#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/24/2222478.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_2222478
loop_
_publ_author_name
'Baktır, Zeliha'
'Akkurt, Mehmet'
'Jarrahpour, Aliasghar'
'Ebrahimi, Edris'
'Büyükgüngör, Orhan'
_publ_section_title
;
 4-(9-Anthryl)-1-(2,4-dimethoxyphenyl)spiro[azetidine-3,9'-xanthen]-2-one
;
_journal_coeditor_code           TK2470
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1623
_journal_page_last               o1624
_journal_paper_doi               10.1107/S1600536809022739
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C37 H27 N O4'
_chemical_formula_moiety         'C37 H27 N O4'
_chemical_formula_sum            'C37 H27 N O4'
_chemical_formula_weight         549.60
_chemical_name_systematic
;
4-(9-Anthryl)-1-(2,4-dimethoxyphenyl)spiro[azetidine-3,9'-xanthen]-2-one
;
_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                92.434(5)
_cell_angle_beta                 109.236(4)
_cell_angle_gamma                91.357(4)
_cell_formula_units_Z            4
_cell_length_a                   12.3164(6)
_cell_length_b                   13.1277(7)
_cell_length_c                   18.4838(11)
_cell_measurement_reflns_used    23132
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.2
_cell_volume                     2816.9(3)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.100
_diffrn_reflns_av_sigmaI/netI    0.105
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30264
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0068(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   0.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11851
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.117
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                6076
_reflns_number_total             11851
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2470.cif
_cod_data_source_block           I
_cod_database_code               2222478
_cod_database_fobs_code          2222478
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.8942(2) 0.88820(16) 0.18847(11) 0.0895(9) Uani . . 1.000
O O2 0.63763(13) 0.56579(13) 0.09096(9) 0.0674(6) Uani . . 1.000
O O3 0.90833(14) 0.56385(14) -0.05719(9) 0.0725(7) Uani . . 1.000
O O4 0.69478(19) 0.27229(16) -0.19830(10) 0.0908(8) Uani . . 1.000
N N1 0.75037(15) 0.59802(14) 0.01293(9) 0.0524(6) Uani . . 1.000
C C1 0.72308(18) 0.78066(18) -0.09183(11) 0.0592(9) Uani . . 1.000
C C2 0.6123(2) 0.7298(2) -0.10711(14) 0.0720(10) Uani . . 1.000
C C3 0.5219(3) 0.7432(3) -0.17004(16) 0.0879(13) Uani . . 1.000
C C4 0.5295(3) 0.8129(3) -0.22451(17) 0.1029(15) Uani . . 1.000
C C5 0.6301(4) 0.8638(3) -0.21355(16) 0.0961(13) Uani . . 1.000
C C6 0.7287(3) 0.8506(2) -0.14902(13) 0.0708(10) Uani . . 1.000
C C7 0.8339(3) 0.9000(2) -0.14035(15) 0.0786(13) Uani . . 1.000
C C8 0.9320(3) 0.88555(19) -0.07957(15) 0.0690(10) Uani . . 1.000
C C9 1.0389(3) 0.9364(2) -0.07369(19) 0.0840(13) Uani . . 1.000
C C10 1.1332(3) 0.9231(2) -0.0159(2) 0.0913(15) Uani . . 1.000
C C11 1.1318(3) 0.8585(2) 0.04329(18) 0.0878(12) Uani . . 1.000
C C12 1.0308(2) 0.8090(2) 0.04008(16) 0.0707(10) Uani . . 1.000
C C13 0.9280(2) 0.81834(17) -0.02127(13) 0.0570(8) Uani . . 1.000
C C14 0.82102(17) 0.76592(17) -0.02899(11) 0.0541(8) Uani . . 1.000
C C15 0.82820(19) 0.69059(16) 0.03212(11) 0.0501(7) Uani . . 1.000
C C16 0.78066(19) 0.71268(18) 0.10240(12) 0.0545(8) Uani . . 1.000
C C17 0.7174(2) 0.8073(2) 0.10394(13) 0.0634(10) Uani . . 1.000
C C18 0.5995(3) 0.8159(2) 0.06731(16) 0.0796(11) Uani . . 1.000
C C19 0.5477(3) 0.9063(3) 0.0717(2) 0.1015(16) Uani . . 1.000
C C20 0.6127(5) 0.9907(3) 0.1132(2) 0.1125(18) Uani . . 1.000
C C21 0.7290(4) 0.9829(3) 0.1509(2) 0.1018(16) Uani . . 1.000
C C22 0.7789(3) 0.8925(2) 0.14681(16) 0.0741(11) Uani . . 1.000
C C23 0.9323(2) 0.7946(2) 0.21506(15) 0.0747(11) Uani . . 1.000
C C24 1.0304(3) 0.7936(3) 0.27988(18) 0.1009(15) Uani . . 1.000
C C25 1.0689(3) 0.7023(4) 0.30934(18) 0.1086(18) Uani . . 1.000
C C26 1.0104(3) 0.6127(3) 0.27628(16) 0.0884(13) Uani . . 1.000
C C27 0.9147(2) 0.6136(2) 0.21140(13) 0.0677(10) Uani . . 1.000
C C28 0.8755(2) 0.7047(2) 0.17832(12) 0.0599(8) Uani . . 1.000
C C29 0.70803(19) 0.61445(18) 0.07177(12) 0.0532(8) Uani . . 1.000
C C30 0.73190(18) 0.51789(17) -0.04314(11) 0.0524(7) Uani . . 1.000
C C31 0.81466(19) 0.49726(18) -0.07871(12) 0.0548(8) Uani . . 1.000
C C32 0.7981(2) 0.4166(2) -0.13046(13) 0.0648(9) Uani . . 1.000
C C33 0.7004(2) 0.3525(2) -0.14772(12) 0.0682(9) Uani . . 1.000
C C34 0.6163(2) 0.3748(2) -0.11564(13) 0.0689(9) Uani . . 1.000
C C35 0.6335(2) 0.4558(2) -0.06368(12) 0.0637(9) Uani . . 1.000
C C36 0.9813(2) 0.5661(3) -0.10290(16) 0.0895(13) Uani . . 1.000
C C37 0.5967(3) 0.2041(3) -0.2176(2) 0.1199(16) Uani . . 1.000
O O1' 0.44211(14) 0.09851(14) 0.62126(8) 0.0719(6) Uani . . 1.000
O O2' 0.18500(15) 0.04284(14) 0.34188(10) 0.0729(6) Uani . . 1.000
O O3' -0.01023(14) 0.31985(15) 0.43808(9) 0.0769(7) Uani . . 1.000
O O4' -0.24931(16) 0.34781(16) 0.17933(11) 0.0885(8) Uani . . 1.000
N N1' 0.13169(15) 0.19227(14) 0.39409(10) 0.0520(6) Uani . . 1.000
C C1' 0.28673(18) 0.39075(16) 0.43460(11) 0.0508(7) Uani . . 1.000
C C2' 0.2675(2) 0.3577(2) 0.35600(12) 0.0635(9) Uani . . 1.000
C C3' 0.2940(2) 0.4195(2) 0.30641(14) 0.0765(10) Uani . . 1.000
C C4' 0.3409(2) 0.5182(3) 0.32963(18) 0.0871(12) Uani . . 1.000
C C5' 0.3623(2) 0.5540(2) 0.40215(17) 0.0777(11) Uani . . 1.000
C C6' 0.3372(2) 0.49171(18) 0.45703(14) 0.0600(8) Uani . . 1.000
C C7' 0.3643(2) 0.52860(19) 0.53249(15) 0.0689(10) Uani . . 1.000
C C8' 0.3451(2) 0.47047(19) 0.58850(13) 0.0599(8) Uani . . 1.000
C C9' 0.3769(2) 0.5086(2) 0.66671(15) 0.0788(11) Uani . . 1.000
C C10' 0.3577(3) 0.4526(3) 0.72053(16) 0.0867(11) Uani . . 1.000
C C11' 0.3086(2) 0.3547(3) 0.70069(14) 0.0799(11) Uani . . 1.000
C C12' 0.2770(2) 0.3136(2) 0.62795(12) 0.0648(9) Uani . . 1.000
C C13' 0.29286(18) 0.37098(17) 0.56685(12) 0.0512(8) Uani . . 1.000
C C14' 0.26145(17) 0.33231(16) 0.48937(11) 0.0471(7) Uani . . 1.000
C C15' 0.20202(17) 0.22763(17) 0.47349(11) 0.0487(7) Uani . . 1.000
C C16' 0.27389(18) 0.12751(16) 0.47554(11) 0.0494(7) Uani . . 1.000
C C17' 0.40112(18) 0.14129(16) 0.48928(12) 0.0494(7) Uani . . 1.000
C C18' 0.4458(2) 0.16801(19) 0.43213(13) 0.0627(9) Uani . . 1.000
C C19' 0.5634(2) 0.1823(2) 0.44889(17) 0.0704(10) Uani . . 1.000
C C20' 0.6365(2) 0.1699(2) 0.52095(17) 0.0746(10) Uani . . 1.000
C C21' 0.5956(2) 0.1404(2) 0.57790(15) 0.0713(10) Uani . . 1.000
C C22' 0.47776(19) 0.12735(18) 0.56074(13) 0.0560(8) Uani . . 1.000
C C23' 0.3361(2) 0.04727(18) 0.60154(13) 0.0579(8) Uani . . 1.000
C C24' 0.3182(2) -0.0088(2) 0.65867(15) 0.0750(10) Uani . . 1.000
C C25' 0.2170(3) -0.0663(2) 0.64169(19) 0.0885(12) Uani . . 1.000
C C26' 0.1382(3) -0.0691(2) 0.56960(19) 0.0885(12) Uani . . 1.000
C C27' 0.1551(2) -0.0086(2) 0.51410(16) 0.0751(10) Uani . . 1.000
C C28' 0.25504(19) 0.05271(17) 0.53059(13) 0.0550(8) Uani . . 1.000
C C29' 0.19331(19) 0.10879(18) 0.39218(13) 0.0541(8) Uani . . 1.000
C C30' 0.03498(18) 0.23067(17) 0.34005(12) 0.0511(7) Uani . . 1.000
C C31' -0.0381(2) 0.29768(18) 0.36066(13) 0.0569(8) Uani . . 1.000
C C32' -0.1302(2) 0.3351(2) 0.30565(14) 0.0655(9) Uani . . 1.000
C C33' -0.1550(2) 0.30523(19) 0.22879(14) 0.0617(8) Uani . . 1.000
C C34' -0.0870(2) 0.2385(2) 0.20754(13) 0.0656(9) Uani . . 1.000
C C35' 0.0076(2) 0.2021(2) 0.26307(13) 0.0627(9) Uani . . 1.000
C C36' -0.0904(3) 0.3752(4) 0.46276(19) 0.1243(18) Uani . . 1.000
C C37' -0.2853(2) 0.3143(3) 0.10074(15) 0.0922(13) Uani . . 1.000
H H2 0.60300 0.68540 -0.07150 0.0860 Uiso calc R 1.000
H H3 0.45330 0.70620 -0.17790 0.1050 Uiso calc R 1.000
H H4 0.46580 0.82340 -0.26730 0.1240 Uiso calc R 1.000
H H5 0.63500 0.90930 -0.24970 0.1150 Uiso calc R 1.000
H H7 0.83800 0.94470 -0.17720 0.0940 Uiso calc R 1.000
H H9 1.04160 0.97970 -0.11160 0.1010 Uiso calc R 1.000
H H10 1.20170 0.95660 -0.01390 0.1100 Uiso calc R 1.000
H H11 1.19890 0.84980 0.08400 0.1050 Uiso calc R 1.000
H H12 1.03040 0.76800 0.07980 0.0850 Uiso calc R 1.000
H H15 0.90780 0.66930 0.05290 0.0600 Uiso calc R 1.000
H H18 0.55550 0.75980 0.03960 0.0960 Uiso calc R 1.000
H H19 0.46910 0.91120 0.04690 0.1220 Uiso calc R 1.000
H H20 0.57780 1.05220 0.11550 0.1350 Uiso calc R 1.000
H H21 0.77280 1.03890 0.17880 0.1220 Uiso calc R 1.000
H H24 1.06930 0.85430 0.30280 0.1210 Uiso calc R 1.000
H H25 1.13500 0.70090 0.35200 0.1300 Uiso calc R 1.000
H H26 1.03550 0.55110 0.29780 0.1060 Uiso calc R 1.000
H H27 0.87580 0.55240 0.18950 0.0810 Uiso calc R 1.000
H H32 0.85240 0.40420 -0.15440 0.0780 Uiso calc R 1.000
H H34 0.54840 0.33500 -0.12940 0.0830 Uiso calc R 1.000
H H35 0.57730 0.46940 -0.04150 0.0760 Uiso calc R 1.000
H H36A 1.02030 0.50300 -0.09940 0.1340 Uiso calc R 1.000
H H36B 1.03700 0.62180 -0.08470 0.1340 Uiso calc R 1.000
H H36C 0.93600 0.57480 -0.15540 0.1340 Uiso calc R 1.000
H H37A 0.58720 0.18070 -0.17150 0.1800 Uiso calc R 1.000
H H37B 0.60740 0.14680 -0.24820 0.1800 Uiso calc R 1.000
H H37C 0.52950 0.23880 -0.24600 0.1800 Uiso calc R 1.000
H H2' 0.23610 0.29250 0.33860 0.0760 Uiso calc R 1.000
H H3' 0.28070 0.39540 0.25600 0.0920 Uiso calc R 1.000
H H4' 0.35730 0.55940 0.29450 0.1050 Uiso calc R 1.000
H H5' 0.39370 0.61980 0.41710 0.0930 Uiso calc R 1.000
H H7' 0.39640 0.59440 0.54610 0.0830 Uiso calc R 1.000
H H9' 0.41140 0.57350 0.68040 0.0950 Uiso calc R 1.000
H H10' 0.37710 0.47900 0.77080 0.1040 Uiso calc R 1.000
H H11' 0.29700 0.31590 0.73870 0.0960 Uiso calc R 1.000
H H12' 0.24470 0.24770 0.61710 0.0780 Uiso calc R 1.000
H H15' 0.15560 0.22010 0.50710 0.0580 Uiso calc R 1.000
H H18' 0.39630 0.17630 0.38260 0.0750 Uiso calc R 1.000
H H19' 0.59250 0.20040 0.41060 0.0840 Uiso calc R 1.000
H H20' 0.71520 0.18150 0.53180 0.0900 Uiso calc R 1.000
H H21' 0.64580 0.12950 0.62670 0.0860 Uiso calc R 1.000
H H24' 0.37310 -0.00760 0.70730 0.0900 Uiso calc R 1.000
H H25' 0.20240 -0.10320 0.67950 0.1060 Uiso calc R 1.000
H H26' 0.07260 -0.11180 0.55760 0.1060 Uiso calc R 1.000
H H27' 0.09940 -0.00910 0.46570 0.0900 Uiso calc R 1.000
H H32' -0.17680 0.38100 0.31990 0.0790 Uiso calc R 1.000
H H34' -0.10370 0.21740 0.15620 0.0790 Uiso calc R 1.000
H H35' 0.05430 0.15690 0.24810 0.0750 Uiso calc R 1.000
H H36D -0.09370 0.44320 0.44510 0.1870 Uiso calc R 1.000
H H36E -0.06660 0.37820 0.51780 0.1870 Uiso calc R 1.000
H H36F -0.16510 0.34170 0.44210 0.1870 Uiso calc R 1.000
H H37D -0.22620 0.33160 0.07960 0.1380 Uiso calc R 1.000
H H37E -0.35470 0.34700 0.07340 0.1380 Uiso calc R 1.000
H H37F -0.29930 0.24170 0.09610 0.1380 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
0 0 1 0.1340
1 -5 1 0.2330
-1 0 -1 0.1640
5 0 3 0.1670
1 -1 -7 0.1690
-1 0 5 0.1220
-1 -1 -1 0.2130
5 3 -2 0.0820
2 3 2 0.1110
0 0 -1 0.1510
1 2 -2 0.0920
-1 -2 7 0.1630
0 3 -4 0.1050
1 9 4 0.1140
-3 6 1 0.1550
-2 3 -6 0.1390
3 -4 5 0.2410
4 -2 -5 0.2030
-6 -2 -5 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_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 O1 C23 . . . 116.5(2) no
C31 O3 C36 . . . 118.9(2) no
C33 O4 C37 . . . 117.5(2) no
C22' O1' C23' . . . 116.38(17) no
C31' O3' C36' . . . 117.2(2) no
C33' O4' C37' . . . 118.3(2) no
C15 N1 C30 . . . 132.54(18) no
C15 N1 C29 . . . 95.21(16) no
C29 N1 C30 . . . 132.2(2) no
C15' N1' C29' . . . 95.05(17) no
C15' N1' C30' . . . 132.80(18) no
C29' N1' C30' . . . 132.15(19) no
C2 C1 C14 . . . 125.5(2) no
C2 C1 C6 . . . 114.6(2) no
C6 C1 C14 . . . 120.0(2) no
C1 C2 C3 . . . 123.3(3) no
C2 C3 C4 . . . 120.8(3) no
C3 C4 C5 . . . 119.0(3) no
C4 C5 C6 . . . 122.3(3) no
C5 C6 C7 . . . 121.7(3) no
C1 C6 C5 . . . 119.9(3) no
C1 C6 C7 . . . 118.4(2) no
C6 C7 C8 . . . 122.8(3) no
C9 C8 C13 . . . 119.2(3) no
C7 C8 C9 . . . 120.9(3) no
C7 C8 C13 . . . 119.9(3) no
C8 C9 C10 . . . 121.4(3) no
C9 C10 C11 . . . 120.8(3) no
C10 C11 C12 . . . 119.5(3) no
C11 C12 C13 . . . 122.1(3) no
C12 C13 C14 . . . 124.6(2) no
C8 C13 C14 . . . 118.5(2) no
C8 C13 C12 . . . 116.9(2) no
C1 C14 C13 . . . 120.5(2) no
C1 C14 C15 . . . 125.0(2) no
C13 C14 C15 . . . 114.34(18) no
N1 C15 C14 . . . 119.47(17) no
N1 C15 C16 . . . 86.38(16) no
C14 C15 C16 . . . 123.19(18) no
C15 C16 C28 . . . 110.67(19) no
C15 C16 C17 . . . 118.62(18) no
C15 C16 C29 . . . 84.27(16) no
C17 C16 C28 . . . 109.82(19) no
C17 C16 C29 . . . 116.8(2) no
C28 C16 C29 . . . 114.7(2) no
C16 C17 C22 . . . 118.0(2) no
C18 C17 C22 . . . 117.5(3) no
C16 C17 C18 . . . 124.4(2) no
C17 C18 C19 . . . 120.7(3) no
C18 C19 C20 . . . 120.1(4) no
C19 C20 C21 . . . 119.9(4) no
C20 C21 C22 . . . 119.4(4) no
O1 C22 C17 . . . 121.0(3) no
O1 C22 C21 . . . 116.6(3) no
C17 C22 C21 . . . 122.4(3) no
O1 C23 C28 . . . 121.2(2) no
O1 C23 C24 . . . 117.6(3) no
C24 C23 C28 . . . 121.3(3) no
C23 C24 C25 . . . 119.3(3) no
C24 C25 C26 . . . 120.4(3) no
C25 C26 C27 . . . 120.3(3) no
C26 C27 C28 . . . 120.9(3) no
C23 C28 C27 . . . 117.7(2) no
C16 C28 C27 . . . 124.8(2) no
C16 C28 C23 . . . 117.4(2) no
N1 C29 C16 . . . 94.15(18) no
O2 C29 N1 . . . 131.3(2) no
O2 C29 C16 . . . 134.6(2) no
C31 C30 C35 . . . 118.1(2) no
N1 C30 C31 . . . 120.9(2) no
N1 C30 C35 . . . 121.0(2) no
O3 C31 C30 . . . 114.82(19) no
O3 C31 C32 . . . 124.8(2) no
C30 C31 C32 . . . 120.3(2) no
C31 C32 C33 . . . 120.4(2) no
C32 C33 C34 . . . 119.6(2) no
O4 C33 C34 . . . 125.1(2) no
O4 C33 C32 . . . 115.3(2) no
C33 C34 C35 . . . 119.6(2) no
C30 C35 C34 . . . 121.8(2) no
C3 C2 H2 . . . 118.00 no
C1 C2 H2 . . . 118.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C3 C4 H4 . . . 120.00 no
C5 C4 H4 . . . 121.00 no
C6 C5 H5 . . . 119.00 no
C4 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
C11 C10 H10 . . . 120.00 no
C9 C10 H10 . . . 120.00 no
C10 C11 H11 . . . 120.00 no
C12 C11 H11 . . . 120.00 no
C11 C12 H12 . . . 119.00 no
C13 C12 H12 . . . 119.00 no
C14 C15 H15 . . . 109.00 no
N1 C15 H15 . . . 109.00 no
C16 C15 H15 . . . 109.00 no
C19 C18 H18 . . . 120.00 no
C17 C18 H18 . . . 120.00 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
C22 C21 H21 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C26 C27 H27 . . . 120.00 no
C28 C27 H27 . . . 120.00 no
C33 C32 H32 . . . 120.00 no
C31 C32 H32 . . . 120.00 no
C33 C34 H34 . . . 120.00 no
C35 C34 H34 . . . 120.00 no
C30 C35 H35 . . . 119.00 no
C34 C35 H35 . . . 119.00 no
H36A C36 H36B . . . 109.00 no
H36A C36 H36C . . . 109.00 no
O3 C36 H36A . . . 109.00 no
O3 C36 H36B . . . 109.00 no
O3 C36 H36C . . . 110.00 no
H36B C36 H36C . . . 110.00 no
H37B C37 H37C . . . 110.00 no
O4 C37 H37A . . . 109.00 no
O4 C37 H37B . . . 109.00 no
O4 C37 H37C . . . 109.00 no
H37A C37 H37B . . . 109.00 no
H37A C37 H37C . . . 109.00 no
C2' C1' C6' . . . 115.6(2) no
C2' C1' C14' . . . 125.4(2) no
C6' C1' C14' . . . 119.02(19) no
C1' C2' C3' . . . 121.7(2) no
C2' C3' C4' . . . 121.4(2) no
C3' C4' C5' . . . 120.4(3) no
C4' C5' C6' . . . 120.6(3) no
C1' C6' C5' . . . 120.4(2) no
C1' C6' C7' . . . 119.9(2) no
C5' C6' C7' . . . 119.7(2) no
C6' C7' C8' . . . 122.1(2) no
C7' C8' C9' . . . 121.4(2) no
C7' C8' C13' . . . 118.7(2) no
C9' C8' C13' . . . 120.0(2) no
C8' C9' C10' . . . 121.3(3) no
C9' C10' C11' . . . 119.6(3) no
C10' C11' C12' . . . 122.3(3) no
C11' C12' C13' . . . 120.9(3) no
C8' C13' C12' . . . 116.0(2) no
C8' C13' C14' . . . 120.4(2) no
C12' C13' C14' . . . 123.6(2) no
C1' C14' C13' . . . 119.83(19) no
C1' C14' C15' . . . 125.23(18) no
C13' C14' C15' . . . 114.95(18) no
N1' C15' C14' . . . 120.43(17) no
N1' C15' C16' . . . 86.90(15) no
C14' C15' C16' . . . 120.73(18) no
C15' C16' C17' . . . 117.84(18) no
C15' C16' C28' . . . 111.94(18) no
C15' C16' C29' . . . 83.84(15) no
C17' C16' C28' . . . 109.19(18) no
C17' C16' C29' . . . 117.87(18) no
C28' C16' C29' . . . 114.37(19) no
C16' C17' C18' . . . 123.00(19) no
C16' C17' C22' . . . 119.4(2) no
C18' C17' C22' . . . 117.6(2) no
C17' C18' C19' . . . 120.3(2) no
C18' C19' C20' . . . 120.4(3) no
C19' C20' C21' . . . 120.8(3) no
C20' C21' C22' . . . 118.3(2) no
O1' C22' C17' . . . 122.0(2) no
O1' C22' C21' . . . 115.3(2) no
C17' C22' C21' . . . 122.6(2) no
O1' C23' C24' . . . 115.3(2) no
O1' C23' C28' . . . 121.9(2) no
C24' C23' C28' . . . 122.8(2) no
C23' C24' C25' . . . 118.4(3) no
C24' C25' C26' . . . 120.2(3) no
C25' C26' C27' . . . 120.5(3) no
C26' C27' C28' . . . 120.3(3) no
C16' C28' C23' . . . 119.5(2) no
C16' C28' C27' . . . 122.9(2) no
C23' C28' C27' . . . 117.5(2) no
O2' C29' N1' . . . 131.9(2) no
O2' C29' C16' . . . 134.0(2) no
N1' C29' C16' . . . 94.11(17) no
N1' C30' C31' . . . 122.48(19) no
N1' C30' C35' . . . 120.2(2) no
C31' C30' C35' . . . 117.3(2) no
O3' C31' C30' . . . 115.0(2) no
O3' C31' C32' . . . 124.5(2) no
C30' C31' C32' . . . 120.4(2) no
C31' C32' C33' . . . 120.8(2) no
O4' C33' C32' . . . 115.3(2) no
O4' C33' C34' . . . 124.8(2) no
C32' C33' C34' . . . 119.9(2) no
C33' C34' C35' . . . 119.4(2) no
C30' C35' C34' . . . 122.2(2) 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' . . . 120.00 no
C6' C5' H5' . . . 120.00 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' . . . 120.00 no
C13' C12' H12' . . . 120.00 no
N1' C15' H15' . . . 109.00 no
C14' C15' H15' . . . 109.00 no
C16' C15' H15' . . . 109.00 no
C17' C18' H18' . . . 120.00 no
C19' C18' H18' . . . 120.00 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' . . . 121.00 no
C22' C21' H21' . . . 121.00 no
C23' C24' H24' . . . 121.00 no
C25' C24' H24' . . . 121.00 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' . . . 120.00 no
C28' C27' H27' . . . 120.00 no
C31' C32' H32' . . . 120.00 no
C33' C32' H32' . . . 120.00 no
C33' C34' H34' . . . 120.00 no
C35' C34' H34' . . . 120.00 no
C30' C35' H35' . . . 119.00 no
C34' C35' H35' . . . 119.00 no
O3' C36' H36D . . . 109.00 no
O3' C36' H36E . . . 109.00 no
O3' C36' H36F . . . 110.00 no
H36D C36' H36E . . . 109.00 no
H36D C36' H36F . . . 109.00 no
H36E C36' H36F . . . 109.00 no
O4' C37' H37D . . . 109.00 no
O4' C37' H37E . . . 109.00 no
O4' C37' H37F . . . 109.00 no
H37D C37' H37E . . . 109.00 no
H37D C37' H37F . . . 110.00 no
H37E C37' H37F . . . 110.00 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 . . 1.378(4) no
O1 C23 . . 1.378(3) no
O2 C29 . . 1.217(3) no
O3 C31 . . 1.369(3) no
O3 C36 . . 1.423(3) no
O4 C33 . . 1.363(3) no
O4 C37 . . 1.423(5) no
O1' C23' . . 1.384(3) no
O1' C22' . . 1.393(3) no
O2' C29' . . 1.220(3) no
O3' C31' . . 1.374(3) no
O3' C36' . . 1.419(5) no
O4' C33' . . 1.368(3) no
O4' C37' . . 1.419(3) no
N1 C15 . . 1.485(3) no
N1 C29 . . 1.364(3) no
N1 C30 . . 1.405(3) no
N1' C15' . . 1.485(3) no
N1' C29' . . 1.354(3) no
N1' C30' . . 1.399(3) no
C1 C2 . . 1.440(3) no
C1 C6 . . 1.447(3) no
C1 C14 . . 1.396(3) no
C2 C3 . . 1.341(4) no
C3 C4 . . 1.413(5) no
C4 C5 . . 1.344(6) no
C5 C6 . . 1.414(5) no
C6 C7 . . 1.393(5) no
C7 C8 . . 1.376(4) no
C8 C9 . . 1.431(5) no
C8 C13 . . 1.434(4) no
C9 C10 . . 1.315(5) no
C10 C11 . . 1.417(4) no
C11 C12 . . 1.372(4) no
C12 C13 . . 1.406(4) no
C13 C14 . . 1.434(3) no
C14 C15 . . 1.515(3) no
C15 C16 . . 1.610(3) no
C16 C17 . . 1.486(4) no
C16 C28 . . 1.511(3) no
C16 C29 . . 1.528(3) no
C17 C22 . . 1.394(4) no
C17 C18 . . 1.395(4) no
C18 C19 . . 1.373(5) no
C19 C20 . . 1.392(6) no
C20 C21 . . 1.380(7) no
C21 C22 . . 1.360(5) no
C23 C28 . . 1.387(4) no
C23 C24 . . 1.394(4) no
C24 C25 . . 1.368(6) no
C25 C26 . . 1.373(6) no
C26 C27 . . 1.378(4) no
C27 C28 . . 1.390(4) no
C30 C31 . . 1.409(3) no
C30 C35 . . 1.379(3) no
C31 C32 . . 1.361(3) no
C32 C33 . . 1.391(4) no
C33 C34 . . 1.384(4) no
C34 C35 . . 1.366(3) 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
C32 H32 . . 0.9300 no
C34 H34 . . 0.9300 no
C35 H35 . . 0.9300 no
C36 H36C . . 0.9600 no
C36 H36B . . 0.9600 no
C36 H36A . . 0.9600 no
C37 H37A . . 0.9600 no
C37 H37B . . 0.9600 no
C37 H37C . . 0.9600 no
C1' C2' . . 1.439(3) no
C1' C6' . . 1.435(3) no
C1' C14' . . 1.405(3) no
C2' C3' . . 1.361(4) no
C3' C4' . . 1.397(5) no
C4' C5' . . 1.340(4) no
C5' C6' . . 1.435(4) no
C6' C7' . . 1.386(4) no
C7' C8' . . 1.389(4) no
C8' C9' . . 1.432(3) no
C8' C13' . . 1.423(3) no
C9' C10' . . 1.340(4) no
C10' C11' . . 1.389(5) no
C11' C12' . . 1.354(3) no
C12' C13' . . 1.446(3) no
C13' C14' . . 1.422(3) no
C14' C15' . . 1.512(3) no
C15' C16' . . 1.597(3) no
C16' C17' . . 1.508(3) no
C16' C28' . . 1.511(3) no
C16' C29' . . 1.539(3) no
C17' C18' . . 1.395(3) no
C17' C22' . . 1.370(3) no
C18' C19' . . 1.384(4) no
C19' C20' . . 1.359(4) no
C20' C21' . . 1.374(4) no
C21' C22' . . 1.384(4) no
C23' C24' . . 1.385(4) no
C23' C28' . . 1.368(3) no
C24' C25' . . 1.378(4) no
C25' C26' . . 1.364(5) no
C26' C27' . . 1.389(4) no
C27' C28' . . 1.393(4) no
C30' C31' . . 1.402(3) no
C30' C35' . . 1.383(3) no
C31' C32' . . 1.368(3) no
C32' C33' . . 1.388(3) no
C33' C34' . . 1.359(4) no
C34' C35' . . 1.385(3) 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
C32' H32' . . 0.9300 no
C34' H34' . . 0.9300 no
C35' H35' . . 0.9300 no
C36' H36D . . 0.9600 no
C36' H36E . . 0.9600 no
C36' H36F . . 0.9600 no
C37' H37D . . 0.9600 no
C37' H37E . . 0.9600 no
C37' H37F . . 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
O1' C37 3.195(4) . 1_556 no
O2 C18 3.354(3) . . no
O2 C35 3.132(3) . . no
O2 C34 3.409(3) . 2_665 no
O2 C35 3.212(3) . 2_665 no
O2' C35' 3.106(3) . . no
O2' C27' 3.416(3) . . no
O3 N1 2.705(3) . . no
O3 C13 3.366(3) . . no
O3 O3 3.117(2) . 2_765 no
O3 C36 3.377(4) . 2_765 no
O3 C15 2.718(3) . . no
O3 C14 2.975(3) . . no
O3' C14' 3.161(3) . . no
O3' C15' 2.796(3) . . no
O3' N1' 2.735(3) . . no
O1 H9 2.5600 . 2_775 no
O1' H37B 2.6300 . 1_556 no
O1' H37C 2.8900 . 1_556 no
O2 H10' 2.7100 . 2_666 no
O2 H37E 2.8800 . 1_655 no
O2 H18 2.8500 . . no
O2 H27 2.9100 . . no
O2 H35 2.5200 . 2_665 no
O2 H35 2.5800 . . no
O2' H27' 2.9200 . . no
O2' H24 2.7700 . 1_445 no
O2' H35' 2.5200 . . no
O3 H36A 2.9100 . 2_765 no
O3 H15 2.4100 . . no
O3' H26' 2.8300 . 2_556 no
O3' H15' 2.4600 . . no
O4 H4' 2.8500 . 2_665 no
O4 H11 2.7000 . 2_765 no
O4' H3 2.5900 . 2_565 no
N1 C2 2.964(3) . . no
N1 O3 2.705(3) . . no
N1' C2' 2.957(3) . . no
N1' O3' 2.735(3) . . no
N1 H2 2.3300 . . no
N1' H2' 2.3100 . . no
C1 C30 3.597(3) . . no
C1' C18' 3.565(3) . . no
C1' C30' 3.591(3) . . no
C2 C30 3.261(3) . . no
C2 C29 3.544(3) . . no
C2 N1 2.964(3) . . no
C2 C18 3.425(4) . . no
C2' C18' 3.395(4) . . no
C2' C29' 3.522(4) . . no
C2' C30' 3.201(3) . . no
C2' N1' 2.957(3) . . no
C4' C9' 3.481(4) . 2_666 no
C5' C7' 3.403(4) . 2_666 no
C5' C8' 3.573(4) . 2_666 no
C7 C11 3.522(4) . 2_775 no
C7 C10 3.537(4) . 2_775 no
C7' C5' 3.403(4) . 2_666 no
C8 C10 3.274(4) . 2_775 no
C8 C11 3.555(4) . 2_775 no
C8 C9 3.514(4) . 2_775 no
C8' C5' 3.573(4) . 2_666 no
C9 C34' 3.506(4) . 2_665 no
C9 C10 3.588(5) . 2_775 no
C9 C13 3.550(4) . 2_775 no
C9 C11 3.592(5) . 2_775 no
C9 C9 3.541(5) . 2_775 no
C9 C8 3.514(4) . 2_775 no
C9 C12 3.550(4) . 2_775 no
C9' C4' 3.481(4) . 2_666 no
C10 C8 3.274(4) . 2_775 no
C10 C7 3.537(4) . 2_775 no
C10 C13 3.581(4) . 2_775 no
C10 C9 3.588(5) . 2_775 no
C11 C9 3.592(5) . 2_775 no
C11 C7 3.522(4) . 2_775 no
C11 C8 3.555(4) . 2_775 no
C12 C9 3.550(4) . 2_775 no
C13 C10 3.581(4) . 2_775 no
C13 C9 3.550(4) . 2_775 no
C13 O3 3.366(3) . . no
C14 O3 2.975(3) . . no
C14 C31 3.599(3) . . no
C14' O3' 3.161(3) . . no
C14' C18' 3.542(3) . . no
C15 O3 2.718(3) . . no
C15' O3' 2.796(3) . . no
C18 O2 3.354(3) . . no
C18 C2 3.425(4) . . no
C18' C1' 3.565(3) . . no
C18' C14' 3.542(3) . . no
C18' C2' 3.395(4) . . no
C19' C24' 3.599(4) . 2_656 no
C19' C23' 3.490(4) . 2_656 no
C20' C27' 3.568(4) . 2_656 no
C20' C28' 3.467(4) . 2_656 no
C23' C19' 3.490(4) . 2_656 no
C24' C19' 3.599(4) . 2_656 no
C27 C36 3.558(4) . 2_765 no
C27' C20' 3.568(4) . 2_656 no
C27' O2' 3.416(3) . . no
C28' C20' 3.467(4) . 2_656 no
C29 C2 3.544(3) . . no
C29' C2' 3.522(4) . . no
C30 C2 3.261(3) . . no
C30 C1 3.597(3) . . no
C30' C2' 3.201(3) . . no
C30' C1' 3.591(3) . . no
C31 C14 3.599(3) . . no
C34 O2 3.409(3) . 2_665 no
C34' C9 3.506(4) . 2_665 no
C35 O2 3.212(3) . 2_665 no
C35 C37' 3.500(4) . 1_655 no
C35 O2 3.132(3) . . no
C35' O2' 3.106(3) . . no
C36 O3 3.377(4) . 2_765 no
C36 C27 3.558(4) . 2_765 no
C37 O1' 3.195(4) . 1_554 no
C37' C35 3.500(4) . 1_455 no
C2 H18 3.0300 . . no
C2' H18' 2.8600 . . no
C5 H18' 3.0500 . 2_665 no
C7 H35' 2.8500 . 2_665 no
C9 H34' 2.7700 . 2_665 no
C9' H32' 2.9600 . 2_566 no
C10 H34' 3.0300 . 2_665 no
C10' H32' 3.0900 . 2_566 no
C11' H37C 3.0400 . 1_556 no
C12 H15 2.4200 . . no
C12' H15' 2.4900 . . no
C15 H2 2.8000 . . no
C15 H12 2.5200 . . no
C15' H12' 2.5300 . . no
C15' H2' 2.8200 . . no
C18 H2 3.0400 . . no
C19 H37A 3.0900 . 2_665 no
C19' H7' 2.9500 . 2_666 no
C20' H5' 3.0200 . 2_666 no
C21 H10 3.0600 . 2_775 no
C22 H9 3.0000 . 2_775 no
C23' H12' 2.9300 . . no
C24' H4 2.9700 . 1_546 no
C26' H27' 3.0000 . 2_556 no
C27 H36A 2.8500 . 2_765 no
C27 H15 3.0200 . . no
C27' H20' 3.0500 . 2_656 no
C27' H15' 3.0100 . . no
C28 H11' 3.0200 . 2_666 no
C28' H12' 2.9900 . . no
C29 H35 2.8100 . . no
C29 H18 2.6600 . . no
C29 H27 2.6300 . . no
C29 H2 2.7500 . . no
C29' H27' 2.5900 . . no
C29' H18' 2.7000 . . no
C29' H35' 2.7600 . . no
C29' H2' 2.7500 . . no
C30 H2 2.7100 . . no
C30' H2' 2.6000 . . no
C30' H26' 3.0900 . 2_556 no
C31' H26' 3.0200 . 2_556 no
C32 H36C 2.8000 . . no
C32 H36A 2.8100 . . no
C32 H4' 3.0400 . 2_665 no
C32' H36F 2.6900 . . no
C32' H36D 2.7800 . . no
C33 H11 3.0700 . 2_765 no
C33 H4' 2.8700 . 2_665 no
C34 H37C 2.8300 . . no
C34 H37A 2.6800 . . no
C34' H37F 2.7500 . . no
C34' H21 3.0300 . 1_445 no
C34' H37D 2.7700 . . no
C35 H37E 2.9300 . 1_655 no
C35 H2 3.0500 . . no
C35' H2' 2.9000 . . no
C36 H32 2.5700 . . no
C36' H32' 2.5100 . . no
C37 H34 2.5300 . . no
C37 H11 3.0100 . 2_765 no
C37' H34' 2.5300 . . no
C37' H3 2.8900 . 2_565 no
H2 C18 3.0400 . . no
H2 N1 2.3300 . . no
H2 C15 2.8000 . . no
H2 C29 2.7500 . . no
H2 C30 2.7100 . . no
H2 C35 3.0500 . . no
H2 H18 2.4800 . . no
H2' C35' 2.9000 . . no
H2' H18' 2.4600 . . no
H2' C15' 2.8200 . . no
H2' C29' 2.7500 . . no
H2' N1' 2.3100 . . no
H2' C30' 2.6000 . . no
H3 C37' 2.8900 . 2_565 no
H3 O4' 2.5900 . 2_565 no
H4 H24' 2.5100 . 1_564 no
H4 C24' 2.9700 . 1_564 no
H4 H19' 2.5100 . 2_665 no
H4' O4 2.8500 . 2_665 no
H4' C33 2.8700 . 2_665 no
H4' C32 3.0400 . 2_665 no
H5 H18' 2.5600 . 2_665 no
H5 H7 2.4400 . . no
H5' C20' 3.0200 . 2_666 no
H5' H7' 2.4100 . . no
H7 H9 2.4200 . . no
H7 H35' 2.5200 . 2_665 no
H7 H5 2.4400 . . no
H7' C19' 2.9500 . 2_666 no
H7' H5' 2.4100 . . no
H7' H9' 2.4600 . . no
H9 H7 2.4200 . . no
H9 O1 2.5600 . 2_775 no
H9 C22 3.0000 . 2_775 no
H9' H7' 2.4600 . . no
H10 C21 3.0600 . 2_775 no
H10' O2 2.7100 . 2_666 no
H11 C33 3.0700 . 2_765 no
H11 C37 3.0100 . 2_765 no
H11 O4 2.7000 . 2_765 no
H11' C28 3.0200 . 2_666 no
H12 C15 2.5200 . . no
H12 H15 1.8900 . . no
H12' C15' 2.5300 . . no
H12' H15' 1.9800 . . no
H12' C23' 2.9300 . . no
H12' C28' 2.9900 . . no
H15 O3 2.4100 . . no
H15 H12 1.8900 . . no
H15 C12 2.4200 . . no
H15 C27 3.0200 . . no
H15 H36A 2.5300 . 2_765 no
H15' O3' 2.4600 . . no
H15' C12' 2.4900 . . no
H15' C27' 3.0100 . . no
H15' H12' 1.9800 . . no
H18 O2 2.8500 . . no
H18 C2 3.0300 . . no
H18 C29 2.6600 . . no
H18 H2 2.4800 . . no
H18' C29' 2.7000 . . no
H18' H2' 2.4600 . . no
H18' C2' 2.8600 . . no
H18' H5 2.5600 . 2_665 no
H18' C5 3.0500 . 2_665 no
H19' H4 2.5100 . 2_665 no
H20' C27' 3.0500 . 2_656 no
H21 C34' 3.0300 . 1_665 no
H21' H37B 2.5100 . 1_556 no
H24 O2' 2.7700 . 1_665 no
H24' H4 2.5100 . 1_546 no
H26' C30' 3.0900 . 2_556 no
H26' O3' 2.8300 . 2_556 no
H26' C31' 3.0200 . 2_556 no
H27 H36A 2.5100 . 2_765 no
H27 O2 2.9100 . . no
H27 C29 2.6300 . . no
H27' C29' 2.5900 . . no
H27' O2' 2.9200 . . no
H27' C26' 3.0000 . 2_556 no
H32 C36 2.5700 . . no
H32 H36C 2.4500 . . no
H32 H36A 2.3200 . . no
H32' H36D 2.3000 . . no
H32' H36F 2.3000 . . no
H32' C10' 3.0900 . 2_566 no
H32' C9' 2.9600 . 2_566 no
H32' C36' 2.5100 . . no
H34 C37 2.5300 . . no
H34 H37A 2.2600 . . no
H34 H37C 2.3900 . . no
H34' C37' 2.5300 . . no
H34' H37F 2.3300 . . no
H34' C9 2.7700 . 2_665 no
H34' C10 3.0300 . 2_665 no
H34' H37D 2.3300 . . no
H35 O2 2.5800 . . no
H35 C29 2.8100 . . no
H35 O2 2.5200 . 2_665 no
H35' C29' 2.7600 . . no
H35' C7 2.8500 . 2_665 no
H35' O2' 2.5200 . . no
H35' H7 2.5200 . 2_665 no
H36A H32 2.3200 . . no
H36A O3 2.9100 . 2_765 no
H36A C32 2.8100 . . no
H36A C27 2.8500 . 2_765 no
H36A H15 2.5300 . 2_765 no
H36A H27 2.5100 . 2_765 no
H36B H37D 2.3700 . 2_665 no
H36C C32 2.8000 . . no
H36C H32 2.4500 . . no
H36D C32' 2.7800 . . no
H36D H32' 2.3000 . . no
H36F C32' 2.6900 . . no
H36F H32' 2.3000 . . no
H37A C34 2.6800 . . no
H37A H34 2.2600 . . no
H37A C19 3.0900 . 2_665 no
H37B O1' 2.6300 . 1_554 no
H37B H21' 2.5100 . 1_554 no
H37C C34 2.8300 . . no
H37C H34 2.3900 . . no
H37C C11' 3.0400 . 1_554 no
H37C O1' 2.8900 . 1_554 no
H37D C34' 2.7700 . . no
H37D H34' 2.3300 . . no
H37D H36B 2.3700 . 2_665 no
H37E O2 2.8800 . 1_455 no
H37E C35 2.9300 . 1_455 no
H37F C34' 2.7500 . . no
H37F H34' 2.3300 . . 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 2.33 2.964(3) 125 yes
C2' H2' N1' . 0.93 2.31 2.957(3) 126 yes
C3 H3 O4' 2_565 0.93 2.59 3.484(4) 163 yes
C9 H9 O1 2_775 0.93 2.56 3.458(4) 164 yes
C35 H35 O2 . 0.93 2.58 3.132(3) 119 yes
C35 H35 O2 2_665 0.93 2.52 3.212(3) 131 yes
C35' H35' O2' . 0.93 2.52 3.106(3) 121 yes
C2 H2 Cg1 1_555 0.93 2.59 3.188(3) 122 yes
C2' H2' Cg15 1_555 0.93 2.62 3.196(3) 121 yes
C25' H25' Cg22 2_556 0.93 2.98 3.791(3) 147 no
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 . . . . 150.1(3) no
C22 O1 C23 C24 . . . . -154.9(3) no
C22 O1 C23 C28 . . . . 25.5(4) no
C23 O1 C22 C17 . . . . -29.0(4) no
C36 O3 C31 C32 . . . . 15.5(4) no
C36 O3 C31 C30 . . . . -164.2(2) no
C37 O4 C33 C32 . . . . 179.7(2) no
C37 O4 C33 C34 . . . . -2.3(4) no
C22' O1' C23' C28' . . . . -20.5(3) no
C23' O1' C22' C21' . . . . -155.5(2) no
C22' O1' C23' C24' . . . . 159.9(2) no
C23' O1' C22' C17' . . . . 24.3(3) no
C36' O3' C31' C32' . . . . 8.0(4) no
C36' O3' C31' C30' . . . . -171.1(3) no
C37' O4' C33' C34' . . . . 5.4(4) no
C37' O4' C33' C32' . . . . -174.9(2) no
C15 N1 C29 C16 . . . . -0.12(18) no
C30 N1 C15 C16 . . . . -176.3(2) no
C29 N1 C15 C16 . . . . 0.11(17) no
C30 N1 C29 C16 . . . . 176.4(2) no
C15 N1 C30 C35 . . . . -161.6(2) no
C29 N1 C30 C35 . . . . 23.2(4) no
C29 N1 C30 C31 . . . . -155.4(2) no
C29 N1 C15 C14 . . . . -126.4(2) no
C30 N1 C29 O2 . . . . -3.5(4) no
C30 N1 C15 C14 . . . . 57.2(3) no
C15 N1 C29 O2 . . . . -179.9(3) no
C15 N1 C30 C31 . . . . 19.9(3) no
C29' N1' C15' C14' . . . . 121.7(2) no
C29' N1' C30' C35' . . . . -21.0(4) no
C29' N1' C30' C31' . . . . 158.4(2) no
C29' N1' C15' C16' . . . . -2.44(17) no
C30' N1' C15' C16' . . . . 177.1(2) no
C15' N1' C30' C35' . . . . 159.7(2) no
C30' N1' C29' C16' . . . . -177.0(2) no
C30' N1' C29' O2' . . . . 2.2(5) no
C30' N1' C15' C14' . . . . -58.8(3) no
C15' N1' C29' O2' . . . . -178.3(3) no
C15' N1' C30' C31' . . . . -20.9(4) no
C15' N1' C29' C16' . . . . 2.54(18) no
C2 C1 C6 C7 . . . . -177.5(2) no
C6 C1 C14 C15 . . . . -176.3(2) no
C14 C1 C6 C7 . . . . 1.5(4) no
C2 C1 C6 C5 . . . . -0.3(4) no
C14 C1 C2 C3 . . . . -177.0(3) no
C2 C1 C14 C15 . . . . 2.6(4) no
C6 C1 C14 C13 . . . . -1.1(3) no
C6 C1 C2 C3 . . . . 1.8(4) no
C2 C1 C14 C13 . . . . 177.7(2) no
C14 C1 C6 C5 . . . . 178.6(3) no
C1 C2 C3 C4 . . . . -2.7(5) no
C2 C3 C4 C5 . . . . 1.9(6) no
C3 C4 C5 C6 . . . . -0.4(6) no
C4 C5 C6 C7 . . . . 176.7(3) no
C4 C5 C6 C1 . . . . -0.3(5) no
C5 C6 C7 C8 . . . . -177.6(3) no
C1 C6 C7 C8 . . . . -0.5(4) no
C6 C7 C8 C9 . . . . 178.8(3) no
C6 C7 C8 C13 . . . . -0.9(4) no
C9 C8 C13 C14 . . . . -178.4(2) no
C13 C8 C9 C10 . . . . -0.3(4) no
C7 C8 C9 C10 . . . . -180.0(3) no
C7 C8 C13 C12 . . . . -178.6(3) no
C9 C8 C13 C12 . . . . 1.8(4) no
C7 C8 C13 C14 . . . . 1.3(4) no
C8 C9 C10 C11 . . . . -0.7(5) no
C9 C10 C11 C12 . . . . 0.2(5) no
C10 C11 C12 C13 . . . . 1.4(4) no
C11 C12 C13 C14 . . . . 177.8(3) no
C11 C12 C13 C8 . . . . -2.3(4) no
C8 C13 C14 C15 . . . . 175.4(2) no
C12 C13 C14 C15 . . . . -4.8(3) no
C12 C13 C14 C1 . . . . 179.5(2) no
C8 C13 C14 C1 . . . . -0.3(3) no
C13 C14 C15 C16 . . . . 104.5(2) no
C1 C14 C15 C16 . . . . -80.0(3) no
C13 C14 C15 N1 . . . . -149.0(2) no
C1 C14 C15 N1 . . . . 26.4(3) no
C14 C15 C16 C17 . . . . 5.6(3) no
N1 C15 C16 C28 . . . . 114.2(2) no
N1 C15 C16 C17 . . . . -117.6(2) no
C14 C15 C16 C28 . . . . -122.6(2) no
N1 C15 C16 C29 . . . . -0.10(15) no
C14 C15 C16 C29 . . . . 123.1(2) no
C29 C16 C28 C27 . . . . 14.5(3) no
C15 C16 C29 O2 . . . . 179.9(3) no
C28 C16 C17 C22 . . . . 32.9(3) no
C17 C16 C28 C23 . . . . -36.0(3) no
C29 C16 C28 C23 . . . . -169.9(2) no
C17 C16 C28 C27 . . . . 148.4(2) no
C28 C16 C29 N1 . . . . -110.0(2) no
C29 C16 C17 C18 . . . . -12.1(3) no
C15 C16 C17 C22 . . . . -95.7(3) no
C15 C16 C28 C27 . . . . -78.8(3) no
C15 C16 C17 C18 . . . . 86.5(3) no
C17 C16 C29 O2 . . . . -60.8(3) no
C17 C16 C29 N1 . . . . 119.4(2) no
C28 C16 C29 O2 . . . . 69.8(4) no
C29 C16 C17 C22 . . . . 165.8(2) no
C15 C16 C29 N1 . . . . 0.11(16) no
C15 C16 C28 C23 . . . . 96.9(3) no
C28 C16 C17 C18 . . . . -144.9(3) no
C16 C17 C18 C19 . . . . 179.9(3) no
C18 C17 C22 O1 . . . . 176.0(3) no
C16 C17 C22 O1 . . . . -2.0(4) no
C22 C17 C18 C19 . . . . 2.1(4) no
C16 C17 C22 C21 . . . . 179.1(3) no
C18 C17 C22 C21 . . . . -2.9(4) no
C17 C18 C19 C20 . . . . -0.2(5) no
C18 C19 C20 C21 . . . . -1.0(6) no
C19 C20 C21 C22 . . . . 0.2(6) no
C20 C21 C22 O1 . . . . -177.2(3) no
C20 C21 C22 C17 . . . . 1.8(5) no
C24 C23 C28 C27 . . . . 4.5(4) no
O1 C23 C24 C25 . . . . 178.1(3) no
O1 C23 C28 C16 . . . . 8.1(4) no
O1 C23 C28 C27 . . . . -175.9(2) no
C24 C23 C28 C16 . . . . -171.4(3) no
C28 C23 C24 C25 . . . . -2.4(5) no
C23 C24 C25 C26 . . . . -1.2(5) no
C24 C25 C26 C27 . . . . 2.4(5) no
C25 C26 C27 C28 . . . . -0.1(5) no
C26 C27 C28 C16 . . . . 172.3(3) no
C26 C27 C28 C23 . . . . -3.3(4) no
C35 C30 C31 C32 . . . . -1.5(3) no
N1 C30 C31 O3 . . . . -3.3(3) no
N1 C30 C31 C32 . . . . 177.1(2) no
C31 C30 C35 C34 . . . . 1.5(3) no
C35 C30 C31 O3 . . . . 178.1(2) no
N1 C30 C35 C34 . . . . -177.1(2) no
O3 C31 C32 C33 . . . . 179.2(2) no
C30 C31 C32 C33 . . . . -1.2(4) no
C31 C32 C33 C34 . . . . 4.1(4) no
C31 C32 C33 O4 . . . . -177.8(2) no
O4 C33 C34 C35 . . . . 178.0(2) no
C32 C33 C34 C35 . . . . -4.1(4) no
C33 C34 C35 C30 . . . . 1.4(4) no
C6' C1' C14' C15' . . . . 176.2(2) no
C14' C1' C6' C7' . . . . 2.5(4) no
C2' C1' C14' C13' . . . . 175.1(2) no
C14' C1' C6' C5' . . . . -179.0(2) no
C6' C1' C14' C13' . . . . -4.1(3) no
C14' C1' C2' C3' . . . . 179.7(2) no
C2' C1' C6' C5' . . . . 1.7(3) no
C2' C1' C6' C7' . . . . -176.8(2) no
C6' C1' C2' C3' . . . . -1.1(4) no
C2' C1' C14' C15' . . . . -4.6(4) no
C1' C2' C3' C4' . . . . -0.2(4) no
C2' C3' C4' C5' . . . . 0.8(4) no
C3' C4' C5' C6' . . . . -0.1(4) no
C4' C5' C6' C1' . . . . -1.2(4) no
C4' C5' C6' C7' . . . . 177.4(3) no
C5' C6' C7' C8' . . . . -178.0(2) no
C1' C6' C7' C8' . . . . 0.5(4) no
C6' C7' C8' C9' . . . . 178.0(2) no
C6' C7' C8' C13' . . . . -1.8(4) no
C7' C8' C13' C14' . . . . 0.2(4) no
C9' C8' C13' C12' . . . . -0.9(3) no
C7' C8' C9' C10' . . . . 179.6(3) no
C7' C8' C13' C12' . . . . 179.0(2) no
C13' C8' C9' C10' . . . . -0.5(4) no
C9' C8' C13' C14' . . . . -179.7(2) no
C8' C9' C10' C11' . . . . 1.6(5) no
C9' C10' C11' C12' . . . . -1.2(5) no
C10' C11' C12' C13' . . . . -0.3(5) no
C11' C12' C13' C14' . . . . -179.9(2) no
C11' C12' C13' C8' . . . . 1.3(4) no
C8' C13' C14' C15' . . . . -177.4(2) no
C12' C13' C14' C15' . . . . 3.9(3) no
C8' C13' C14' C1' . . . . 2.8(3) no
C12' C13' C14' C1' . . . . -175.9(2) no
C13' C14' C15' N1' . . . . 160.0(2) no
C1' C14' C15' C16' . . . . 85.7(3) no
C13' C14' C15' C16' . . . . -94.0(2) no
C1' C14' C15' N1' . . . . -20.3(3) no
N1' C15' C16' C17' . . . . 120.49(18) no
C14' C15' C16' C17' . . . . -3.4(3) no
N1' C15' C16' C28' . . . . -111.67(18) no
C14' C15' C16' C29' . . . . -121.76(19) no
N1' C15' C16' C29' . . . . 2.15(15) no
C14' C15' C16' C28' . . . . 124.4(2) no
C15' C16' C28' C23' . . . . -101.0(2) no
C29' C16' C28' C23' . . . . 165.8(2) no
C29' C16' C28' C27' . . . . -17.5(3) no
C29' C16' C17' C18' . . . . 19.7(3) no
C29' C16' C17' C22' . . . . -160.4(2) no
C15' C16' C28' C27' . . . . 75.7(3) no
C17' C16' C28' C23' . . . . 31.3(3) no
C17' C16' C28' C27' . . . . -152.0(2) no
C15' C16' C17' C18' . . . . -78.5(3) no
C28' C16' C17' C22' . . . . -27.7(3) no
C15' C16' C17' C22' . . . . 101.5(2) no
C15' C16' C29' O2' . . . . 178.5(3) no
C17' C16' C29' O2' . . . . 60.2(4) no
C17' C16' C29' N1' . . . . -120.7(2) no
C15' C16' C29' N1' . . . . -2.36(17) no
C28' C16' C17' C18' . . . . 152.4(2) no
C28' C16' C29' N1' . . . . 109.0(2) no
C28' C16' C29' O2' . . . . -70.1(4) no
C16' C17' C22' C21' . . . . -178.9(2) no
C18' C17' C22' O1' . . . . -178.6(2) no
C16' C17' C22' O1' . . . . 1.4(3) no
C18' C17' C22' C21' . . . . 1.1(4) no
C22' C17' C18' C19' . . . . -1.8(3) no
C16' C17' C18' C19' . . . . 178.2(2) no
C17' C18' C19' C20' . . . . 0.4(4) no
C18' C19' C20' C21' . . . . 1.8(4) no
C19' C20' C21' C22' . . . . -2.4(4) no
C20' C21' C22' O1' . . . . -179.3(2) no
C20' C21' C22' C17' . . . . 0.9(4) no
C24' C23' C28' C16' . . . . 171.0(2) no
C24' C23' C28' C27' . . . . -5.9(4) no
O1' C23' C28' C16' . . . . -8.6(3) no
O1' C23' C28' C27' . . . . 174.5(2) no
C28' C23' C24' C25' . . . . 3.9(4) no
O1' C23' C24' C25' . . . . -176.5(2) no
C23' C24' C25' C26' . . . . 1.5(4) no
C24' C25' C26' C27' . . . . -4.6(5) no
C25' C26' C27' C28' . . . . 2.5(4) no
C26' C27' C28' C23' . . . . 2.6(4) no
C26' C27' C28' C16' . . . . -174.1(2) no
N1' C30' C31' C32' . . . . 178.5(2) no
C35' C30' C31' O3' . . . . 177.1(2) no
C35' C30' C31' C32' . . . . -2.1(4) no
N1' C30' C35' C34' . . . . -179.7(2) no
C31' C30' C35' C34' . . . . 0.9(4) no
N1' C30' C31' O3' . . . . -2.3(3) no
O3' C31' C32' C33' . . . . -177.2(2) no
C30' C31' C32' C33' . . . . 1.9(4) no
C31' C32' C33' C34' . . . . -0.4(4) no
C31' C32' C33' O4' . . . . 179.9(2) no
O4' C33' C34' C35' . . . . 178.8(2) no
C32' C33' C34' C35' . . . . -0.9(4) no
C33' C34' C35' C30' . . . . 0.6(4) no
