#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/11/2221182.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_2221182
loop_
_publ_author_name
'Yalçın, Şerife Pınar'
'Akkurt, Mehmet'
'Jarrahpour, Aliasghar'
'Ebrahimi, Edris'
'Büyükgüngör, Orhan'
_publ_section_title
;
 4-(9-Anthryl)-1-(2-methoxyphenyl)spiro[azetidin-3,9'-xanthen]-2-one
;
_journal_coeditor_code           SJ2572
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o626
_journal_page_last               o627
_journal_paper_doi               10.1107/S1600536809005200
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C36 H25 N O3'
_chemical_formula_moiety         'C36 H25 N O3'
_chemical_formula_sum            'C36 H25 N O3'
_chemical_formula_weight         519.57
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8496(3)
_cell_length_b                   15.3168(5)
_cell_length_c                   14.9883(4)
_cell_measurement_reflns_used    32362
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      1.42
_cell_volume                     2607.84(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS-II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32362
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.587
_exptl_crystal_size_min          0.560
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.158
_refine_ls_extinction_coef       0.0105(9)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_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)+(0.0480P)²+0.3336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4314
_reflns_number_total             5399
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2572.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221182
_cod_database_fobs_code          2221182
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 -0.01289(9) 0.44378(8) 0.31404(8) 0.0697(4) Uani . . 1.000
O O2 0.36695(10) 0.55177(7) 0.51655(7) 0.0653(4) Uani . . 1.000
O O3 0.30250(9) 0.78834(7) 0.27655(8) 0.0675(4) Uani . . 1.000
N N1 0.33576(9) 0.64088(7) 0.38357(7) 0.0461(3) Uani . . 1.000
C C1 0.36306(11) 0.58740(9) 0.19255(9) 0.0462(4) Uani . . 1.000
C C2 0.47171(12) 0.57344(10) 0.26356(11) 0.0569(5) Uani . . 1.000
C C3 0.57582(14) 0.56915(12) 0.24285(15) 0.0751(7) Uani . . 1.000
C C4 0.58118(17) 0.57587(14) 0.15052(17) 0.0884(8) Uani . . 1.000
C C5 0.48186(17) 0.58388(13) 0.08111(15) 0.0792(7) Uani . . 1.000
C C6 0.36987(14) 0.58871(10) 0.09806(11) 0.0568(5) Uani . . 1.000
C C7 0.26796(15) 0.59596(11) 0.02468(10) 0.0626(5) Uani . . 1.000
C C8 0.15810(13) 0.60135(9) 0.03888(9) 0.0531(4) Uani . . 1.000
C C9 0.05274(17) 0.60473(11) -0.03720(10) 0.0675(6) Uani . . 1.000
C C10 -0.05367(16) 0.60989(11) -0.02326(11) 0.0705(6) Uani . . 1.000
C C11 -0.06362(14) 0.61307(11) 0.06781(12) 0.0647(5) Uani . . 1.000
C C12 0.03379(12) 0.61083(9) 0.14315(10) 0.0520(4) Uani . . 1.000
C C13 0.14958(11) 0.60449(8) 0.13233(8) 0.0446(4) Uani . . 1.000
C C14 0.25263(11) 0.60084(8) 0.20881(8) 0.0415(3) Uani . . 1.000
C C15 0.23391(11) 0.62055(8) 0.30239(8) 0.0418(4) Uani . . 1.000
C C16 0.20143(11) 0.54586(8) 0.36502(8) 0.0438(4) Uani . . 1.000
C C17 0.19653(12) 0.45304(9) 0.33143(9) 0.0481(4) Uani . . 1.000
C C18 0.29543(15) 0.40863(10) 0.32265(11) 0.0604(5) Uani . . 1.000
C C19 0.28781(19) 0.32418(11) 0.28933(12) 0.0751(7) Uani . . 1.000
C C20 0.1806(2) 0.28190(11) 0.26398(12) 0.0779(7) Uani . . 1.000
C C21 0.08265(17) 0.32332(11) 0.27326(11) 0.0706(6) Uani . . 1.000
C C22 0.09090(13) 0.40801(10) 0.30662(9) 0.0554(5) Uani . . 1.000
C C23 -0.00679(12) 0.51767(10) 0.36724(10) 0.0543(5) Uani . . 1.000
C C24 -0.10730(14) 0.53833(12) 0.39252(13) 0.0696(6) Uani . . 1.000
C C25 -0.10924(16) 0.61064(12) 0.44524(14) 0.0754(7) Uani . . 1.000
C C26 -0.01121(17) 0.66294(12) 0.47321(13) 0.0725(6) Uani . . 1.000
C C27 0.08836(14) 0.64221(10) 0.44783(11) 0.0588(5) Uani . . 1.000
C C28 0.09329(12) 0.56874(9) 0.39433(9) 0.0475(4) Uani . . 1.000
C C29 0.31556(12) 0.57514(9) 0.43826(9) 0.0478(4) Uani . . 1.000
C C30 0.42510(11) 0.70525(9) 0.39776(9) 0.0469(4) Uani . . 1.000
C C31 0.53095(13) 0.69324(11) 0.46667(10) 0.0595(5) Uani . . 1.000
C C32 0.62199(13) 0.75191(12) 0.47606(12) 0.0676(6) Uani . . 1.000
C C33 0.60857(14) 0.82195(13) 0.41712(12) 0.0692(6) Uani . . 1.000
C C34 0.50341(14) 0.83551(11) 0.34932(11) 0.0625(5) Uani . . 1.000
C C35 0.41095(12) 0.77789(9) 0.33996(9) 0.0509(4) Uani . . 1.000
C C36 0.2984(2) 0.82970(17) 0.19185(16) 0.1126(9) Uani . . 1.000
H H2 0.47080 0.56720 0.32510 0.0680 Uiso calc R 1.000
H H3 0.64500 0.56160 0.29060 0.0900 Uiso calc R 1.000
H H4 0.65360 0.57470 0.13780 0.1060 Uiso calc R 1.000
H H5 0.48610 0.58640 0.02010 0.0950 Uiso calc R 1.000
H H7 0.27380 0.59720 -0.03590 0.0750 Uiso calc R 1.000
H H9 0.05840 0.60330 -0.09780 0.0810 Uiso calc R 1.000
H H10 -0.12090 0.61140 -0.07380 0.0850 Uiso calc R 1.000
H H11 -0.13780 0.61680 0.07700 0.0780 Uiso calc R 1.000
H H12 0.02460 0.61350 0.20270 0.0620 Uiso calc R 1.000
H H15 0.17610 0.66770 0.29470 0.0500 Uiso calc R 1.000
H H18 0.36820 0.43650 0.33960 0.0720 Uiso calc R 1.000
H H19 0.35490 0.29580 0.28400 0.0900 Uiso calc R 1.000
H H20 0.17520 0.22530 0.24060 0.0930 Uiso calc R 1.000
H H21 0.01050 0.29470 0.25720 0.0850 Uiso calc R 1.000
H H24 -0.17350 0.50290 0.37350 0.0840 Uiso calc R 1.000
H H25 -0.17670 0.62450 0.46220 0.0900 Uiso calc R 1.000
H H26 -0.01220 0.71220 0.50920 0.0870 Uiso calc R 1.000
H H27 0.15410 0.67820 0.46690 0.0700 Uiso calc R 1.000
H H31 0.54040 0.64550 0.50650 0.0710 Uiso calc R 1.000
H H32 0.69250 0.74390 0.52240 0.0810 Uiso calc R 1.000
H H33 0.67070 0.86060 0.42280 0.0830 Uiso calc R 1.000
H H34 0.49480 0.88350 0.30990 0.0750 Uiso calc R 1.000
H H36A 0.35790 0.80540 0.16710 0.1350 Uiso calc R 1.000
H H36B 0.31220 0.89110 0.20230 0.1350 Uiso calc R 1.000
H H36C 0.22230 0.82080 0.14840 0.1350 Uiso calc R 1.000
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'
H H 0.0000 0.0000 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 -3 -23 0.5431
-9 28 23 0.7022
-5 5 8 0.3500
24 -19 -28 0.1938
-9 12 19 0.2932
6 -19 12 0.5113
-5 -20 -4 0.3831
24 -7 -28 0.3584
23 17 -29 1.0275
6 2 -19 1.3334
-1 11 3 1.2550
9 -11 -19 0.1877
-1 -27 21 0.3443
5 -25 27 0.5246
1 -16 -17 0.6926
-10 -25 29 0.2364
11 14 -5 1.0265
-9 -17 1 0.4623
-9 -26 12 0.2105
-7 8 17 0.3210
-26 -21 10 0.9724
4 1 -8 0.8728
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 O1 C23 . . . 118.22(12) no
C35 O3 C36 . . . 117.53(14) no
C15 N1 C29 . . . 95.58(10) no
C15 N1 C30 . . . 131.90(10) no
C29 N1 C30 . . . 132.50(11) no
C2 C1 C6 . . . 116.22(13) no
C2 C1 C14 . . . 125.01(12) no
C6 C1 C14 . . . 118.76(12) no
C1 C2 C3 . . . 121.35(15) no
C2 C3 C4 . . . 121.33(18) no
C3 C4 C5 . . . 119.8(2) no
C4 C5 C6 . . . 121.7(2) no
C1 C6 C5 . . . 119.39(15) no
C1 C6 C7 . . . 120.04(15) no
C5 C6 C7 . . . 120.56(16) no
C6 C7 C8 . . . 121.94(14) no
C7 C8 C9 . . . 121.75(13) no
C7 C8 C13 . . . 118.98(13) no
C9 C8 C13 . . . 119.27(14) no
C8 C9 C10 . . . 121.64(14) no
C9 C10 C11 . . . 119.84(16) no
C10 C11 C12 . . . 121.18(16) no
C11 C12 C13 . . . 121.34(13) no
C8 C13 C12 . . . 116.73(12) no
C8 C13 C14 . . . 120.30(12) no
C12 C13 C14 . . . 122.97(11) no
C1 C14 C13 . . . 119.54(11) no
C1 C14 C15 . . . 125.24(11) no
C13 C14 C15 . . . 114.97(11) no
N1 C15 C14 . . . 120.22(11) no
N1 C15 C16 . . . 86.79(8) no
C14 C15 C16 . . . 121.78(10) no
C15 C16 C17 . . . 118.29(10) no
C15 C16 C28 . . . 111.83(10) no
C15 C16 C29 . . . 84.32(9) no
C17 C16 C28 . . . 111.21(11) no
C17 C16 C29 . . . 117.04(11) no
C28 C16 C29 . . . 111.69(10) no
C16 C17 C18 . . . 122.67(13) no
C16 C17 C22 . . . 120.45(13) no
C18 C17 C22 . . . 116.87(13) no
C17 C18 C19 . . . 121.44(17) no
C18 C19 C20 . . . 119.99(19) no
C19 C20 C21 . . . 119.81(16) no
C20 C21 C22 . . . 119.88(17) no
O1 C22 C17 . . . 122.63(13) no
O1 C22 C21 . . . 115.38(15) no
C17 C22 C21 . . . 121.99(15) no
O1 C23 C24 . . . 116.07(14) no
O1 C23 C28 . . . 122.39(13) no
C24 C23 C28 . . . 121.54(14) no
C23 C24 C25 . . . 120.09(17) no
C24 C25 C26 . . . 119.84(18) no
C25 C26 C27 . . . 119.86(17) no
C26 C27 C28 . . . 121.70(15) no
C16 C28 C23 . . . 120.78(12) no
C16 C28 C27 . . . 122.24(13) no
C23 C28 C27 . . . 116.97(14) no
O2 C29 N1 . . . 132.46(13) no
O2 C29 C16 . . . 134.32(13) no
N1 C29 C16 . . . 93.16(10) no
N1 C30 C31 . . . 119.75(12) no
N1 C30 C35 . . . 120.70(12) no
C31 C30 C35 . . . 119.44(13) no
C30 C31 C32 . . . 120.19(15) no
C31 C32 C33 . . . 120.02(16) no
C32 C33 C34 . . . 120.47(17) no
C33 C34 C35 . . . 120.11(15) no
O3 C35 C30 . . . 116.59(12) no
O3 C35 C34 . . . 123.67(13) no
C30 C35 C34 . . . 119.73(13) no
C1 C2 H2 . . . 119.00 no
C3 C2 H2 . . . 119.00 no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 120.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 119.00 no
C6 C7 H7 . . . 119.00 no
C8 C7 H7 . . . 119.00 no
C8 C9 H9 . . . 119.00 no
C10 C9 H9 . . . 119.00 no
C9 C10 H10 . . . 120.00 no
C11 C10 H10 . . . 120.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C11 C12 H12 . . . 119.00 no
C13 C12 H12 . . . 119.00 no
N1 C15 H15 . . . 109.00 no
C14 C15 H15 . . . 109.00 no
C16 C15 H15 . . . 109.00 no
C17 C18 H18 . . . 119.00 no
C19 C18 H18 . . . 119.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C26 C27 H27 . . . 119.00 no
C28 C27 H27 . . . 119.00 no
C30 C31 H31 . . . 120.00 no
C32 C31 H31 . . . 120.00 no
C31 C32 H32 . . . 120.00 no
C33 C32 H32 . . . 120.00 no
C32 C33 H33 . . . 120.00 no
C34 C33 H33 . . . 120.00 no
C33 C34 H34 . . . 120.00 no
C35 C34 H34 . . . 120.00 no
O3 C36 H36A . . . 109.00 no
O3 C36 H36B . . . 109.00 no
O3 C36 H36C . . . 109.00 no
H36A C36 H36B . . . 109.00 no
H36A C36 H36C . . . 110.00 no
H36B C36 H36C . . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C22 . . 1.3795(19) no
O1 C23 . . 1.3745(19) no
O2 C29 . . 1.2121(17) no
O3 C35 . . 1.3730(18) no
O3 C36 . . 1.407(3) no
N1 C15 . . 1.4826(16) no
N1 C29 . . 1.3619(17) no
N1 C30 . . 1.4177(17) no
C1 C2 . . 1.434(2) no
C1 C6 . . 1.441(2) no
C1 C14 . . 1.4127(19) no
C2 C3 . . 1.357(2) no
C3 C4 . . 1.407(3) no
C4 C5 . . 1.336(3) no
C5 C6 . . 1.422(3) no
C6 C7 . . 1.387(2) no
C7 C8 . . 1.380(2) no
C8 C9 . . 1.432(2) no
C8 C13 . . 1.4335(18) no
C9 C10 . . 1.338(3) no
C10 C11 . . 1.404(2) no
C11 C12 . . 1.366(2) no
C12 C13 . . 1.430(2) no
C13 C14 . . 1.4183(17) no
C14 C15 . . 1.5115(17) no
C15 C16 . . 1.5949(17) no
C16 C17 . . 1.5038(18) no
C16 C28 . . 1.509(2) no
C16 C29 . . 1.5460(19) no
C17 C18 . . 1.393(2) no
C17 C22 . . 1.384(2) no
C18 C19 . . 1.380(2) no
C19 C20 . . 1.380(3) no
C20 C21 . . 1.364(3) no
C21 C22 . . 1.384(2) no
C23 C24 . . 1.385(2) no
C23 C28 . . 1.382(2) no
C24 C25 . . 1.365(3) no
C25 C26 . . 1.375(3) no
C26 C27 . . 1.376(3) no
C27 C28 . . 1.393(2) no
C30 C31 . . 1.392(2) no
C30 C35 . . 1.3906(19) no
C31 C32 . . 1.380(2) no
C32 C33 . . 1.370(3) no
C33 C34 . . 1.381(2) no
C34 C35 . . 1.383(2) no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C7 H7 . . 0.9300 no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C15 H15 . . 0.9800 no
C18 H18 . . 0.9300 no
C19 H19 . . 0.9300 no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C24 H24 . . 0.9300 no
C25 H25 . . 0.9300 no
C26 H26 . . 0.9300 no
C27 H27 . . 0.9300 no
C31 H31 . . 0.9300 no
C32 H32 . . 0.9300 no
C33 H33 . . 0.9300 no
C34 H34 . . 0.9300 no
C36 H36A . . 0.9600 no
C36 H36B . . 0.9600 no
C36 H36C . . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O2 C31 3.140(2) . . no
O3 C15 2.7559(16) . . no
O3 N1 2.7331(15) . . no
O3 C14 3.0474(16) . . no
O2 H31 2.5500 . . no
O3 H15 2.4400 . . no
N1 O3 2.7331(15) . . no
N1 C2 2.9236(19) . . no
N1 C27 3.336(2) . . no
N1 H2 2.3200 . . no
N1 H27 2.8400 . . no
C1 C18 3.582(2) . . no
C1 C30 3.4600(19) . . no
C2 N1 2.9236(19) . . no
C2 C18 3.546(2) . . no
C2 C30 3.010(2) . . no
C2 C31 3.451(2) . . no
C2 C35 3.479(2) . . no
C5 C33 3.532(3) . 4_564 no
C8 C10 3.448(2) . 3_565 no
C9 C11 3.375(2) . 3_565 no
C9 C10 3.409(2) . 3_565 no
C10 C8 3.448(2) . 3_565 no
C10 C9 3.409(2) . 3_565 no
C10 C10 3.596(2) . 3_565 no
C10 C26 3.518(3) . 4_564 no
C11 C9 3.375(2) . 3_565 no
C12 C16 3.4978(19) . . no
C14 O3 3.0474(16) . . no
C14 C36 3.567(3) . . no
C14 C35 3.5551(18) . . no
C14 C18 3.368(2) . . no
C15 O3 2.7559(16) . . no
C16 C12 3.4978(19) . . no
C18 C14 3.368(2) . . no
C18 C31 3.597(2) . 3_666 no
C18 C2 3.546(2) . . no
C18 C1 3.582(2) . . no
C19 C32 3.567(2) . 3_666 no
C23 C24 3.572(2) . 3_566 no
C23 C25 3.384(2) . 3_566 no
C24 C23 3.572(2) . 3_566 no
C24 C28 3.553(2) . 3_566 no
C25 C23 3.384(2) . 3_566 no
C26 C10 3.518(3) . 4_565 no
C27 N1 3.336(2) . . no
C28 C24 3.553(2) . 3_566 no
C30 C2 3.010(2) . . no
C30 C1 3.4600(19) . . no
C31 C2 3.451(2) . . no
C31 C18 3.597(2) . 3_666 no
C31 O2 3.140(2) . . no
C32 C19 3.567(2) . 3_666 no
C33 C5 3.532(3) . 4_565 no
C35 C14 3.5551(18) . . no
C35 C2 3.479(2) . . no
C36 C14 3.567(3) . . no
C2 H18 2.8300 . . no
C3 H34 3.0100 . 2_645 no
C3 H36B 3.0400 . 2_645 no
C5 H5 3.0900 . 3_665 no
C9 H26 3.0400 . 4_564 no
C10 H26 2.7900 . 4_564 no
C11 H26 2.9300 . 4_564 no
C12 H15 2.5700 . . no
C15 H27 3.0100 . . no
C15 H2 2.8500 . . no
C15 H12 2.5100 . . no
C16 H12 2.9100 . . no
C18 H31 2.8600 . 3_666 no
C19 H32 2.9500 . 3_666 no
C21 H9 2.9100 . 3_565 no
C23 H12 2.9800 . . no
C24 H3 2.9200 . 1_455 no
C27 H15 2.8000 . . no
C27 H36C 3.0300 . 4_565 no
C28 H12 2.8400 . . no
C29 H27 2.6100 . . no
C29 H18 2.7600 . . no
C29 H31 2.7800 . . no
C29 H2 2.8400 . . no
C30 H2 2.5100 . . no
C31 H2 2.8100 . . no
C33 H5 2.7800 . 4_565 no
C34 H36A 2.8200 . . no
C34 H36B 2.8100 . . no
C34 H19 3.0200 . 2_655 no
C34 H5 2.8900 . 4_565 no
C36 H34 2.6200 . . no
C36 H24 3.0600 . 2_555 no
H2 N1 2.3200 . . no
H2 C15 2.8500 . . no
H2 C29 2.8400 . . no
H2 C30 2.5100 . . no
H2 C31 2.8100 . . no
H2 H18 2.3800 . . no
H3 C24 2.9200 . 1_655 no
H3 H24 2.3400 . 1_655 no
H5 H7 2.4200 . . no
H5 C5 3.0900 . 3_665 no
H5 C33 2.7800 . 4_564 no
H5 C34 2.8900 . 4_564 no
H7 H5 2.4200 . . no
H7 H9 2.4600 . . no
H9 H7 2.4600 . . no
H9 C21 2.9100 . 3_565 no
H10 H33 2.4900 . 4_464 no
H12 C15 2.5100 . . no
H12 C16 2.9100 . . no
H12 C23 2.9800 . . no
H12 C28 2.8400 . . no
H12 H15 2.1000 . . no
H15 O3 2.4400 . . no
H15 C12 2.5700 . . no
H15 C27 2.8000 . . no
H15 H12 2.1000 . . no
H18 C2 2.8300 . . no
H18 C29 2.7600 . . no
H18 H2 2.3800 . . no
H18 H31 2.5800 . 3_666 no
H19 C34 3.0200 . 2_645 no
H24 H3 2.3400 . 1_455 no
H24 C36 3.0600 . 2_545 no
H24 H36B 2.4200 . 2_545 no
H26 C9 3.0400 . 4_565 no
H26 C10 2.7900 . 4_565 no
H26 C11 2.9300 . 4_565 no
H27 N1 2.8400 . . no
H27 C15 3.0100 . . no
H27 C29 2.6100 . . no
H31 O2 2.5500 . . no
H31 C29 2.7800 . . no
H31 C18 2.8600 . 3_666 no
H31 H18 2.5800 . 3_666 no
H32 C19 2.9500 . 3_666 no
H33 H10 2.4900 . 4_665 no
H34 C36 2.6200 . . no
H34 H36A 2.5800 . . no
H34 H36B 2.3000 . . no
H34 C3 3.0100 . 2_655 no
H36A C34 2.8200 . . no
H36A H34 2.5800 . . no
H36B C34 2.8100 . . no
H36B H34 2.3000 . . no
H36B C3 3.0400 . 2_655 no
H36B H24 2.4200 . 2_555 no
H36C C27 3.0300 . 4_564 no
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
_geom_hbond_publ_flag
C2 H2 N1 . 0.93 2.32 2.9236(19) 122 yes
C31 H31 O2 . 0.93 2.55 3.140(2) 122 yes
C5 H5 Cg1 4_564 0.93 2.92 3.597(2) 130 yes
C26 H26 Cg2 4_565 0.93 2.88 3.7180(19) 151 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C23 O1 C22 C21 . . . . 164.09(13) no
C22 O1 C23 C24 . . . . -163.94(14) no
C22 O1 C23 C28 . . . . 16.0(2) no
C23 O1 C22 C17 . . . . -15.4(2) no
C36 O3 C35 C34 . . . . 31.5(2) no
C36 O3 C35 C30 . . . . -149.38(16) no
C29 N1 C30 C35 . . . . -164.50(14) no
C29 N1 C15 C16 . . . . 3.02(10) no
C30 N1 C15 C14 . . . . 56.11(18) no
C29 N1 C30 C31 . . . . 19.3(2) no
C30 N1 C15 C16 . . . . -178.59(13) no
C15 N1 C30 C35 . . . . 17.7(2) no
C15 N1 C29 C16 . . . . -3.11(10) no
C30 N1 C29 C16 . . . . 178.51(13) no
C29 N1 C15 C14 . . . . -122.28(12) no
C15 N1 C29 O2 . . . . 179.35(17) no
C15 N1 C30 C31 . . . . -158.49(13) no
C30 N1 C29 O2 . . . . 1.0(3) no
C2 C1 C14 C13 . . . . -173.20(13) no
C6 C1 C14 C15 . . . . -166.21(12) no
C14 C1 C6 C5 . . . . 173.86(14) no
C14 C1 C6 C7 . . . . -5.2(2) no
C2 C1 C6 C7 . . . . 175.67(14) no
C2 C1 C6 C5 . . . . -5.3(2) no
C6 C1 C14 C13 . . . . 7.72(19) no
C14 C1 C2 C3 . . . . -173.76(15) no
C2 C1 C14 C15 . . . . 12.9(2) no
C6 C1 C2 C3 . . . . 5.3(2) no
C1 C2 C3 C4 . . . . -1.7(3) no
C2 C3 C4 C5 . . . . -2.2(3) no
C3 C4 C5 C6 . . . . 2.1(3) no
C4 C5 C6 C1 . . . . 1.8(3) no
C4 C5 C6 C7 . . . . -179.22(18) no
C5 C6 C7 C8 . . . . -179.57(16) no
C1 C6 C7 C8 . . . . -0.6(2) no
C6 C7 C8 C13 . . . . 3.6(2) no
C6 C7 C8 C9 . . . . -177.04(15) no
C7 C8 C13 C14 . . . . -0.9(2) no
C9 C8 C13 C12 . . . . 0.06(19) no
C7 C8 C13 C12 . . . . 179.46(13) no
C13 C8 C9 C10 . . . . -0.7(2) no
C7 C8 C9 C10 . . . . 179.95(16) no
C9 C8 C13 C14 . . . . 179.71(13) no
C8 C9 C10 C11 . . . . 0.7(3) no
C9 C10 C11 C12 . . . . -0.1(3) no
C10 C11 C12 C13 . . . . -0.5(2) no
C11 C12 C13 C8 . . . . 0.5(2) no
C11 C12 C13 C14 . . . . -179.15(14) no
C12 C13 C14 C15 . . . . -10.64(18) no
C8 C13 C14 C15 . . . . 169.73(11) no
C12 C13 C14 C1 . . . . 174.82(12) no
C8 C13 C14 C1 . . . . -4.80(18) no
C1 C14 C15 C16 . . . . -96.93(16) no
C13 C14 C15 N1 . . . . -164.56(11) no
C13 C14 C15 C16 . . . . 88.90(14) no
C1 C14 C15 N1 . . . . 9.61(19) no
N1 C15 C16 C17 . . . . -120.38(12) no
N1 C15 C16 C28 . . . . 108.45(11) no
C14 C15 C16 C17 . . . . 3.56(18) no
N1 C15 C16 C29 . . . . -2.66(9) no
C14 C15 C16 C28 . . . . -127.61(12) no
C14 C15 C16 C29 . . . . 121.28(12) no
C29 C16 C28 C27 . . . . 31.69(17) no
C15 C16 C29 O2 . . . . -179.64(17) no
C15 C16 C28 C23 . . . . 117.93(13) no
C15 C16 C28 C27 . . . . -60.86(16) no
C28 C16 C17 C22 . . . . 17.30(16) no
C29 C16 C17 C18 . . . . -33.39(18) no
C29 C16 C17 C22 . . . . 147.33(13) no
C15 C16 C17 C18 . . . . 65.15(17) no
C17 C16 C28 C23 . . . . -16.74(17) no
C17 C16 C28 C27 . . . . 164.47(13) no
C29 C16 C28 C23 . . . . -149.52(13) no
C28 C16 C17 C18 . . . . -163.42(13) no
C15 C16 C17 C22 . . . . -114.14(14) no
C28 C16 C29 N1 . . . . -108.37(11) no
C17 C16 C29 O2 . . . . -60.7(2) no
C17 C16 C29 N1 . . . . 121.83(12) no
C15 C16 C29 N1 . . . . 2.89(10) no
C28 C16 C29 O2 . . . . 69.1(2) no
C16 C17 C22 C21 . . . . 178.37(13) no
C18 C17 C22 O1 . . . . 178.49(13) no
C16 C17 C18 C19 . . . . -178.29(14) no
C22 C17 C18 C19 . . . . 1.0(2) no
C16 C17 C22 O1 . . . . -2.2(2) no
C18 C17 C22 C21 . . . . -1.0(2) no
C17 C18 C19 C20 . . . . -0.1(3) no
C18 C19 C20 C21 . . . . -1.0(3) no
C19 C20 C21 C22 . . . . 1.0(2) no
C20 C21 C22 O1 . . . . -179.54(14) no
C20 C21 C22 C17 . . . . -0.1(2) no
O1 C23 C28 C16 . . . . 0.9(2) no
C24 C23 C28 C16 . . . . -179.17(14) no
C24 C23 C28 C27 . . . . -0.3(2) no
C28 C23 C24 C25 . . . . 0.1(3) no
O1 C23 C24 C25 . . . . -179.92(15) no
O1 C23 C28 C27 . . . . 179.73(13) no
C23 C24 C25 C26 . . . . 0.0(3) no
C24 C25 C26 C27 . . . . 0.1(3) no
C25 C26 C27 C28 . . . . -0.3(3) no
C26 C27 C28 C16 . . . . 179.23(14) no
C26 C27 C28 C23 . . . . 0.4(2) no
N1 C30 C31 C32 . . . . 174.71(14) no
N1 C30 C35 C34 . . . . -173.82(13) no
C35 C30 C31 C32 . . . . -1.5(2) no
N1 C30 C35 O3 . . . . 7.05(19) no
C31 C30 C35 C34 . . . . 2.4(2) no
C31 C30 C35 O3 . . . . -176.78(13) no
C30 C31 C32 C33 . . . . -0.4(2) no
C31 C32 C33 C34 . . . . 1.4(3) no
C32 C33 C34 C35 . . . . -0.5(3) no
C33 C34 C35 C30 . . . . -1.4(2) no
C33 C34 C35 O3 . . . . 177.71(15) no
