) 2.1376(6) 0.0902(15) Uani 1 1 d . . .
H14A H 1.1767 0.1736 2.2573 0.108 Uiso 1 1 calc R . .
C15A C 1.0215(6) 0.19657(15) 2.0759(7) 0.0958(17) Uani 1 1 d . . .
H15A H 0.9993 0.2095 2.1541 0.115 Uiso 1 1 calc R . .
C16A C 0.9466(5) 0.19928(13) 1.9011(6) 0.0813(14) Uani 1 1 d . . .
H16A H 0.8751 0.2141 1.8575 0.098 Uiso 1 1 calc R . .
C17A C 1.2816(6) 0.13461(13) 2.0782(7) 0.0915(15) Uani 1 1 d . . .
H17A H 1.2500 0.1131 2.0821 0.137 Uiso 1 1 calc R . .
H17B H 1.3447 0.1407 2.1924 0.137 Uiso 1 1 calc R . .
H17C H 1.3284 0.1357 1.9967 0.137 Uiso 1 1 calc R . .
C2B C 0.5978(4) 0.13920(9) 0.7323(5) 0.0587(10) Uani 1 1 d . . .
C3B C 0.7328(4) 0.12809(9) 0.8054(5) 0.0630(10) Uani 1 1 d . . .
H3B H 0.7955 0.1381 0.9037 0.076 Uiso 1 1 calc R . .
C4B C 0.7747(4) 0.10250(10) 0.7343(5) 0.0616(10) Uani 1 1 d . . .
H4B H 0.8661 0.0954 0.7855 0.074 Uiso 1 1 calc R . .
C5B C 0.6861(4) 0.08684(9) 0.5895(5) 0.0575(9) Uani 1 1 d . . .
C6B C 0.5522(4) 0.09828(9) 0.5155(5) 0.0642(11) Uani 1 1 d . . .
H6B H 0.4900 0.0883 0.4166 0.077 Uiso 1 1 calc R . .
C7B C 0.5092(4) 0.12414(9) 0.5852(5) 0.0660(11) Uani 1 1 d . . .
H7B H 0.4186 0.1316 0.5320 0.079 Uiso 1 1 calc R . .
C8B C 0.7417(4) 0.05916(10) 0.5268(5) 0.0619(10) Uani 1 1 d . . .
O9B O 0.8643(3) 0.05279(8) 0.5880(4) 0.0872(10) Uani 1 1 d . . .
N10B N 0.6508(4) 0.04084(8) 0.4007(4) 0.0596(8) Uani 1 1 d . . .
H1B H 0.565(4) 0.0438(9) 0.371(5) 0.049(11) Uiso 1 1 d . . .
C11B C 0.6814(4) 0.01243(9) 0.3307(5) 0.0577(10) Uani 1 1 d . . .
N12B N 0.5717(4) -0.00596(7) 0.2531(4) 0.0595(8) Uani 1 1 d . . .
C13B C 0.5887(5) -0.03291(9) 0.1749(5) 0.0639(11) Uani 1 1 d . . .
C14B C 0.7162(5) -0.04156(11) 0.1769(6) 0.0745(13) Uani 1 1 d . . .
H14B H 0.7264 -0.0604 0.1221 0.089 Uiso 1 1 calc R . .
C15B C 0.8280(5) -0.02284(12) 0.2585(6) 0.0816(14) Uani 1 1 d . . .
H15B H 0.9155 -0.0289 0.2615 0.098 Uiso 1 1 calc R . .
C16B C 0.8117(5) 0.00492(11) 0.3363(6) 0.0727(12) Uani 1 1 d . . .
H16B H 0.8869 0.0183 0.3915 0.087 Uiso 1 1 calc R . .
C17B C 0.4637(6) -0.05261(11) 0.0884(6) 0.0834(14) Uani 1 1 d . . .
H17D H 0.4468 -0.0660 0.1737 0.125 Uiso 1 1 calc R . .
H17E H 0.4779 -0.0658 0.0007 0.125 Uiso 1 1 calc R . .
H17F H 0.3850 -0.0389 0.0347 0.125 Uiso 1 1 calc R . .
C101 C 0.4547(4) 0.18713(9) 0.6882(5) 0.0612(10) Uani 1 1 d . . .
C102 C 0.4804(5) 0.20174(11) 0.5551(6) 0.0768(12) Uani 1 1 d . . .
H102 H 0.5604 0.1969 0.5332 0.092 Uiso 1 1 calc R . .
C103 C 0.3863(6) 0.22386(13) 0.4530(7) 0.0926(16) Uani 1 1 d . . .
H103 H 0.4044 0.2341 0.3630 0.111 Uiso 1 1 calc R . .
C104 C 0.2705(6) 0.23079(13) 0.4803(8) 0.0913(16) Uani 1 1 d . . .
C105 C 0.2431(5) 0.21606(13) 0.6070(8) 0.0908(16) Uani 1 1 d . . .
H105 H 0.1604 0.2206 0.6232 0.109 Uiso 1 1 calc R . .
C106 C 0.3338(5) 0.19439(11) 0.7144(6) 0.0749(12) Uani 1 1 d . . .
H106 H 0.3140 0.1846 0.8044 0.090 Uiso 1 1 calc R . .
C107 C 0.1419(12) 0.2509(2) 0.4171(12) 0.198(5) Uani 1 1 d . . .
H10A H 0.0759 0.2428 0.4640 0.297 Uiso 1 1 calc R . .
H10B H 0.1022 0.2503 0.2917 0.297 Uiso 1 1 calc R . .
H10C H 0.1651 0.2726 0.4552 0.297 Uiso 1 1 calc R . .
O21 O -0.0242(6) 0.12452(15) 0.4498(6) 0.182(3) Uani 1 1 d . . .
O22 O 0.1700(4) 0.11613(10) 0.6547(5) 0.1031(13) Uani 1 1 d . . .
H22 H 0.1333 0.1265 0.7111 0.155 Uiso 1 1 calc R . .
O23 O 0.3390(3) 0.05045(7) 0.2465(4) 0.0789(9) Uani 1 1 d . . .
O24 O 0.3215(4) -0.00189(7) 0.2552(5) 0.0880(10) Uani 1 1 d . . .
H24 H 0.4006 -0.0013 0.2541 0.132 Uiso 1 1 calc R . .
C21 C 0.0817(5) 0.11095(11) 0.5019(6) 0.0745(12) Uani 1 1 d . . .
C22 C 0.1216(5) 0.08767(12) 0.3936(6) 0.0793(13) Uani 1 1 d . . .
H22A H 0.1567 0.0685 0.4621 0.095 Uiso 1 1 calc R . .
H22B H 0.1965 0.0967 0.3636 0.095 Uiso 1 1 calc R . .
C23 C 0.0059(5) 0.07869(12) 0.2304(6) 0.0839(14) Uani 1 1 d . . .
H23A H -0.0331 0.0981 0.1668 0.101 Uiso 1 1 calc R . .
H23B H -0.0662 0.0686 0.2617 0.101 Uiso 1 1 calc R . .
C24 C 0.0431(5) 0.05675(12) 0.1105(6) 0.0825(14) Uani 1 1 d . . .
H24A H 0.1002 0.0685 0.0601 0.099 Uiso 1 1 calc R . .
H24B H -0.0418 0.0508 0.0154 0.099 Uiso 1 1 calc R . .
C25 C 0.1193(5) 0.02647(11) 0.1915(7) 0.0817(14) Uani 1 1 d . . .
H25A H 0.1023 0.0222 0.2981 0.098 Uiso 1 1 calc R . .
H25B H 0.0793 0.0089 0.1119 0.098 Uiso 1 1 calc R . .
C26 C 0.2702(5) 0.02645(11) 0.2340(5) 0.0637(10) Uani 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2A N1 C2B 120.8(3) . .
C2A N1 C101 118.6(3) . .
C2B N1 C101 119.9(3) . .
C3A C2A C7A 118.5(4) . .
C3A C2A N1 121.0(3) . .
C7A C2A N1 120.5(3) . .
C4A C3A C2A 120.9(4) . .
C4A C3A H3A 119.5 . .
C2A C3A H3A 119.5 . .
C3A C4A C5A 120.5(4) . .
C3A C4A H4A 119.7 . .
C5A C4A H4A 119.7 . .
C6A C5A C4A 118.3(4) . .
C6A C5A C8A 118.7(3) . .
C4A C5A C8A 122.9(4) . .
C7A C6A C5A 121.2(4) . .
C7A C6A H6A 119.4 . .
C5A C6A H6A 119.4 . .
C6A C7A C2A 120.3(4) . .
C6A C7A H7A 119.8 . .
C2A C7A H7A 119.8 . .
O9A C8A N10A 122.7(4) . .
O9A C8A C5A 121.2(4) . .
N10A C8A C5A 116.0(3) . .
C8A N10A C11A 128.3(4) . .
C8A N10A H1A 117(3) . .
C11A N10A H1A 114(3) . .
N12A C11A N10A 114.4(3) . .
N12A C11A C16A 122.9(4) . .
N10A C11A C16A 122.6(4) . .
C11A N12A C13A 119.1(4) . .
N12A C13A C14A 120.8(5) . .
N12A C13A C17A 116.8(4) . .
C14A C13A C17A 122.4(5) . .
C15A C14A C13A 119.2(5) . .
C15A C14A H14A 120.4 . .
C13A C14A H14A 120.4 . .
C14A C15A C16A 121.3(5) . .
C14A C15A H15A 119.4 . .
C16A C15A H15A 119.4 . .
C15A C16A C11A 116.7(5) . .
C15A C16A H16A 121.7 . .
C11A C16A H16A 121.7 . .
C13A C17A H17A 109.5 . .
C13A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C13A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C7B C2B C3B 118.1(4) . .
C7B C2B N1 120.1(4) . .
C3B C2B N1 121.8(4) . .
C4B C3B C2B 120.4(4) . .
C4B C3B H3B 119.8 . .
C2B C3B H3B 119.8 . .
C3B C4B C5B 122.0(4) . .
C3B C4B H4B 119.0 . .
C5B C4B H4B 119.0 . .
C4B C5B C6B 117.4(4) . .
C4B C5B C8B 117.2(4) . .
C6B C5B C8B 125.4(4) . .
C7B C6B C5B 121.1(4) . .
C7B C6B H6B 119.5 . .
C5B C6B H6B 119.5 . .
C6B C7B C2B 121.0(4) . .
C6B C7B H7B 119.5 . .
C2B C7B H7B 119.5 . .
O9B C8B N10B 121.5(4) . .
O9B C8B C5B 120.9(4) . .
N10B C8B C5B 117.6(4) . .
C8B N10B C11B 126.5(4) . .
C8B N10B H1B 120(3) . .
C11B N10B H1B 112(3) . .
N12B C11B C16B 122.8(4) . .
N12B C11B N10B 114.0(4) . .
C16B C11B N10B 123.1(4) . .
C11B N12B C13B 118.6(4) . .
N12B C13B C14B 120.9(4) . .
N12B C13B C17B 117.0(4) . .
C14B C13B C17B 122.1(4) . .
C15B C14B C13B 120.0(4) . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C14B C15B C16B 119.6(4) . .
C14B C15B H15B 120.2 . .
C16B C15B H15B 120.2 . .
C15B C16B C11B 117.9(5) . .
C15B C16B H16B 121.0 . .
C11B C16B H16B 121.0 . .
C13B C17B H17D 109.5 . .
C13B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C13B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C102 C101 C106 118.8(4) . .
C102 C101 N1 120.9(4) . .
C106 C101 N1 120.2(4) . .
C101 C102 C103 119.2(5) . .
C101 C102 H102 120.4 . .
C103 C102 H102 120.4 . .
C104 C103 C102 121.4(5) . .
C104 C103 H103 119.3 . .
C102 C103 H103 119.3 . .
C105 C104 C103 119.8(5) . .
C105 C104 C107 96.6(6) . .
C103 C104 C107 143.6(7) . .
C104 C105 C106 121.3(5) . .
C104 C105 H105 119.3 . .
C106 C105 H105 119.3 . .
C105 C106 C101 119.5(5) . .
C105 C106 H106 120.3 . .
C101 C106 H106 120.3 . .
C104 C107 H10A 109.5 . .
C104 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C104 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C21 O22 H22 109.5 . .
C26 O24 H24 109.5 . .
O21 C21 O22 121.2(4) . .
O21 C21 C22 122.1(5) . .
O22 C21 C22 116.7(4) . .
C21 C22 C23 113.7(4) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 115.8(4) . .
C22 C23 H23A 108.3 . .
C24 C23 H23A 108.3 . .
C22 C23 H23B 108.3 . .
C24 C23 H23B 108.3 . .
H23A C23 H23B 107.4 . .
C23 C24 C25 116.2(4) . .
C23 C24 H24A 108.2 . .
C25 C24 H24A 108.2 . .
C23 C24 H24B 108.2 . .
C25 C24 H24B 108.2 . .
H24A C24 H24B 107.4 . .
C26 C25 C24 116.2(4) . .
C26 C25 H25A 108.2 . .
C24 C25 H25A 108.2 . .
C26 C25 H25B 108.2 . .
C24 C25 H25B 108.2 . .
H25A C25 H25B 107.4 . .
O23 C26 O24 123.5(4) . .
O23 C26 C25 124.0(4) . .
O24 C26 C25 112.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2A 1.413(5) .
N1 C2B 1.415(5) .
N1 C101 1.429(5) .
C2A C3A 1.387(5) .
C2A C7A 1.393(5) .
C3A C4A 1.379(6) .
C3A H3A 0.9400 .
C4A C5A 1.394(5) .
C4A H4A 0.9400 .
C5A C6A 1.385(6) .
C5A C8A 1.488(6) .
C6A C7A 1.378(6) .
C6A H6A 0.9400 .
C7A H7A 0.9400 .
C8A O9A 1.217(5) .
C8A N10A 1.358(5) .
N10A C11A 1.394(5) .
N10A H1A 0.78(5) .
C11A N12A 1.333(5) .
C11A C16A 1.400(6) .
N12A C13A 1.358(5) .
C13A C14A 1.384(7) .
C13A C17A 1.501(7) .
C14A C15A 1.364(8) .
C14A H14A 0.9400 .
C15A C16A 1.378(7) .
C15A H15A 0.9400 .
C16A H16A 0.9400 .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C17A H17C 0.9700 .
C2B C7B 1.387(6) .
C2B C3B 1.396(6) .
C3B C4B 1.376(6) .
C3B H3B 0.9400 .
C4B C5B 1.387(6) .
C4B H4B 0.9400 .
C5B C6B 1.391(6) .
C5B C8B 1.481(5) .
C6B C7B 1.384(6) .
C6B H6B 0.9400 .
C7B H7B 0.9400 .
C8B O9B 1.222(5) .
C8B N10B 1.366(5) .
N10B C11B 1.418(5) .
N10B H1B 0.85(4) .
C11B N12B 1.337(5) .
C11B C16B 1.382(6) .
N12B C13B 1.353(5) .
C13B C14B 1.374(6) .
C13B C17B 1.491(7) .
C14B C15B 1.367(7) .
C14B H14B 0.9400 .
C15B C16B 1.378(6) .
C15B H15B 0.9400 .
C16B H16B 0.9400 .
C17B H17D 0.9700 .
C17B H17E 0.9700 .
C17B H17F 0.9700 .
C101 C102 1.374(6) .
C101 C106 1.391(6) .
C102 C103 1.395(7) .
C102 H102 0.9400 .
C103 C104 1.341(8) .
C103 H103 0.9400 .
C104 C105 1.340(8) .
C104 C107 1.511(10) .
C105 C106 1.382(7) .
C105 H105 0.9400 .
C106 H106 0.9400 .
C107 H10A 0.9700 .
C107 H10B 0.9700 .
C107 H10C 0.9700 .
O21 C21 1.178(6) .
O22 C21 1.284(6) .
O22 H22 0.8300 .
O23 C26 1.224(5) .
O24 C26 1.296(5) .
O24 H24 0.8300 .
C21 C22 1.490(6) .
C22 C23 1.497(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C23 C24 1.510(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 C25 1.525(6) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 C26 1.484(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
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_2
C2B N1 C2A C3A -44.0(6) .
C101 N1 C2A C3A 145.3(4) .
C2B N1 C2A C7A 137.3(4) .
C101 N1 C2A C7A -33.3(6) .
C7A C2A C3A C4A -3.6(7) .
N1 C2A C3A C4A 177.7(4) .
C2A C3A C4A C5A 0.8(7) .
C3A C4A C5A C6A 3.0(6) .
C3A C4A C5A C8A -177.2(4) .
C4A C5A C6A C7A -4.0(6) .
C8A C5A C6A C7A 176.2(4) .
C5A C6A C7A C2A 1.2(6) .
C3A C2A C7A C6A 2.6(6) .
N1 C2A C7A C6A -178.7(4) .
C6A C5A C8A O9A 25.3(6) .
C4A C5A C8A O9A -154.6(4) .
C6A C5A C8A N10A -154.2(4) .
C4A C5A C8A N10A 26.0(6) .
O9A C8A N10A C11A 6.3(7) .
C5A C8A N10A C11A -174.3(4) .
C8A N10A C11A N12A -160.0(4) .
C8A N10A C11A C16A 23.1(7) .
N10A C11A N12A C13A -176.8(4) .
C16A C11A N12A C13A 0.1(6) .
C11A N12A C13A C14A 2.5(7) .
C11A N12A C13A C17A -176.1(4) .
N12A C13A C14A C15A -3.0(8) .
C17A C13A C14A C15A 175.5(5) .
C13A C14A C15A C16A 0.8(9) .
C14A C15A C16A C11A 1.6(8) .
N12A C11A C16A C15A -2.1(7) .
N10A C11A C16A C15A 174.6(5) .
C2A N1 C2B C7B 155.5(4) .
C101 N1 C2B C7B -34.0(6) .
C2A N1 C2B C3B -26.3(6) .
C101 N1 C2B C3B 144.2(4) .
C7B C2B C3B C4B -1.3(6) .
N1 C2B C3B C4B -179.5(4) .
C2B C3B C4B C5B -0.1(6) .
C3B C4B C5B C6B 1.0(6) .
C3B C4B C5B C8B -178.7(4) .
C4B C5B C6B C7B -0.5(6) .
C8B C5B C6B C7B 179.1(4) .
C5B C6B C7B C2B -0.8(7) .
C3B C2B C7B C6B 1.8(6) .
N1 C2B C7B C6B 180.0(4) .
C4B C5B C8B O9B -8.3(6) .
C6B C5B C8B O9B 172.1(4) .
C4B C5B C8B N10B 170.6(4) .
C6B C5B C8B N10B -9.0(6) .
O9B C8B N10B C11B 2.9(7) .
C5B C8B N10B C11B -176.0(4) .
C8B N10B C11B N12B 159.5(4) .
C8B N10B C11B C16B -22.8(6) .
C16B C11B N12B C13B -0.8(6) .
N10B C11B N12B C13B 176.9(3) .
C11B N12B C13B C14B 0.9(5) .
C11B N12B C13B C17B -179.4(4) .
N12B C13B C14B C15B -0.1(6) .
C17B C13B C14B C15B -179.7(4) .
C13B C14B C15B C16B -0.9(7) .
C14B C15B C16B C11B 1.1(7) .
N12B C11B C16B C15B -0.2(6) .
N10B C11B C16B C15B -177.7(4) .
C2A N1 C101 C102 115.5(5) .
C2B N1 C101 C102 -55.2(5) .
C2A N1 C101 C106 -62.5(5) .
C2B N1 C101 C106 126.7(4) .
C106 C101 C102 C103 1.4(7) .
N1 C101 C102 C103 -176.7(4) .
C101 C102 C103 C104 -1.0(8) .
C102 C103 C104 C105 -0.6(9) .
C102 C103 C104 C107 179.9(9) .
C103 C104 C105 C106 1.9(8) .
C107 C104 C105 C106 -178.4(6) .
C104 C105 C106 C101 -1.5(7) .
C102 C101 C106 C105 -0.2(6) .
N1 C101 C106 C105 177.9(4) .
O21 C21 C22 C23 -11.3(9) .
O22 C21 C22 C23 170.2(5) .
C21 C22 C23 C24 176.3(5) .
C22 C23 C24 C25 52.0(7) .
C23 C24 C25 C26 -101.1(6) .
C24 C25 C26 O23 17.8(7) .
C24 C25 C26 O24 -161.7(4) .
