#------------------------------------------------------------------------------
#$Date: 2026-06-04 13:59:10 +0200 (Thu 04 de Jun de 2026) $
#$Revision: 306205 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252073.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_7252073
loop_
_publ_author_name
'Barton, Benita'
'Adam, Muhammad-Ameen'
'Hosten, Eric C.'
_publ_section_title
;
 The host potential of
 N,N′-bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
 for xylene and ethylbenzene isomers, and its selectivity behaviour in
 mixed guest solutions
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3188
_journal_page_last               3199
_journal_paper_doi               10.1039/D6CE00160B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C42 H36 N2 O4, 2(C8 H10)'
_chemical_formula_sum            'C58 H56 N2 O4'
_chemical_formula_weight         845.04
_chemical_name_systematic
;
N,N'-Bis(9-(4-methoxyphenyl)-9H-xanthen-9-yl)ethane-1,2-diamine
;
_chemical_temperature_decomposition 314.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2025/1
_audit_update_record
;
2026-02-10 deposited with the CCDC.	2026-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                104.0600(10)
_cell_angle_beta                 91.0520(10)
_cell_angle_gamma                108.3170(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6383(3)
_cell_length_b                   9.2258(3)
_cell_length_c                   15.8317(5)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.95
_cell_volume                     1155.74(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.308
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4256
_reflns_number_total             5731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00160b2.cif
_cod_data_source_block           cq366
_cod_database_code               7252073
_shelx_shelxl_version_number     2025/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.977
_exptl_absorpt_special_details
'Additional spherical absorption correction applied with mu*r =  0.20'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.91525(16) 0.78484(16) 0.70126(12) 0.0625(4) Uani 1 1 d . . . . .
O2 O 0.33468(18) 0.17046(17) 0.93615(9) 0.0553(4) Uani 1 1 d . . . . .
N1 N 0.50258(15) 0.45459(15) 0.60861(8) 0.0286(3) Uani 1 1 d . . . . .
C1 C 0.61306(16) 0.51707(16) 0.69175(9) 0.0269(3) Uani 1 1 d . . . . .
C2 C 0.56538(18) 0.52795(19) 0.53835(9) 0.0330(3) Uani 1 1 d . . . . .
H2A H 0.662887 0.499684 0.518987 0.040 Uiso 1 1 calc R U . . .
H2B H 0.599024 0.644500 0.560431 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4260(3) 0.1920(3) 1.01616(12) 0.0605(6) Uani 1 1 d . . . . .
H3A H 0.525752 0.164865 1.003980 0.091 Uiso 1 1 calc R U . . .
H3B H 0.359536 0.123277 1.049755 0.091 Uiso 1 1 calc R U . . .
H3C H 0.455841 0.302647 1.050074 0.091 Uiso 1 1 calc R U . . .
C11 C 0.63019(18) 0.69121(17) 0.72803(9) 0.0302(3) Uani 1 1 d . . . . .
C12 C 0.7751(2) 0.8117(2) 0.73067(12) 0.0410(4) Uani 1 1 d . . . . .
C13 C 0.7880(3) 0.9702(2) 0.76288(15) 0.0544(5) Uani 1 1 d . . . . .
H13 H 0.889444 1.051070 0.764680 0.065 Uiso 1 1 calc R U . . .
C14 C 0.6541(3) 1.0093(2) 0.79195(13) 0.0513(5) Uani 1 1 d . . . . .
H14 H 0.662252 1.117210 0.813267 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5077(2) 0.8918(2) 0.79021(11) 0.0448(4) Uani 1 1 d . . . . .
H15 H 0.414851 0.918526 0.810389 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4963(2) 0.73435(19) 0.75895(10) 0.0366(3) Uani 1 1 d . . . . .
H16 H 0.395163 0.654073 0.758557 0.044 Uiso 1 1 calc R U . . .
C21 C 0.78247(18) 0.50315(18) 0.67700(9) 0.0311(3) Uani 1 1 d . . . . .
C22 C 0.9185(2) 0.6321(2) 0.67938(12) 0.0417(4) Uani 1 1 d . . . . .
C23 C 1.0699(2) 0.6154(3) 0.66035(16) 0.0570(5) Uani 1 1 d . . . . .
H23 H 1.162005 0.706128 0.662255 0.068 Uiso 1 1 calc R U . . .
C24 C 1.0858(2) 0.4681(3) 0.63891(14) 0.0533(5) Uani 1 1 d . . . . .
H24 H 1.188238 0.456072 0.624717 0.064 Uiso 1 1 calc R U . . .
C25 C 0.9529(2) 0.3378(2) 0.63804(14) 0.0516(5) Uani 1 1 d . . . . .
H25 H 0.964204 0.235730 0.624670 0.062 Uiso 1 1 calc R U . . .
C26 C 0.8029(2) 0.3548(2) 0.65655(12) 0.0432(4) Uani 1 1 d . . . . .
H26 H 0.711851 0.263595 0.655333 0.052 Uiso 1 1 calc R U . . .
C31 C 0.53596(17) 0.42395(17) 0.75707(9) 0.0286(3) Uani 1 1 d . . . . .
C32 C 0.38057(19) 0.3134(2) 0.74139(10) 0.0380(4) Uani 1 1 d . . . . .
H32 H 0.316004 0.293792 0.688034 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3168(2) 0.2302(2) 0.80239(12) 0.0440(4) Uani 1 1 d . . . . .
H33 H 0.210675 0.152871 0.789935 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4085(2) 0.2602(2) 0.88126(10) 0.0389(4) Uani 1 1 d . . . . .
C35 C 0.5627(2) 0.3715(2) 0.89909(10) 0.0397(4) Uani 1 1 d . . . . .
H35 H 0.625523 0.393471 0.953349 0.048 Uiso 1 1 calc R U . . .
C36 C 0.6257(2) 0.45153(19) 0.83676(10) 0.0360(3) Uani 1 1 d . . . . .
H36 H 0.732826 0.527097 0.848877 0.043 Uiso 1 1 calc R U . . .
H1 H 0.491(2) 0.352(2) 0.5908(13) 0.042(5) Uiso 1 1 d . . . . .
C41 C 0.0331(3) 0.6332(3) 0.96598(18) 0.0710(6) Uani 1 1 d D . . . .
C42 C -0.0280(3) 0.6327(3) 1.04536(18) 0.0756(7) Uani 1 1 d D . . . .
H42 H -0.048674 0.724435 1.078146 0.091 Uiso 1 1 calc R U . . .
C43 C -0.0602(3) 0.5032(4) 1.07869(17) 0.0770(7) Uani 1 1 d D . . . .
H43 H -0.102108 0.507858 1.133980 0.092 Uiso 1 1 calc R U . . .
C44 C 0.0679(5) 0.7749(4) 0.9294(3) 0.1192(14) Uani 1 1 d D . . . .
H44A H 0.054751 0.739983 0.865318 0.179 Uiso 1 1 calc R U . . .
H44B H 0.180511 0.845163 0.949711 0.179 Uiso 1 1 calc R U . . .
H44C H -0.008765 0.831778 0.949391 0.179 Uiso 1 1 calc R U . . .
C51 C 0.3484(9) -0.0185(7) 0.5359(4) 0.0724(16) Uani 0.749(7) 1 d D . P A 1
C52 C 0.3840(9) 0.0521(5) 0.4679(5) 0.0715(16) Uani 0.749(7) 1 d D . P A 1
H52 H 0.305707 0.089015 0.444856 0.086 Uiso 0.749(7) 1 calc R U P A 1
C53 C 0.5319(12) 0.0696(7) 0.4330(3) 0.0762(19) Uani 0.749(7) 1 d D . P A 1
H53 H 0.552660 0.118325 0.386117 0.091 Uiso 0.749(7) 1 calc R U P A 1
C54 C 0.1858(6) -0.0410(5) 0.5723(3) 0.1010(18) Uani 0.749(7) 1 d D . P A 1
H54A H 0.137225 0.034386 0.558669 0.151 Uiso 0.749(7) 1 calc R U P A 1
H54B H 0.201526 -0.022987 0.635972 0.151 Uiso 0.749(7) 1 calc R U P A 1
H54C H 0.112560 -0.149171 0.546154 0.151 Uiso 0.749(7) 1 calc R U P A 1
C61 C 0.3525(13) 0.026(2) 0.5070(12) 0.053(3) Uani 0.251(7) 1 d D . P A 2
C62 C 0.442(2) 0.049(2) 0.4366(11) 0.059(4) Uani 0.251(7) 1 d D . P A 2
H62 H 0.400320 0.084282 0.392166 0.071 Uiso 0.251(7) 1 calc R U P A 2
C63 C 0.5893(18) 0.0233(14) 0.4300(12) 0.049(3) Uani 0.251(7) 1 d D . P A 2
H63 H 0.649471 0.039900 0.381620 0.059 Uiso 0.251(7) 1 calc R U P A 2
C64 C 0.1911(13) 0.0611(15) 0.5097(11) 0.106(7) Uani 0.251(7) 1 d D . P A 2
H64A H 0.142420 0.040916 0.449811 0.160 Uiso 0.251(7) 1 calc R U P A 2
H64B H 0.211494 0.172137 0.540725 0.160 Uiso 0.251(7) 1 calc R U P A 2
H64C H 0.115570 -0.007376 0.540281 0.160 Uiso 0.251(7) 1 calc R U P A 2
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 -3.00 2.00 0.1890
-4.00 3.00 -1.00 0.1690
-4.00 3.00 2.00 0.1500
-3.00 4.00 0.00 0.1350
-3.00 0.00 2.00 0.1840
-3.00 -4.00 4.00 0.2110
-3.00 4.00 4.00 0.1420
-3.00 3.00 -1.00 0.1560
-3.00 -2.00 4.00 0.1860
-2.00 -1.00 4.00 0.1960
0.00 0.00 1.00 0.1230
0.00 0.00 -1.00 0.1540
1.00 -1.00 0.00 0.1540
1.00 1.00 4.00 0.1210
1.00 0.00 2.00 0.1340
1.00 4.00 -1.00 0.2130
1.00 1.00 -3.00 0.1860
2.00 1.00 -1.00 0.1960
2.00 1.00 4.00 0.1400
3.00 -4.00 0.00 0.1840
3.00 -4.00 3.00 0.1820
3.00 3.00 -2.00 0.1980
4.00 -3.00 -1.00 0.1580
4.00 -4.00 3.00 0.1490
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
C22 O1 C12 118.70(13) . . ?
C34 O2 C3 117.34(16) . . ?
C2 N1 C1 114.71(11) . . ?
C2 N1 H1 108.1(12) . . ?
C1 N1 H1 105.8(13) . . ?
N1 C1 C21 111.46(11) . . ?
N1 C1 C11 108.12(11) . . ?
C21 C1 C11 109.10(12) . . ?
N1 C1 C31 108.84(11) . . ?
C21 C1 C31 109.61(11) . . ?
C11 C1 C31 109.68(11) . . ?
N1 C2 C2 110.20(15) . 2_666 ?
N1 C2 H2A 109.6 . . ?
C2 C2 H2A 109.6 2_666 . ?
N1 C2 H2B 109.6 . . ?
C2 C2 H2B 109.6 2_666 . ?
H2A C2 H2B 108.1 . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 C11 C16 117.31(14) . . ?
C12 C11 C1 122.29(13) . . ?
C16 C11 C1 120.39(13) . . ?
O1 C12 C11 122.94(15) . . ?
O1 C12 C13 115.49(16) . . ?
C11 C12 C13 121.57(16) . . ?
C14 C13 C12 119.89(18) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.93(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.86(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.44(16) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C21 C26 117.26(14) . . ?
C22 C21 C1 122.58(13) . . ?
C26 C21 C1 120.10(14) . . ?
O1 C22 C21 122.77(14) . . ?
O1 C22 C23 115.67(16) . . ?
C21 C22 C23 121.56(16) . . ?
C24 C23 C22 119.94(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.68(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.18(17) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.35(17) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C32 C31 C36 117.70(14) . . ?
C32 C31 C1 123.38(12) . . ?
C36 C31 C1 118.92(13) . . ?
C31 C32 C33 121.20(15) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 119.93(16) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
O2 C34 C35 124.85(15) . . ?
O2 C34 C33 115.11(16) . . ?
C35 C34 C33 120.04(15) . . ?
C34 C35 C36 119.27(14) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 121.85(15) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C42 C41 C43 116.5(3) . 2_567 ?
C42 C41 C44 121.8(3) . . ?
C43 C41 C44 121.7(3) 2_567 . ?
C41 C42 C43 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C41 121.7(3) . 2_567 ?
C42 C43 H43 119.2 . . ?
C41 C43 H43 119.2 2_567 . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C51 C53 116.9(5) . 2_656 ?
C52 C51 C54 120.7(9) . . ?
C53 C51 C54 122.4(7) 2_656 . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C51 122.4(4) . 2_656 ?
C52 C53 H53 118.8 . . ?
C51 C53 H53 118.8 2_656 . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C63 C61 C62 119.6(9) 2_656 . ?
C63 C61 C64 122.6(17) 2_656 . ?
C62 C61 C64 117.8(17) . . ?
C63 C62 C61 121.4(13) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C61 C63 C62 119.0(13) 2_656 . ?
C61 C63 H63 120.5 2_656 . ?
C62 C63 H63 120.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
O1 C22 1.377(2) . ?
O1 C12 1.377(2) . ?
O2 C34 1.3730(19) . ?
O2 C3 1.417(2) . ?
N1 C2 1.4652(18) . ?
N1 C1 1.4883(17) . ?
N1 H1 0.89(2) . ?
C1 C21 1.5260(19) . ?
C1 C11 1.5272(19) . ?
C1 C31 1.5324(19) . ?
C2 C2 1.515(3) 2_666 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 C12 1.380(2) . ?
C11 C16 1.397(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.372(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.377(2) . ?
C21 C26 1.396(2) . ?
C22 C23 1.394(2) . ?
C23 C24 1.370(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.381(2) . ?
C31 C36 1.393(2) . ?
C32 C33 1.393(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(3) . ?
C35 C36 1.391(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.373(4) . ?
C41 C43 1.377(4) 2_567 ?
C41 C44 1.503(4) . ?
C42 C43 1.373(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C52 1.380(5) . ?
C51 C53 1.391(7) 2_656 ?
C51 C54 1.501(7) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C63 1.343(16) 2_656 ?
C61 C62 1.389(13) . ?
C61 C64 1.525(11) . ?
C62 C63 1.368(12) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
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
_geom_hbond_publ_flag
C32 H32 N1 0.95 2.42 2.7884(19) 103 . yes
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
C2 N1 C1 C21 -56.05(16) . . . . ?
C2 N1 C1 C11 63.85(15) . . . . ?
C2 N1 C1 C31 -177.06(11) . . . . ?
C1 N1 C2 C2 -172.33(15) . . . 2_666 ?
N1 C1 C11 C12 -111.19(15) . . . . ?
C21 C1 C11 C12 10.19(19) . . . . ?
C31 C1 C11 C12 130.26(15) . . . . ?
N1 C1 C11 C16 67.82(16) . . . . ?
C21 C1 C11 C16 -170.80(13) . . . . ?
C31 C1 C11 C16 -50.73(17) . . . . ?
C22 O1 C12 C11 -9.1(3) . . . . ?
C22 O1 C12 C13 171.55(18) . . . . ?
C16 C11 C12 O1 -179.25(16) . . . . ?
C1 C11 C12 O1 -0.2(3) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C1 C11 C12 C13 179.08(16) . . . . ?
O1 C12 C13 C14 178.60(18) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 -0.6(3) . . . . ?
C12 C11 C16 C15 0.7(2) . . . . ?
C1 C11 C16 C15 -178.41(14) . . . . ?
N1 C1 C21 C22 106.97(16) . . . . ?
C11 C1 C21 C22 -12.36(19) . . . . ?
C31 C1 C21 C22 -132.47(15) . . . . ?
N1 C1 C21 C26 -70.27(17) . . . . ?
C11 C1 C21 C26 170.40(14) . . . . ?
C31 C1 C21 C26 50.29(18) . . . . ?
C12 O1 C22 C21 6.9(3) . . . . ?
C12 O1 C22 C23 -172.53(18) . . . . ?
C26 C21 C22 O1 -178.01(17) . . . . ?
C1 C21 C22 O1 4.7(3) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
C1 C21 C22 C23 -175.95(17) . . . . ?
O1 C22 C23 C24 179.21(19) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C23 C24 C25 C26 1.6(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C1 C21 C26 C25 176.33(16) . . . . ?
N1 C1 C31 C32 -6.53(18) . . . . ?
C21 C1 C31 C32 -128.67(15) . . . . ?
C11 C1 C31 C32 111.57(15) . . . . ?
N1 C1 C31 C36 173.73(12) . . . . ?
C21 C1 C31 C36 51.59(17) . . . . ?
C11 C1 C31 C36 -68.17(16) . . . . ?
C36 C31 C32 C33 -1.2(2) . . . . ?
C1 C31 C32 C33 179.07(15) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C3 O2 C34 C35 -1.5(3) . . . . ?
C3 O2 C34 C33 177.47(17) . . . . ?
C32 C33 C34 O2 -179.38(16) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
O2 C34 C35 C36 178.12(15) . . . . ?
C33 C34 C35 C36 -0.8(2) . . . . ?
C34 C35 C36 C31 1.0(2) . . . . ?
C32 C31 C36 C35 0.0(2) . . . . ?
C1 C31 C36 C35 179.76(13) . . . . ?
C43 C41 C42 C43 0.2(4) 2_567 . . . ?
C44 C41 C42 C43 179.9(3) . . . . ?
C41 C42 C43 C41 -0.2(4) . . . 2_567 ?
C53 C51 C52 C53 0.2(9) 2_656 . . . ?
C54 C51 C52 C53 -178.5(4) . . . . ?
C51 C52 C53 C51 -0.2(9) . . . 2_656 ?
C63 C61 C62 C63 0(2) 2_656 . . . ?
C64 C61 C62 C63 179.0(13) . . . . ?
C61 C62 C63 C61 0(2) . . . 2_656 ?
