#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/88/2228895.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_2228895
loop_
_publ_author_name
'Huang, Ping-Hsin'
'Lin, Kai-Ling'
'Wen, Yuh-Sheng'
_publ_section_title
;
 [4-(1-Benzofuran-2-yl)phenyl]diphenylamine
;
_journal_coeditor_code           VM2056
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o109
_journal_paper_doi               10.1107/S1600536810050439
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H19 N O'
_chemical_formula_moiety         'C26 H19 N O'
_chemical_formula_sum            'C26 H19 N O'
_chemical_formula_weight         361.42
_chemical_name_systematic
;
[4-(1-Benzofuran-2-yl)phenyl]diphenylamine
;
_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
_cell_angle_alpha                91.752(3)
_cell_angle_beta                 101.606(3)
_cell_angle_gamma                104.400(3)
_cell_formula_units_Z            4
_cell_length_a                   10.1804(6)
_cell_length_b                   12.0198(7)
_cell_length_c                   16.0191(10)
_cell_measurement_reflns_used    2733
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.27
_cell_volume                     1853.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_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 and omega scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13657
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.271
_refine_ls_extinction_coef       0.0038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0446
_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)+(0.0449P)²+0.4753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                4745
_reflns_number_total             6509
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2056.cif
_cod_data_source_block           I
_cod_original_cell_volume        1853.07(19)
_cod_database_code               2228895
_cod_database_fobs_code          2228895
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
O O2 0.35004(13) 0.62450(10) 0.15748(8) 0.0281(3) Uani d . 1 . .
O O52 0.93820(12) 0.65312(10) 0.16480(7) 0.0255(3) Uani d . 1 . .
N N1 0.59643(16) 0.24086(12) 0.34929(10) 0.0286(4) Uani d . 1 . .
N N2 1.08301(16) 0.23701(12) 0.35939(9) 0.0266(4) Uani d . 1 . .
C C1 0.45602(19) 0.58181(15) 0.13719(12) 0.0261(4) Uani d . 1 . .
C C3 0.23645(19) 0.77012(15) 0.09996(12) 0.0283(4) Uani d . 1 . .
H H3 0.1765 0.7605 0.1375 0.034 Uiso calc R 1 . .
C C4 0.2340(2) 0.84867(16) 0.03899(12) 0.0304(5) Uani d . 1 . .
H H4 0.1703 0.8930 0.0347 0.036 Uiso calc R 1 . .
C C5 0.3255(2) 0.86260(16) -0.01633(12) 0.0296(4) Uani d . 1 . .
H H5 0.3220 0.9166 -0.0565 0.036 Uiso calc R 1 . .
C C6 0.42097(19) 0.79831(15) -0.01288(12) 0.0283(4) Uani d . 1 . .
H H6 0.4813 0.8083 -0.0502 0.034 Uiso calc R 1 . .
C C7 0.50337(19) 0.63539(15) 0.07242(12) 0.0278(4) Uani d . 1 . .
H H7 0.5739 0.6216 0.0480 0.033 Uiso calc R 1 . .
C C8 0.42488(19) 0.71795(15) 0.04790(12) 0.0253(4) Uani d . 1 . .
C C9 0.33233(19) 0.70697(15) 0.10215(12) 0.0256(4) Uani d . 1 . .
C C11 0.49132(19) 0.49322(15) 0.19020(12) 0.0260(4) Uani d . 1 . .
C C12 0.41322(19) 0.44974(15) 0.24970(12) 0.0272(4) Uani d . 1 . .
H H12 0.3374 0.4774 0.2549 0.033 Uiso calc R 1 . .
C C13 0.44657(19) 0.36651(15) 0.30096(12) 0.0274(4) Uani d . 1 . .
H H13 0.3929 0.3386 0.3402 0.033 Uiso calc R 1 . .
C C14 0.55926(19) 0.32394(15) 0.29471(12) 0.0261(4) Uani d . 1 . .
C C15 0.6363(2) 0.36514(16) 0.23456(12) 0.0301(5) Uani d . 1 . .
H H15 0.7115 0.3367 0.2293 0.036 Uiso calc R 1 . .
C C16 0.60269(19) 0.44760(15) 0.18251(12) 0.0289(4) Uani d . 1 . .
H H16 0.6544 0.4732 0.1419 0.035 Uiso calc R 1 . .
C C21 0.58583(19) 0.25126(15) 0.43608(12) 0.0273(4) Uani d . 1 . .
C C22 0.5392(3) 0.15753(18) 0.47949(15) 0.0480(6) Uani d . 1 . .
H H22 0.5108 0.0839 0.4514 0.058 Uiso calc R 1 . .
C C23 0.5342(3) 0.1722(2) 0.56531(15) 0.0544(7) Uani d . 1 . .
H H23 0.5068 0.1079 0.5946 0.065 Uiso calc R 1 . .
C C24 0.5690(2) 0.2793(2) 0.60690(14) 0.0442(6) Uani d . 1 . .
H H24 0.5653 0.2885 0.6642 0.053 Uiso calc R 1 . .
C C25 0.6091(2) 0.37278(19) 0.56317(13) 0.0389(5) Uani d . 1 . .
H H25 0.6281 0.4464 0.5901 0.047 Uiso calc R 1 . .
C C26 0.6221(2) 0.36022(17) 0.47951(13) 0.0331(5) Uani d . 1 . .
H H26 0.6554 0.4250 0.4520 0.040 Uiso calc R 1 . .
C C41 0.61579(19) 0.13819(15) 0.31304(12) 0.0262(4) Uani d . 1 . .
C C42 0.70935(19) 0.08269(16) 0.35718(13) 0.0306(5) Uani d . 1 . .
H H42 0.7621 0.1139 0.4110 0.037 Uiso calc R 1 . .
C C43 0.7249(2) -0.01828(16) 0.32206(14) 0.0363(5) Uani d . 1 . .
H H43 0.7872 -0.0550 0.3526 0.044 Uiso calc R 1 . .
C C44 0.6488(2) -0.06517(17) 0.24196(14) 0.0372(5) Uani d . 1 . .
H H44 0.6589 -0.1335 0.2186 0.045 Uiso calc R 1 . .
C C45 0.5577(2) -0.00964(16) 0.19708(13) 0.0349(5) Uani d . 1 . .
H H45 0.5072 -0.0400 0.1426 0.042 Uiso calc R 1 . .
C C46 0.54067(19) 0.09104(16) 0.23225(12) 0.0301(5) Uani d . 1 . .
H H46 0.4782 0.1274 0.2014 0.036 Uiso calc R 1 . .
C C51 0.93063(18) 0.54819(15) 0.12263(12) 0.0255(4) Uani d . 1 . .
C C53 0.8815(2) 0.82966(17) 0.11816(13) 0.0349(5) Uani d . 1 . .
H H53 0.9070 0.8674 0.1728 0.042 Uiso calc R 1 . .
C C54 0.8331(2) 0.8813(2) 0.04690(14) 0.0436(6) Uani d . 1 . .
H H54 0.8258 0.9566 0.0534 0.052 Uiso calc R 1 . .
C C55 0.7949(2) 0.8239(2) -0.03435(14) 0.0430(6) Uani d . 1 . .
H H55 0.7629 0.8617 -0.0809 0.052 Uiso calc R 1 . .
C C56 0.8034(2) 0.71253(19) -0.04757(13) 0.0359(5) Uani d . 1 . .
H H56 0.7774 0.6749 -0.1022 0.043 Uiso calc R 1 . .
C C57 0.87840(19) 0.54727(16) 0.03832(12) 0.0275(4) Uani d . 1 . .
H H57 0.8623 0.4862 -0.0027 0.033 Uiso calc R 1 . .
C C58 0.85230(18) 0.65717(17) 0.02335(12) 0.0280(4) Uani d . 1 . .
C C59 0.88955(18) 0.71878(16) 0.10309(11) 0.0264(4) Uani d . 1 . .
C C61 0.97725(18) 0.46656(15) 0.17885(11) 0.0233(4) Uani d . 1 . .
C C62 1.05605(18) 0.50525(15) 0.26096(11) 0.0241(4) Uani d . 1 . .
H H62 1.0846 0.5839 0.2775 0.029 Uiso calc R 1 . .
C C63 1.09210(18) 0.42908(15) 0.31776(11) 0.0232(4) Uani d . 1 . .
H H63 1.1456 0.4572 0.3719 0.028 Uiso calc R 1 . .
C C64 1.05031(18) 0.31045(15) 0.29604(12) 0.0236(4) Uani d . 1 . .
C C65 0.97473(19) 0.27131(15) 0.21315(12) 0.0271(4) Uani d . 1 . .
H H65 0.9478 0.1928 0.1962 0.033 Uiso calc R 1 . .
C C66 0.93971(19) 0.34839(16) 0.15610(12) 0.0275(4) Uani d . 1 . .
H H66 0.8898 0.3207 0.1010 0.033 Uiso calc R 1 . .
C C71 1.09740(19) 0.27741(14) 0.44662(12) 0.0251(4) Uani d . 1 . .
C C72 0.99253(19) 0.31705(14) 0.47079(12) 0.0250(4) Uani d . 1 . .
H H72 0.9118 0.3149 0.4306 0.030 Uiso calc R 1 . .
C C73 1.0073(2) 0.35961(15) 0.55388(12) 0.0285(4) Uani d . 1 . .
H H73 0.9368 0.3867 0.5694 0.034 Uiso calc R 1 . .
C C74 1.1263(2) 0.36231(16) 0.61449(12) 0.0313(5) Uani d . 1 . .
H H74 1.1358 0.3907 0.6707 0.038 Uiso calc R 1 . .
C C75 1.2305(2) 0.32253(16) 0.59076(13) 0.0329(5) Uani d . 1 . .
H H75 1.3105 0.3238 0.6313 0.040 Uiso calc R 1 . .
C C76 1.2171(2) 0.28082(16) 0.50731(12) 0.0299(5) Uani d . 1 . .
H H76 1.2884 0.2550 0.4918 0.036 Uiso calc R 1 . .
C C81 1.11014(18) 0.12962(15) 0.34196(12) 0.0249(4) Uani d . 1 . .
C C82 1.0835(2) 0.04290(15) 0.39650(12) 0.0303(5) Uani d . 1 . .
H H82 1.0453 0.0553 0.4430 0.036 Uiso calc R 1 . .
C C83 1.1128(2) -0.06090(17) 0.38260(13) 0.0385(5) Uani d . 1 . .
H H83 1.0952 -0.1177 0.4200 0.046 Uiso calc R 1 . .
C C84 1.1682(2) -0.08133(17) 0.31368(14) 0.0395(5) Uani d . 1 . .
H H84 1.1879 -0.1516 0.3043 0.047 Uiso calc R 1 . .
C C85 1.1939(2) 0.00387(16) 0.25889(13) 0.0362(5) Uani d . 1 . .
H H85 1.2304 -0.0096 0.2119 0.043 Uiso calc R 1 . .
C C86 1.16633(19) 0.10884(16) 0.27271(12) 0.0291(4) Uani d . 1 . .
H H86 1.1854 0.1658 0.2356 0.035 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
O O 0.0106 0.0060 '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'
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'
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
C9 O2 C1 . . 106.04(13) ?
C59 O52 C51 . . 106.23(14) ?
C14 N1 C21 . . 118.57(14) ?
C14 N1 C41 . . 119.36(15) ?
C21 N1 C41 . . 120.84(15) ?
C64 N2 C81 . . 123.81(15) ?
C64 N2 C71 . . 117.42(14) ?
C81 N2 C71 . . 118.66(14) ?
C7 C1 O2 . . 110.70(15) ?
C7 C1 C11 . . 135.00(17) ?
O2 C1 C11 . . 114.29(15) ?
C9 C3 C4 . . 116.33(17) ?
C9 C3 H3 . . 121.8 ?
C4 C3 H3 . . 121.8 ?
C3 C4 C5 . . 121.04(17) ?
C3 C4 H4 . . 119.5 ?
C5 C4 H4 . . 119.5 ?
C6 C5 C4 . . 121.60(18) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C8 . . 118.39(17) ?
C5 C6 H6 . . 120.8 ?
C8 C6 H6 . . 120.8 ?
C1 C7 C8 . . 107.47(16) ?
C1 C7 H7 . . 126.3 ?
C8 C7 H7 . . 126.3 ?
C9 C8 C6 . . 118.27(16) ?
C9 C8 C7 . . 105.18(16) ?
C6 C8 C7 . . 136.55(17) ?
O2 C9 C3 . . 125.02(16) ?
O2 C9 C8 . . 110.61(15) ?
C3 C9 C8 . . 124.36(17) ?
C12 C11 C16 . . 117.99(17) ?
C12 C11 C1 . . 120.54(16) ?
C16 C11 C1 . . 121.46(17) ?
C13 C12 C11 . . 121.06(17) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C12 C13 C14 . . 120.69(17) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C15 . . 118.72(17) ?
C13 C14 N1 . . 120.79(17) ?
C15 C14 N1 . . 120.48(16) ?
C16 C15 C14 . . 120.88(17) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C15 C16 C11 . . 120.61(17) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
C22 C21 C26 . . 117.98(18) ?
C22 C21 N1 . . 122.68(17) ?
C26 C21 N1 . . 119.34(17) ?
C21 C22 C23 . . 120.4(2) ?
C21 C22 H22 . . 119.8 ?
C23 C22 H22 . . 119.8 ?
C24 C23 C22 . . 121.0(2) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C25 . . 118.8(2) ?
C23 C24 H24 . . 120.6 ?
C25 C24 H24 . . 120.6 ?
C24 C25 C26 . . 121.2(2) ?
C24 C25 H25 . . 119.4 ?
C26 C25 H25 . . 119.4 ?
C25 C26 C21 . . 120.42(19) ?
C25 C26 H26 . . 119.8 ?
C21 C26 H26 . . 119.8 ?
C46 C41 C42 . . 118.41(17) ?
C46 C41 N1 . . 120.36(16) ?
C42 C41 N1 . . 121.24(17) ?
C43 C42 C41 . . 120.65(18) ?
C43 C42 H42 . . 119.7 ?
C41 C42 H42 . . 119.7 ?
C44 C43 C42 . . 120.54(19) ?
C44 C43 H43 . . 119.7 ?
C42 C43 H43 . . 119.7 ?
C45 C44 C43 . . 119.21(18) ?
C45 C44 H44 . . 120.4 ?
C43 C44 H44 . . 120.4 ?
C44 C45 C46 . . 120.54(19) ?
C44 C45 H45 . . 119.7 ?
C46 C45 H45 . . 119.7 ?
C45 C46 C41 . . 120.63(18) ?
C45 C46 H46 . . 119.7 ?
C41 C46 H46 . . 119.7 ?
C57 C51 O52 . . 110.47(16) ?
C57 C51 C61 . . 135.70(17) ?
O52 C51 C61 . . 113.81(15) ?
C59 C53 C54 . . 115.53(19) ?
C59 C53 H53 . . 122.2 ?
C54 C53 H53 . . 122.2 ?
C53 C54 C55 . . 121.7(2) ?
C53 C54 H54 . . 119.1 ?
C55 C54 H54 . . 119.1 ?
C56 C55 C54 . . 121.55(19) ?
C56 C55 H55 . . 119.2 ?
C54 C55 H55 . . 119.2 ?
C55 C56 C58 . . 118.39(19) ?
C55 C56 H56 . . 120.8 ?
C58 C56 H56 . . 120.8 ?
C51 C57 C58 . . 107.57(16) ?
C51 C57 H57 . . 126.2 ?
C58 C57 H57 . . 126.2 ?
C59 C58 C56 . . 117.65(18) ?
C59 C58 C57 . . 105.66(16) ?
C56 C58 C57 . . 136.68(18) ?
C53 C59 O52 . . 124.76(17) ?
C53 C59 C58 . . 125.18(17) ?
O52 C59 C58 . . 110.05(15) ?
C66 C61 C62 . . 117.52(16) ?
C66 C61 C51 . . 122.61(17) ?
C62 C61 C51 . . 119.76(16) ?
C63 C62 C61 . . 121.01(16) ?
C63 C62 H62 . . 119.5 ?
C61 C62 H62 . . 119.5 ?
C62 C63 C64 . . 121.49(17) ?
C62 C63 H63 . . 119.3 ?
C64 C63 H63 . . 119.3 ?
C63 C64 C65 . . 117.80(16) ?
C63 C64 N2 . . 118.39(16) ?
C65 C64 N2 . . 123.79(16) ?
C66 C65 C64 . . 120.41(17) ?
C66 C65 H65 . . 119.8 ?
C64 C65 H65 . . 119.8 ?
C65 C66 C61 . . 121.71(17) ?
C65 C66 H66 . . 119.1 ?
C61 C66 H66 . . 119.1 ?
C76 C71 C72 . . 119.18(17) ?
C76 C71 N2 . . 120.89(16) ?
C72 C71 N2 . . 119.90(16) ?
C73 C72 C71 . . 120.38(17) ?
C73 C72 H72 . . 119.8 ?
C71 C72 H72 . . 119.8 ?
C72 C73 C74 . . 120.42(18) ?
C72 C73 H73 . . 119.8 ?
C74 C73 H73 . . 119.8 ?
C75 C74 C73 . . 119.36(18) ?
C75 C74 H74 . . 120.3 ?
C73 C74 H74 . . 120.3 ?
C74 C75 C76 . . 120.56(18) ?
C74 C75 H75 . . 119.7 ?
C76 C75 H75 . . 119.7 ?
C75 C76 C71 . . 120.09(17) ?
C75 C76 H76 . . 120.0 ?
C71 C76 H76 . . 120.0 ?
C86 C81 C82 . . 118.53(16) ?
C86 C81 N2 . . 121.87(16) ?
C82 C81 N2 . . 119.58(16) ?
C83 C82 C81 . . 120.81(19) ?
C83 C82 H82 . . 119.6 ?
C81 C82 H82 . . 119.6 ?
C82 C83 C84 . . 120.50(19) ?
C82 C83 H83 . . 119.8 ?
C84 C83 H83 . . 119.8 ?
C85 C84 C83 . . 119.06(18) ?
C85 C84 H84 . . 120.5 ?
C83 C84 H84 . . 120.5 ?
C84 C85 C86 . . 120.97(19) ?
C84 C85 H85 . . 119.5 ?
C86 C85 H85 . . 119.5 ?
C85 C86 C81 . . 120.13(18) ?
C85 C86 H86 . . 119.9 ?
C81 C86 H86 . . 119.9 ?
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
O2 C9 . 1.371(2) ?
O2 C1 . 1.393(2) ?
O52 C59 . 1.375(2) ?
O52 C51 . 1.390(2) ?
N1 C14 . 1.419(2) ?
N1 C21 . 1.420(2) ?
N1 C41 . 1.422(2) ?
N2 C64 . 1.409(2) ?
N2 C81 . 1.417(2) ?
N2 C71 . 1.432(2) ?
C1 C7 . 1.346(3) ?
C1 C11 . 1.452(3) ?
C3 C9 . 1.373(2) ?
C3 C4 . 1.380(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.394(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.379(3) ?
C5 H5 . 0.9300 ?
C6 C8 . 1.394(3) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.439(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.391(3) ?
C11 C12 . 1.394(3) ?
C11 C16 . 1.401(2) ?
C12 C13 . 1.377(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.387(2) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.389(3) ?
C15 C16 . 1.378(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C21 C22 . 1.376(3) ?
C21 C26 . 1.391(3) ?
C22 C23 . 1.393(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.361(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.362(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.380(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C41 C46 . 1.386(3) ?
C41 C42 . 1.388(3) ?
C42 C43 . 1.380(3) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.380(3) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.375(3) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.384(3) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C57 . 1.347(3) ?
C51 C61 . 1.453(2) ?
C53 C59 . 1.373(3) ?
C53 C54 . 1.379(3) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.389(3) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.376(3) ?
C55 H55 . 0.9300 ?
C56 C58 . 1.402(3) ?
C56 H56 . 0.9300 ?
C57 C58 . 1.429(3) ?
C57 H57 . 0.9300 ?
C58 C59 . 1.390(3) ?
C61 C66 . 1.392(2) ?
C61 C62 . 1.394(2) ?
C62 C63 . 1.373(2) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.394(2) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.395(3) ?
C65 C66 . 1.380(3) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C76 . 1.389(3) ?
C71 C72 . 1.387(2) ?
C72 C73 . 1.377(2) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.384(3) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.379(3) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.382(3) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
C81 C86 . 1.389(3) ?
C81 C82 . 1.391(3) ?
C82 C83 . 1.375(3) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.378(3) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.379(3) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.380(3) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
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
C15 H15 Cg . 0.93 2.97 3.787(2) 147
