#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/02/2220206.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_2220206
loop_
_publ_author_name
'Akkurt, Mehmet'
'Jarrahpour, Aliasghar'
'Ebrahimi, Edris'
'Gençaslan, Mustafa'
'Büyükgüngör, Orhan'
_publ_section_title
;
 4-(9-Anthryl)-1-(1-naphthyl)spiro[azetidine-3,9'-xanthen]-2-one
 n-hexane hemisolvate
;
_journal_coeditor_code           HB2859
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2466
_journal_page_last               o2467
_journal_paper_doi               10.1107/S1600536808039305
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C39 H25 N O2, 0.5C6 H14'
_chemical_formula_moiety         'C39 H25 N O2, 0.5(C6 H14)'
_chemical_formula_sum            'C42 H32 N O2'
_chemical_formula_weight         582.69
_chemical_name_systematic
;
4-(9-Anthryl)-1-(1-naphthyl)spiro[azetidine-3,9'-xanthen]-2-one n-hexane
hemisolvate
;
_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                 107.216(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0788(5)
_cell_length_b                   14.1379(5)
_cell_length_c                   18.6133(8)
_cell_measurement_reflns_used    14824
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.44
_cell_volume                     3036.2(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18377
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6897
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0634
_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)+(0.1P)²], where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                3841
_reflns_number_total             6897
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2859.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220206
_cod_database_fobs_code          2220206
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 0.21163(13) 0.44035(12) 0.32555(9) 0.0596(6) Uani . . 1.000
O O2 0.56246(17) 0.32446(18) 0.51072(19) 0.1023(9) Uani . . 1.000
N N1 0.13718(15) 0.30979(13) 0.37559(10) 0.0486(5) Uani . . 1.000
C C1 0.21747(17) 0.37492(15) 0.36788(12) 0.0475(6) Uani . . 1.000
C C2 0.31704(18) 0.32796(15) 0.42899(13) 0.0494(7) Uani . . 1.000
C C3 0.22029(18) 0.25267(15) 0.43327(12) 0.0484(6) Uani . . 1.000
C C4 0.19808(18) 0.23182(15) 0.50747(12) 0.0473(6) Uani . . 1.000
C C5 0.10584(18) 0.26912(16) 0.53191(12) 0.0491(6) Uani . . 1.000
C C6 0.0271(2) 0.34110(18) 0.49363(14) 0.0603(8) Uani . . 1.000
C C7 -0.0628(2) 0.3706(2) 0.51804(16) 0.0712(9) Uani . . 1.000
C C8 -0.0823(2) 0.3328(2) 0.58264(16) 0.0766(10) Uani . . 1.000
C C9 -0.0094(2) 0.2674(2) 0.62223(15) 0.0692(9) Uani . . 1.000
C C10 0.08760(19) 0.23365(17) 0.59976(12) 0.0548(7) Uani . . 1.000
C C11 0.1614(2) 0.16764(19) 0.64230(13) 0.0618(8) Uani . . 1.000
C C12 0.2579(2) 0.13434(17) 0.62269(13) 0.0571(7) Uani . . 1.000
C C13 0.3353(2) 0.0687(2) 0.66867(15) 0.0699(9) Uani . . 1.000
C C14 0.4275(2) 0.0356(2) 0.64914(17) 0.0768(10) Uani . . 1.000
C C15 0.4477(2) 0.0673(2) 0.58261(17) 0.0736(10) Uani . . 1.000
C C16 0.3756(2) 0.13026(18) 0.53649(15) 0.0616(8) Uani . . 1.000
C C17 0.27561(18) 0.16670(16) 0.55416(13) 0.0510(7) Uani . . 1.000
C C18 0.37023(19) 0.38432(17) 0.49830(13) 0.0551(7) Uani . . 1.000
C C19 0.3051(2) 0.4439(2) 0.52930(15) 0.0678(9) Uani . . 1.000
C C20 0.3522(3) 0.4940(2) 0.59465(18) 0.0879(11) Uani . . 1.000
C C21 0.4670(4) 0.4865(3) 0.63036(19) 0.1001(15) Uani . . 1.000
C C22 0.5360(3) 0.4300(3) 0.6015(2) 0.0987(14) Uani . . 1.000
C C23 0.4880(2) 0.3787(2) 0.53559(18) 0.0733(9) Uani . . 1.000
C C24 0.5246(3) 0.2893(2) 0.4393(3) 0.0847(13) Uani . . 1.000
C C25 0.6081(3) 0.2520(3) 0.4083(4) 0.127(2) Uani . . 1.000
C C26 0.5794(5) 0.2166(3) 0.3394(5) 0.147(3) Uani . . 1.000
C C27 0.4646(5) 0.2160(3) 0.2944(3) 0.124(2) Uani . . 1.000
C C28 0.3790(3) 0.2518(2) 0.32380(19) 0.0884(14) Uani . . 1.000
C C29 0.4081(2) 0.28880(18) 0.39584(16) 0.0647(9) Uani . . 1.000
C C30 0.02468(18) 0.28109(17) 0.33022(12) 0.0516(7) Uani . . 1.000
C C31 0.0011(2) 0.18699(19) 0.32192(15) 0.0648(9) Uani . . 1.000
C C32 -0.1085(3) 0.1549(2) 0.27798(17) 0.0794(11) Uani . . 1.000
C C33 -0.1912(2) 0.2177(3) 0.24441(17) 0.0784(10) Uani . . 1.000
C C34 -0.1725(2) 0.3153(2) 0.25397(14) 0.0694(9) Uani . . 1.000
C C35 -0.2611(2) 0.3819(3) 0.2219(2) 0.0932(13) Uani . . 1.000
C C36 -0.2437(3) 0.4762(3) 0.2340(2) 0.1023(15) Uani . . 1.000
C C37 -0.1373(2) 0.5103(2) 0.27835(19) 0.0825(11) Uani . . 1.000
C C38 -0.0490(2) 0.44851(19) 0.30912(15) 0.0637(8) Uani . . 1.000
C C39 -0.06302(19) 0.35014(19) 0.29768(12) 0.0564(7) Uani . . 1.000
C C40 0.0309(4) 0.0054(4) 0.4689(3) 0.184(4) Uani . . 1.000
C C41 0.1171(7) -0.0660(5) 0.5060(4) 0.228(5) Uani . . 1.000
C C42 0.1800(8) -0.0640(6) 0.4491(7) 0.337(8) Uani . . 1.000
H H3 0.23460 0.19310 0.41060 0.0580 Uiso calc R 1.000
H H6 0.03780 0.36860 0.45080 0.0720 Uiso calc R 1.000
H H7 -0.11250 0.41700 0.49110 0.0850 Uiso calc R 1.000
H H8 -0.14520 0.35280 0.59790 0.0920 Uiso calc R 1.000
H H9 -0.02180 0.24310 0.66560 0.0830 Uiso calc R 1.000
H H11 0.14710 0.14420 0.68540 0.0740 Uiso calc R 1.000
H H13 0.32270 0.04800 0.71300 0.0840 Uiso calc R 1.000
H H14 0.47740 -0.00810 0.67970 0.0920 Uiso calc R 1.000
H H15 0.51170 0.04470 0.56990 0.0880 Uiso calc R 1.000
H H16 0.39120 0.15010 0.49280 0.0740 Uiso calc R 1.000
H H19 0.22630 0.45030 0.50480 0.0810 Uiso calc R 1.000
H H20 0.30560 0.53260 0.61400 0.1060 Uiso calc R 1.000
H H21 0.49940 0.51970 0.67470 0.1200 Uiso calc R 1.000
H H22 0.61500 0.42590 0.62600 0.1190 Uiso calc R 1.000
H H25 0.68560 0.25230 0.43690 0.1530 Uiso calc R 1.000
H H26 0.63670 0.19170 0.32080 0.1760 Uiso calc R 1.000
H H27 0.44510 0.19230 0.24570 0.1490 Uiso calc R 1.000
H H28 0.30190 0.25070 0.29460 0.1060 Uiso calc R 1.000
H H31 0.05780 0.14340 0.34550 0.0780 Uiso calc R 1.000
H H32 -0.12350 0.09040 0.27220 0.0950 Uiso calc R 1.000
H H33 -0.26240 0.19580 0.21420 0.0940 Uiso calc R 1.000
H H35 -0.33280 0.36060 0.19200 0.1120 Uiso calc R 1.000
H H36 -0.30330 0.51840 0.21240 0.1230 Uiso calc R 1.000
H H37 -0.12630 0.57490 0.28700 0.0990 Uiso calc R 1.000
H H38 0.02210 0.47190 0.33830 0.0760 Uiso calc R 1.000
H H40A -0.01690 -0.01330 0.41930 0.2200 Uiso calc R 1.000
H H40B 0.06380 0.06770 0.46750 0.2200 Uiso calc R 1.000
H H41A 0.08250 -0.12720 0.50920 0.2730 Uiso calc R 1.000
H H41B 0.16480 -0.04620 0.55530 0.2730 Uiso calc R 1.000
H H42A 0.24290 -0.10830 0.46270 0.5050 Uiso calc R 1.000
H H42B 0.20990 -0.00150 0.44670 0.5050 Uiso calc R 1.000
H H42C 0.12800 -0.08070 0.40090 0.5050 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
1 5 3 0.1570
-1 -6 -4 0.1030
4 -1 -4 0.3010
-1 0 1 0.2360
0 -1 1 0.1370
0 1 -1 0.1860
-3 5 0 0.2310
4 -2 -5 0.2680
1 -2 8 0.1840
2 -2 1 0.2770
-1 2 -8 0.1910
7 -2 -1 0.3070
1 3 6 0.1930
0 -3 -5 0.1620
0 -4 1 0.1180
5 -2 -4 0.2730
-1 8 2 0.1690
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
_geom_angle_publ_flag
C23 O2 C24 . 118.1(3) no
C1 N1 C3 . 95.37(17) no
C1 N1 C30 . 134.79(19) no
C3 N1 C30 . 126.70(18) no
O1 C1 N1 . 132.6(2) no
O1 C1 C2 . 134.2(2) no
N1 C1 C2 . 93.15(17) no
C1 C2 C3 . 84.34(16) no
C1 C2 C18 . 116.82(18) no
C1 C2 C29 . 111.03(19) no
C3 C2 C18 . 116.53(19) no
C3 C2 C29 . 113.94(18) no
C18 C2 C29 . 111.6(2) no
N1 C3 C2 . 87.09(15) no
N1 C3 C4 . 120.35(19) no
C2 C3 C4 . 120.32(18) no
C3 C4 C5 . 125.94(19) no
C3 C4 C17 . 115.10(19) no
C5 C4 C17 . 118.9(2) no
C4 C5 C6 . 124.9(2) no
C4 C5 C10 . 119.4(2) no
C6 C5 C10 . 115.7(2) no
C5 C6 C7 . 122.0(2) no
C6 C7 C8 . 121.6(3) no
C7 C8 C9 . 119.2(2) no
C8 C9 C10 . 122.0(2) no
C5 C10 C9 . 119.4(2) no
C5 C10 C11 . 120.3(2) no
C9 C10 C11 . 120.4(2) no
C10 C11 C12 . 121.8(2) no
C11 C12 C13 . 121.0(2) no
C11 C12 C17 . 118.7(2) no
C13 C12 C17 . 120.3(2) no
C12 C13 C14 . 121.0(2) no
C13 C14 C15 . 119.9(3) no
C14 C15 C16 . 121.3(2) no
C15 C16 C17 . 121.0(2) no
C4 C17 C12 . 120.7(2) no
C4 C17 C16 . 122.8(2) no
C12 C17 C16 . 116.6(2) no
C2 C18 C19 . 122.1(2) no
C2 C18 C23 . 121.2(2) no
C19 C18 C23 . 116.7(2) no
C18 C19 C20 . 122.8(3) no
C19 C20 C21 . 119.3(3) no
C20 C21 C22 . 120.4(3) no
C21 C22 C23 . 120.3(3) no
O2 C23 C18 . 123.0(3) no
O2 C23 C22 . 116.6(3) no
C18 C23 C22 . 120.5(3) no
O2 C24 C25 . 117.6(4) no
O2 C24 C29 . 123.7(3) no
C25 C24 C29 . 118.8(5) no
C24 C25 C26 . 121.7(5) no
C25 C26 C27 . 120.9(6) no
C26 C27 C28 . 118.8(5) no
C27 C28 C29 . 120.7(4) no
C2 C29 C24 . 119.3(3) no
C2 C29 C28 . 121.7(3) no
C24 C29 C28 . 119.0(3) no
N1 C30 C31 . 118.4(2) no
N1 C30 C39 . 120.6(2) no
C31 C30 C39 . 120.9(2) no
C30 C31 C32 . 120.7(2) no
C31 C32 C33 . 119.9(3) no
C32 C33 C34 . 121.5(3) no
C33 C34 C35 . 121.8(3) no
C33 C34 C39 . 120.2(2) no
C35 C34 C39 . 118.0(3) no
C34 C35 C36 . 121.4(3) no
C35 C36 C37 . 120.6(3) no
C36 C37 C38 . 119.8(3) no
C37 C38 C39 . 121.6(2) no
C30 C39 C34 . 116.8(2) no
C30 C39 C38 . 124.5(2) no
C34 C39 C38 . 118.6(2) no
N1 C3 H3 . 109.00 no
C2 C3 H3 . 109.00 no
C4 C3 H3 . 109.00 no
C5 C6 H6 . 119.00 no
C7 C6 H6 . 119.00 no
C6 C7 H7 . 119.00 no
C8 C7 H7 . 119.00 no
C7 C8 H8 . 120.00 no
C9 C8 H8 . 120.00 no
C8 C9 H9 . 119.00 no
C10 C9 H9 . 119.00 no
C10 C11 H11 . 119.00 no
C12 C11 H11 . 119.00 no
C12 C13 H13 . 119.00 no
C14 C13 H13 . 120.00 no
C13 C14 H14 . 120.00 no
C15 C14 H14 . 120.00 no
C14 C15 H15 . 119.00 no
C16 C15 H15 . 119.00 no
C15 C16 H16 . 119.00 no
C17 C16 H16 . 120.00 no
C18 C19 H19 . 119.00 no
C20 C19 H19 . 119.00 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
C21 C22 H22 . 120.00 no
C23 C22 H22 . 120.00 no
C24 C25 H25 . 119.00 no
C26 C25 H25 . 119.00 no
C25 C26 H26 . 120.00 no
C27 C26 H26 . 120.00 no
C26 C27 H27 . 121.00 no
C28 C27 H27 . 121.00 no
C27 C28 H28 . 120.00 no
C29 C28 H28 . 120.00 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 . 119.00 no
C34 C33 H33 . 119.00 no
C34 C35 H35 . 119.00 no
C36 C35 H35 . 119.00 no
C35 C36 H36 . 120.00 no
C37 C36 H36 . 120.00 no
C36 C37 H37 . 120.00 no
C38 C37 H37 . 120.00 no
C37 C38 H38 . 119.00 no
C39 C38 H38 . 119.00 no
C40 C40 C41 3_556 90.7(5) no
C40 C41 C42 . 95.4(6) no
C41 C40 H40A . 114.00 no
C41 C40 H40B . 113.00 no
H40A C40 H40B . 111.00 no
C40 C40 H40A 3_556 114.00 no
C40 C40 H40B 3_556 114.00 no
C40 C41 H41A . 113.00 no
C40 C41 H41B . 113.00 no
C42 C41 H41A . 113.00 no
C42 C41 H41B . 113.00 no
H41A C41 H41B . 110.00 no
C41 C42 H42A . 110.00 no
C41 C42 H42B . 109.00 no
C41 C42 H42C . 109.00 no
H42A C42 H42B . 109.00 no
H42A C42 H42C . 110.00 no
H42B C42 H42C . 109.00 no
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
O1 C1 . 1.204(3) no
O2 C23 . 1.363(4) no
O2 C24 . 1.365(6) no
N1 C1 . 1.375(3) no
N1 C3 . 1.475(3) no
N1 C30 . 1.430(3) no
C1 C2 . 1.540(3) no
C2 C3 . 1.600(3) no
C2 C18 . 1.490(3) no
C2 C29 . 1.516(3) no
C3 C4 . 1.512(3) no
C4 C5 . 1.424(3) no
C4 C17 . 1.414(3) no
C5 C6 . 1.431(3) no
C5 C10 . 1.435(3) no
C6 C7 . 1.361(4) no
C7 C8 . 1.398(4) no
C8 C9 . 1.338(4) no
C9 C10 . 1.437(4) no
C10 C11 . 1.369(3) no
C11 C12 . 1.402(4) no
C12 C13 . 1.412(4) no
C12 C17 . 1.430(3) no
C13 C14 . 1.353(4) no
C14 C15 . 1.405(4) no
C15 C16 . 1.358(4) no
C16 C17 . 1.438(3) no
C18 C19 . 1.389(4) no
C18 C23 . 1.388(4) no
C19 C20 . 1.377(4) no
C20 C21 . 1.353(6) no
C21 C22 . 1.373(6) no
C22 C23 . 1.395(5) no
C24 C25 . 1.405(6) no
C24 C29 . 1.400(5) no
C25 C26 . 1.324(11) no
C26 C27 . 1.392(10) no
C27 C28 . 1.400(7) no
C28 C29 . 1.384(4) no
C30 C31 . 1.360(4) no
C30 C39 . 1.436(3) no
C31 C32 . 1.409(4) no
C32 C33 . 1.344(5) no
C33 C34 . 1.401(5) no
C34 C35 . 1.418(4) no
C34 C39 . 1.420(3) no
C35 C36 . 1.358(6) no
C36 C37 . 1.392(5) no
C37 C38 . 1.366(4) no
C38 C39 . 1.410(4) no
C3 H3 . 0.9800 no
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C9 H9 . 0.9300 no
C11 H11 . 0.9300 no
C13 H13 . 0.9300 no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 H21 . 0.9300 no
C22 H22 . 0.9300 no
C25 H25 . 0.9300 no
C26 H26 . 0.9300 no
C27 H27 . 0.9300 no
C28 H28 . 0.9300 no
C31 H31 . 0.9300 no
C32 H32 . 0.9300 no
C33 H33 . 0.9300 no
C35 H35 . 0.9300 no
C36 H36 . 0.9300 no
C37 H37 . 0.9300 no
C38 H38 . 0.9300 no
C40 C41 . 1.468(9) no
C40 C40 3_556 1.560(7) no
C41 C42 . 1.475(14) no
C40 H40A . 0.9700 no
C40 H40B . 0.9700 no
C41 H41A . 0.9700 no
C41 H41B . 0.9700 no
C42 H42A . 0.9600 no
C42 H42B . 0.9600 no
C42 H42C . 0.9600 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 C28 3.352(4) . no
O1 C38 3.074(3) . no
O1 H38 2.4100 . no
O1 H32 2.7900 2_555 no
O1 H22 2.7700 3_666 no
O1 H11 2.7600 4_554 no
O1 H13 2.8100 4_554 no
N1 C6 2.919(3) . no
N1 C28 3.435(4) . no
N1 H6 2.2600 . no
N1 H38 2.6600 . no
C1 C38 3.249(3) . no
C2 C16 3.388(3) . no
C4 C19 3.243(4) . no
C5 C30 3.592(3) . no
C5 C19 3.460(4) . no
C6 C39 3.486(3) . no
C6 C30 3.150(3) . no
C6 N1 2.919(3) . no
C6 C19 3.537(4) . no
C9 C42 3.558(10) 3_556 no
C10 C41 3.567(8) 3_556 no
C11 C40 3.580(6) 3_556 no
C14 C26 3.574(5) 3_656 no
C16 C29 3.555(4) . no
C16 C2 3.388(3) . no
C17 C18 3.544(3) . no
C18 C22 3.588(5) 3_666 no
C18 C17 3.544(3) . no
C19 C6 3.537(4) . no
C19 C5 3.460(4) . no
C19 C4 3.243(4) . no
C20 C24 3.544(4) 3_666 no
C21 C24 3.438(5) 3_666 no
C22 C18 3.588(5) 3_666 no
C24 C20 3.544(4) 3_666 no
C24 C21 3.438(5) 3_666 no
C26 C14 3.574(5) 3_656 no
C28 N1 3.435(4) . no
C28 O1 3.352(4) . no
C29 C16 3.555(4) . no
C30 C6 3.150(3) . no
C30 C5 3.592(3) . no
C38 C1 3.249(3) . no
C38 O1 3.074(3) . no
C39 C6 3.486(3) . no
C40 C11 3.580(6) 3_556 no
C41 C10 3.567(8) 3_556 no
C42 C9 3.558(10) 3_556 no
C1 H28 2.6100 . no
C1 H19 2.7400 . no
C1 H6 3.0100 . no
C1 H38 2.6400 . no
C2 H16 2.8100 . no
C3 H28 3.0200 . no
C3 H31 2.6500 . no
C3 H6 2.8400 . no
C3 H16 2.5000 . no
C3 H19 3.0900 . no
C4 H40B 2.8000 . no
C5 H41A 2.9600 3_556 no
C5 H19 3.0600 . no
C5 H40B 3.0700 . no
C6 H19 2.8100 . no
C9 H42C 2.9700 3_556 no
C9 H37 2.9800 3_566 no
C9 H41A 3.0700 3_556 no
C10 H41A 2.8500 3_556 no
C11 H40A 2.8200 3_556 no
C11 H28 3.0700 4_555 no
C12 H41B 2.9200 . no
C13 H21 3.0900 2_646 no
C13 H41B 2.9600 . no
C15 H35 3.0000 4_655 no
C16 H3 2.6100 . no
C16 H42B 2.8800 . no
C17 H40B 2.9400 . no
C17 H42B 3.0600 . no
C19 H7 2.9800 3_566 no
C24 H16 2.9000 . no
C26 H14 3.0200 3_656 no
C27 H14 3.0300 3_656 no
C28 H3 2.8300 . no
C29 H16 2.7100 . no
C30 H6 2.5300 . no
C30 H9 2.9700 4_554 no
C31 H40B 3.0900 . no
C31 H9 3.0100 4_554 no
C31 H3 2.8200 . no
C32 H9 2.9700 4_554 no
C33 H26 2.8700 1_455 no
C33 H9 2.9000 4_554 no
C34 H9 2.9100 4_554 no
C38 H6 2.7700 . no
C39 H6 2.7600 . no
C39 H9 2.9600 4_554 no
H3 C16 2.6100 . no
H3 H31 2.2300 . no
H3 H16 2.1400 . no
H3 C31 2.8200 . no
H3 C28 2.8300 . no
H6 C3 2.8400 . no
H6 C1 3.0100 . no
H6 C39 2.7600 . no
H6 C30 2.5300 . no
H6 C38 2.7700 . no
H6 N1 2.2600 . no
H6 H19 2.4800 . no
H6 H38 2.5100 . no
H7 H19 2.3400 3_566 no
H7 C19 2.9800 3_566 no
H9 H11 2.4100 . no
H9 C30 2.9700 4_555 no
H9 C31 3.0100 4_555 no
H9 C39 2.9600 4_555 no
H9 C34 2.9100 4_555 no
H9 C32 2.9700 4_555 no
H9 C33 2.9000 4_555 no
H11 H9 2.4100 . no
H11 H13 2.4400 . no
H11 O1 2.7600 4_555 no
H13 H11 2.4400 . no
H13 H21 2.5500 2_646 no
H13 O1 2.8100 4_555 no
H14 C27 3.0300 3_656 no
H14 C26 3.0200 3_656 no
H14 H36 2.5400 4_655 no
H16 C2 2.8100 . no
H16 C3 2.5000 . no
H16 H3 2.1400 . no
H16 C29 2.7100 . no
H16 C24 2.9000 . no
H19 C5 3.0600 . no
H19 C3 3.0900 . no
H19 H7 2.3400 3_566 no
H19 C6 2.8100 . no
H19 H6 2.4800 . no
H19 C1 2.7400 . no
H21 C13 3.0900 2_656 no
H21 H13 2.5500 2_656 no
H22 H33 2.5300 4_655 no
H22 O1 2.7700 3_666 no
H26 C33 2.8700 1_655 no
H28 C1 2.6100 . no
H28 C3 3.0200 . no
H28 C11 3.0700 4_554 no
H31 H40B 2.4900 . no
H31 H3 2.2300 . no
H31 C3 2.6500 . no
H32 O1 2.7900 2_545 no
H33 H35 2.4700 . no
H33 H22 2.5300 4_454 no
H35 H33 2.4700 . no
H35 C15 3.0000 4_454 no
H36 H14 2.5400 4_454 no
H37 C9 2.9800 3_566 no
H38 O1 2.4100 . no
H38 N1 2.6600 . no
H38 C1 2.6400 . no
H38 H6 2.5100 . no
H40A H42C 2.1100 . no
H40A C11 2.8200 3_556 no
H40A H41B 2.1500 3_556 no
H40B C4 2.8000 . no
H40B C5 3.0700 . no
H40B C17 2.9400 . no
H40B C31 3.0900 . no
H40B H31 2.4900 . no
H40B H42B 2.1500 . no
H40B H41A 2.1100 3_556 no
H41A C5 2.9600 3_556 no
H41A C9 3.0700 3_556 no
H41A C10 2.8500 3_556 no
H41A H40B 2.1100 3_556 no
H41B C12 2.9200 . no
H41B C13 2.9600 . no
H41B H40A 2.1500 3_556 no
H42B C16 2.8800 . no
H42B C17 3.0600 . no
H42B H40B 2.1500 . no
H42C H40A 2.1100 . no
H42C C9 2.9700 3_556 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
C6 H6 N1 . 0.93 2.26 2.919(3) 128 yes
C38 H38 O1 . 0.93 2.41 3.074(3) 128 yes
C9 H9 Cg3 4_555 0.93 2.60 3.471(3) 156 yes
C40 H40B Cg1 1_555 0.97 2.82 3.572(6) 135 yes
C41 H41A Cg2 3_556 0.97 2.85 3.728(7) 150 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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C24 O2 C23 C18 . . . 13.2(4) no
C24 O2 C23 C22 . . . -166.5(3) no
C23 O2 C24 C25 . . . 166.1(3) no
C23 O2 C24 C29 . . . -13.7(5) no
C30 N1 C1 O1 . . . 14.4(4) no
C3 N1 C1 C2 . . . -1.87(17) no
C3 N1 C1 O1 . . . 174.3(3) no
C30 N1 C3 C2 . . . 164.1(2) no
C1 N1 C3 C4 . . . 125.6(2) no
C30 N1 C3 C4 . . . -72.1(3) no
C1 N1 C3 C2 . . . 1.79(17) no
C30 N1 C1 C2 . . . -161.8(2) no
C1 N1 C30 C39 . . . -48.7(3) no
C1 N1 C30 C31 . . . 134.7(3) no
C3 N1 C30 C39 . . . 156.6(2) no
C3 N1 C30 C31 . . . -20.1(3) no
N1 C1 C2 C29 . . . 115.22(19) no
N1 C1 C2 C3 . . . 1.72(16) no
N1 C1 C2 C18 . . . -115.2(2) no
O1 C1 C2 C18 . . . 68.8(3) no
O1 C1 C2 C29 . . . -60.8(3) no
O1 C1 C2 C3 . . . -174.3(3) no
C1 C2 C18 C23 . . . -144.4(2) no
C1 C2 C29 C28 . . . -33.8(3) no
C1 C2 C3 C4 . . . -125.4(2) no
C1 C2 C3 N1 . . . -1.60(15) no
C18 C2 C3 N1 . . . 115.6(2) no
C3 C2 C29 C24 . . . -120.1(3) no
C3 C2 C29 C28 . . . 59.4(3) no
C1 C2 C29 C24 . . . 146.7(2) no
C29 C2 C3 C4 . . . 124.1(2) no
C1 C2 C18 C19 . . . 36.3(3) no
C18 C2 C3 C4 . . . -8.2(3) no
C18 C2 C29 C24 . . . 14.5(3) no
C18 C2 C29 C28 . . . -166.1(2) no
C29 C2 C18 C23 . . . -15.2(3) no
C29 C2 C3 N1 . . . -112.1(2) no
C29 C2 C18 C19 . . . 165.6(2) no
C3 C2 C18 C23 . . . 118.2(3) no
C3 C2 C18 C19 . . . -61.1(3) no
C2 C3 C4 C17 . . . -81.8(2) no
N1 C3 C4 C5 . . . -5.6(3) no
N1 C3 C4 C17 . . . 172.24(19) no
C2 C3 C4 C5 . . . 100.3(3) no
C3 C4 C17 C16 . . . 6.3(3) no
C17 C4 C5 C10 . . . -5.5(3) no
C3 C4 C17 C12 . . . -174.3(2) no
C3 C4 C5 C6 . . . -7.7(4) no
C5 C4 C17 C12 . . . 3.7(3) no
C17 C4 C5 C6 . . . 174.5(2) no
C5 C4 C17 C16 . . . -175.7(2) no
C3 C4 C5 C10 . . . 172.3(2) no
C6 C5 C10 C9 . . . 3.5(3) no
C6 C5 C10 C11 . . . -177.1(2) no
C4 C5 C10 C11 . . . 2.9(3) no
C4 C5 C6 C7 . . . 176.8(2) no
C10 C5 C6 C7 . . . -3.2(4) no
C4 C5 C10 C9 . . . -176.5(2) no
C5 C6 C7 C8 . . . 0.8(4) no
C6 C7 C8 C9 . . . 1.4(4) no
C7 C8 C9 C10 . . . -1.0(4) no
C8 C9 C10 C5 . . . -1.5(4) no
C8 C9 C10 C11 . . . 179.0(3) no
C5 C10 C11 C12 . . . 1.6(4) no
C9 C10 C11 C12 . . . -178.9(2) no
C10 C11 C12 C13 . . . 177.8(2) no
C10 C11 C12 C17 . . . -3.4(4) no
C13 C12 C17 C4 . . . 179.5(2) no
C13 C12 C17 C16 . . . -1.0(3) no
C11 C12 C13 C14 . . . 179.1(3) no
C11 C12 C17 C16 . . . -179.8(2) no
C17 C12 C13 C14 . . . 0.3(4) no
C11 C12 C17 C4 . . . 0.7(3) no
C12 C13 C14 C15 . . . 0.6(4) no
C13 C14 C15 C16 . . . -0.7(4) no
C14 C15 C16 C17 . . . -0.1(4) no
C15 C16 C17 C4 . . . -179.6(2) no
C15 C16 C17 C12 . . . 0.9(4) no
C2 C18 C23 O2 . . . 2.0(4) no
C23 C18 C19 C20 . . . -1.5(4) no
C2 C18 C23 C22 . . . -178.3(3) no
C19 C18 C23 O2 . . . -178.8(3) no
C19 C18 C23 C22 . . . 1.0(4) no
C2 C18 C19 C20 . . . 177.8(3) no
C18 C19 C20 C21 . . . 0.8(5) no
C19 C20 C21 C22 . . . 0.4(5) no
C20 C21 C22 C23 . . . -0.9(6) no
C21 C22 C23 C18 . . . 0.2(5) no
C21 C22 C23 O2 . . . 179.9(3) no
C29 C24 C25 C26 . . . 0.0(6) no
O2 C24 C29 C2 . . . -0.8(4) no
O2 C24 C29 C28 . . . 179.7(3) no
O2 C24 C25 C26 . . . -179.8(4) no
C25 C24 C29 C2 . . . 179.4(3) no
C25 C24 C29 C28 . . . -0.1(5) no
C24 C25 C26 C27 . . . 0.8(8) no
C25 C26 C27 C28 . . . -1.3(7) no
C26 C27 C28 C29 . . . 1.2(6) no
C27 C28 C29 C2 . . . -180.0(3) no
C27 C28 C29 C24 . . . -0.5(5) no
N1 C30 C31 C32 . . . 179.8(2) no
C39 C30 C31 C32 . . . 3.2(4) no
N1 C30 C39 C34 . . . -179.5(2) no
N1 C30 C39 C38 . . . -2.5(3) no
C31 C30 C39 C34 . . . -2.9(3) no
C31 C30 C39 C38 . . . 174.1(2) no
C30 C31 C32 C33 . . . -0.6(4) no
C31 C32 C33 C34 . . . -2.1(5) no
C32 C33 C34 C35 . . . -176.8(3) no
C32 C33 C34 C39 . . . 2.3(4) no
C33 C34 C35 C36 . . . 177.3(3) no
C39 C34 C35 C36 . . . -1.8(4) no
C33 C34 C39 C30 . . . 0.2(3) no
C33 C34 C39 C38 . . . -177.0(2) no
C35 C34 C39 C30 . . . 179.3(2) no
C35 C34 C39 C38 . . . 2.1(4) no
C34 C35 C36 C37 . . . 0.3(5) no
C35 C36 C37 C38 . . . 1.0(5) no
C36 C37 C38 C39 . . . -0.6(4) no
C37 C38 C39 C30 . . . -177.9(3) no
C37 C38 C39 C34 . . . -1.0(4) no
C40 C40 C41 C42 3_556 . . 178.2(6) no
C41 C40 C40 C41 . 3_556 3_556 180.0(5) no
