#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:07:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180288 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/02/7150272.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150272
loop_
_publ_author_name
'Larsen, Lesley'
'Benn, Michael H.'
'Parvez, Masood'
'Perry, Nigel B.'
_publ_section_title
;
 A cytotoxic triketone-phloroglucinol-bullatenone hybrid from
 Lophomyrtus bullata.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3236
_journal_page_last               3241
_journal_paper_doi               10.1039/b509076h
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C36 H44 O8'
_chemical_formula_weight         604.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.405(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.999(5)
_cell_length_b                   11.735(8)
_cell_length_c                   17.495(10)
_cell_measurement_reflns_used    19839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     3227(3)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.061
_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)+(0.077P)²+1.39P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.145
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                3215
_reflns_number_total             5647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509076h.txt
_cod_data_source_block           Compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7150272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.52476(14) 0.3623(2) 0.43324(14) 0.0607(6) Uani 1 1 d . . .
H2 H 0.5542 0.3111 0.4648 0.091 Uiso 1 1 calc R . .
O4 O 0.59642(12) 0.14194(16) 0.24022(12) 0.0459(5) Uani 1 1 d . . .
O6 O 0.42896(14) 0.47248(18) 0.15164(14) 0.0591(6) Uani 1 1 d . . .
H61 H 0.3969 0.5154 0.1653 0.089 Uiso 1 1 calc R . .
O7 O 0.61194(15) 0.1955(2) 0.47993(14) 0.0710(7) Uani 1 1 d . . .
C1 C 0.47762(18) 0.4245(2) 0.2960(2) 0.0461(7) Uani 1 1 d . . .
C2 C 0.52210(18) 0.3447(3) 0.3556(2) 0.0470(7) Uani 1 1 d . A .
C3 C 0.56484(17) 0.2485(2) 0.34050(18) 0.0423(7) Uani 1 1 d . . .
C4 C 0.55749(17) 0.2343(2) 0.25789(18) 0.0409(7) Uani 1 1 d . A .
C5 C 0.51108(17) 0.3089(2) 0.19513(18) 0.0440(7) Uani 1 1 d . . .
C6 C 0.47206(18) 0.4025(2) 0.2156(2) 0.0468(8) Uani 1 1 d . A .
C7 C 0.61530(19) 0.1775(3) 0.4105(2) 0.0505(8) Uani 1 1 d . A .
C8 C 0.67419(19) 0.0822(3) 0.4078(2) 0.0530(8) Uani 1 1 d . . .
H8A H 0.6925 0.0957 0.3606 0.064 Uiso 1 1 calc R A .
C9 C 0.6237(3) -0.0284(3) 0.3930(3) 0.0796(11) Uani 1 1 d . A .
H9A H 0.6600 -0.0920 0.3906 0.095 Uiso 1 1 calc R . .
H9B H 0.5744 -0.0233 0.3406 0.095 Uiso 1 1 calc R . .
H9C H 0.6042 -0.0409 0.4383 0.095 Uiso 1 1 calc R . .
C10 C 0.7532(2) 0.0794(3) 0.4886(2) 0.0690(10) Uani 1 1 d . A .
H10A H 0.7910 0.0177 0.4861 0.083 Uiso 1 1 calc R . .
H10B H 0.7357 0.0663 0.5352 0.083 Uiso 1 1 calc R . .
H10C H 0.7833 0.1523 0.4961 0.083 Uiso 1 1 calc R . .
O2' O 0.29928(14) 0.57950(19) 0.17186(16) 0.0657(6) Uani 1 1 d . . .
O4' O 0.09537(15) 0.5041(2) 0.27871(16) 0.0802(8) Uani 1 1 d . . .
O6' O 0.37927(15) 0.4274(2) 0.43790(15) 0.0677(7) Uani 1 1 d . . .
H62 H 0.4269 0.4202 0.4343 0.102 Uiso 1 1 calc R . .
C1' C 0.34872(19) 0.5236(2) 0.3104(2) 0.0492(8) Uani 1 1 d . . .
C2' C 0.2838(2) 0.5619(3) 0.2352(2) 0.0559(9) Uani 1 1 d . A .
C3' C 0.1933(2) 0.5878(3) 0.2293(2) 0.0649(10) Uani 1 1 d . . .
C4' C 0.1703(2) 0.5217(3) 0.2924(2) 0.0577(9) Uani 1 1 d . A .
C5' C 0.2374(2) 0.4817(3) 0.3726(2) 0.0581(9) Uani 1 1 d . . .
C6' C 0.3255(2) 0.4791(3) 0.3701(2) 0.0526(8) Uani 1 1 d . A .
C3'A C 0.1928(3) 0.7148(3) 0.2528(3) 0.1040(16) Uani 1 1 d . A .
H3A H 0.2074 0.7621 0.2140 0.125 Uiso 1 1 calc R . .
H3B H 0.2347 0.7271 0.3090 0.125 Uiso 1 1 calc R . .
H3C H 0.1361 0.7356 0.2503 0.125 Uiso 1 1 calc R . .
C3'B C 0.1282(3) 0.5673(5) 0.1419(3) 0.1027(16) Uani 1 1 d . A .
H3D H 0.1446 0.6103 0.1023 0.123 Uiso 1 1 calc R . .
H3E H 0.0720 0.5926 0.1383 0.123 Uiso 1 1 calc R . .
H3F H 0.1262 0.4858 0.1289 0.123 Uiso 1 1 calc R . .
C5'A C 0.2121(3) 0.3664(4) 0.3955(3) 0.0947(14) Uani 1 1 d . A .
H5A H 0.1550 0.3715 0.3968 0.114 Uiso 1 1 calc R . .
H5B H 0.2529 0.3436 0.4501 0.114 Uiso 1 1 calc R . .
H5C H 0.2120 0.3096 0.3544 0.114 Uiso 1 1 calc R . .
C5'B C 0.2419(3) 0.5685(4) 0.4407(3) 0.0987(15) Uani 1 1 d . A .
H5D H 0.1861 0.5737 0.4448 0.118 Uiso 1 1 calc R . .
H5E H 0.2580 0.6434 0.4267 0.118 Uiso 1 1 calc R . .
H5F H 0.2843 0.5432 0.4938 0.118 Uiso 1 1 calc R . .
C7'A C 0.4425(2) 0.5318(3) 0.3206(3) 0.0668(10) Uani 1 1 d . A 1
H7A H 0.4703 0.5253 0.3821 0.080 Uiso 0.558(4) 1 calc PR B 1
C8'A C 0.4767(3) 0.6414(4) 0.3091(4) 0.0494(11) Uani 0.558(4) 1 d P A 1
H8B H 0.4493 0.6623 0.2493 0.059 Uiso 0.558(4) 1 calc PR B 1
C9'A C 0.5730(7) 0.6392(10) 0.3327(5) 0.056(2) Uani 0.558(4) 1 d P A 1
H9D H 0.5949 0.7174 0.3401 0.067 Uiso 0.558(4) 1 calc PR B 1
H9E H 0.5859 0.6019 0.2887 0.067 Uiso 0.558(4) 1 calc PR B 1
H9F H 0.6000 0.5969 0.3845 0.067 Uiso 0.558(4) 1 calc PR B 1
C0'A C 0.4550(2) 0.7366(3) 0.3609(3) 0.0737(11) Uani 1 1 d . A 1
H10D H 0.4929 0.8019 0.3672 0.088 Uiso 0.558(4) 1 calc PR B 1
H10E H 0.4627 0.7065 0.4156 0.088 Uiso 0.558(4) 1 calc PR B 1
H10F H 0.3958 0.7608 0.3322 0.088 Uiso 0.558(4) 1 calc PR B 1
H7B H 0.4322 0.5751 0.2685 0.080 Uiso 0.442(4) 1 calc PR B 2
C8'B C 0.4955(4) 0.6132(6) 0.3748(5) 0.0494(11) Uani 0.442(4) 1 d P A 2
H8C H 0.5036 0.5895 0.4322 0.059 Uiso 0.442(4) 1 calc PR B 2
C9'B C 0.5856(10) 0.6258(14) 0.3722(7) 0.056(2) Uani 0.442(4) 1 d P A 2
H9G H 0.6034 0.7058 0.3810 0.067 Uiso 0.442(4) 1 calc PR B 2
H9H H 0.5840 0.6007 0.3182 0.067 Uiso 0.442(4) 1 calc PR B 2
H9I H 0.6262 0.5788 0.4157 0.067 Uiso 0.442(4) 1 calc PR B 2
H10G H 0.5004 0.7937 0.3799 0.088 Uiso 0.442(4) 1 calc PR B 2
H10H H 0.4182 0.7444 0.3922 0.088 Uiso 0.442(4) 1 calc PR B 2
H10I H 0.4212 0.7481 0.3019 0.088 Uiso 0.442(4) 1 calc PR B 2
O7" O 0.64156(12) 0.21016(17) 0.13881(13) 0.0533(6) Uani 1 1 d . A .
C1" C 0.6213(2) 0.0093(3) 0.15214(18) 0.0487(8) Uani 1 1 d . . .
C2" C 0.5777(2) -0.0821(3) 0.1679(2) 0.0617(9) Uani 1 1 d . . .
H2A H 0.5286 -0.0681 0.1800 0.074 Uiso 1 1 calc R . .
C3" C 0.6043(3) -0.1927(3) 0.1663(2) 0.0732(10) Uani 1 1 d . . .
H3G H 0.5737 -0.2542 0.1772 0.088 Uiso 1 1 calc R . .
C4" C 0.6747(3) -0.2135(4) 0.1491(2) 0.0814(12) Uani 1 1 d . . .
H4A H 0.6937 -0.2896 0.1491 0.098 Uiso 1 1 calc R . .
C5" C 0.7177(3) -0.1267(4) 0.1321(2) 0.0815(12) Uani 1 1 d . . .
H5G H 0.7662 -0.1426 0.1194 0.098 Uiso 1 1 calc R . .
C6" C 0.6915(2) -0.0130(3) 0.1330(2) 0.0651(10) Uani 1 1 d . . .
H6A H 0.7217 0.0476 0.1205 0.078 Uiso 1 1 calc R . .
C7" C 0.59015(18) 0.1285(2) 0.15475(18) 0.0443(7) Uani 1 1 d . A .
C8" C 0.50029(18) 0.1562(3) 0.09768(19) 0.0488(8) Uani 1 1 d . . .
H8D H 0.4576 0.1219 0.1166 0.059 Uiso 1 1 calc R A .
H8E H 0.4884 0.1330 0.0399 0.059 Uiso 1 1 calc R . .
C9" C 0.50523(19) 0.2855(3) 0.10826(19) 0.0486(8) Uani 1 1 d . A .
H9J H 0.4560 0.3253 0.0656 0.058 Uiso 1 1 calc R . .
C10" C 0.5903(2) 0.3110(3) 0.09916(19) 0.0534(8) Uani 1 1 d . . .
C11" C 0.6371(2) 0.4154(3) 0.1453(2) 0.0661(10) Uani 1 1 d . A .
H11A H 0.6047 0.4839 0.1202 0.079 Uiso 1 1 calc R . .
H11B H 0.6934 0.4191 0.1422 0.079 Uiso 1 1 calc R . .
H11C H 0.6437 0.4105 0.2033 0.079 Uiso 1 1 calc R . .
C12" C 0.5830(2) 0.3139(3) 0.0096(2) 0.0681(10) Uani 1 1 d . A .
H12A H 0.5491 0.3801 -0.0184 0.082 Uiso 1 1 calc R . .
H12B H 0.5552 0.2440 -0.0186 0.082 Uiso 1 1 calc R . .
H12C H 0.6399 0.3194 0.0082 0.082 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O4 C7" 117.6(2) . . ?
C2 C1 C6 116.0(3) . . ?
C2 C1 C7'A 120.2(3) . . ?
C6 C1 C7'A 123.7(3) . . ?
O2 C2 C1 116.7(3) . . ?
O2 C2 C3 118.9(3) . . ?
C1 C2 C3 124.4(3) . . ?
C4 C3 C2 115.6(3) . . ?
C4 C3 C7 125.9(3) . . ?
C2 C3 C7 118.5(3) . . ?
O4 C4 C5 119.9(3) . . ?
O4 C4 C3 117.6(2) . . ?
C5 C4 C3 122.4(3) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C9" 118.7(3) . . ?
C6 C5 C9" 123.0(3) . . ?
O6 C6 C1 121.8(3) . . ?
O6 C6 C5 115.1(3) . . ?
C1 C6 C5 123.1(3) . . ?
O7 C7 C3 119.1(3) . . ?
O7 C7 C8 115.4(3) . . ?
C3 C7 C8 125.5(3) . . ?
C7 C8 C9 107.4(3) . . ?
C7 C8 C10 110.2(3) . . ?
C9 C8 C10 112.1(3) . . ?
C6' C1' C2' 118.7(3) . . ?
C6' C1' C7'A 121.9(3) . . ?
C2' C1' C7'A 119.3(3) . . ?
O2' C2' C1' 121.2(3) . . ?
O2' C2' C3' 116.9(3) . . ?
C1' C2' C3' 121.9(3) . . ?
C4' C3' C3'B 111.0(3) . . ?
C4' C3' C2' 112.3(3) . . ?
C3'B C3' C2' 111.3(3) . . ?
C4' C3' C3'A 105.7(3) . . ?
C3'B C3' C3'A 110.0(3) . . ?
C2' C3' C3'A 106.2(3) . . ?
O4' C4' C5' 119.5(3) . . ?
O4' C4' C3' 118.9(3) . . ?
C5' C4' C3' 121.6(3) . . ?
C4' C5' C6' 112.6(3) . . ?
C4' C5' C5'A 109.4(3) . . ?
C6' C5' C5'A 111.9(3) . . ?
C4' C5' C5'B 108.1(3) . . ?
C6' C5' C5'B 106.1(3) . . ?
C5'A C5' C5'B 108.6(3) . . ?
O6' C6' C1' 123.9(3) . . ?
O6' C6' C5' 109.5(3) . . ?
C1' C6' C5' 126.6(3) . . ?
C8'A C7'A C1 118.0(3) . . ?
C8'A C7'A C1' 119.3(3) . . ?
C1 C7'A C1' 114.6(2) . . ?
C7'A C8'A C9'A 113.0(6) . . ?
C7'A C8'A C0'A 110.8(4) . . ?
C9'A C8'A C0'A 108.6(5) . . ?
C7" O7" C10" 110.0(2) . . ?
C6" C1" C2" 118.5(3) . . ?
C6" C1" C7" 122.0(3) . . ?
C2" C1" C7" 119.4(3) . . ?
C3" C2" C1" 121.3(3) . . ?
C4" C3" C2" 119.7(4) . . ?
C5" C4" C3" 120.5(4) . . ?
C4" C5" C6" 120.8(4) . . ?
C1" C6" C5" 119.1(4) . . ?
O7" C7" O4 108.8(2) . . ?
O7" C7" C1" 112.2(2) . . ?
O4 C7" C1" 104.0(2) . . ?
O7" C7" C8" 105.9(2) . . ?
O4 C7" C8" 108.3(2) . . ?
C1" C7" C8" 117.4(2) . . ?
C7" C8" C9" 98.0(2) . . ?
C5 C9" C8" 106.4(2) . . ?
C5 C9" C10" 111.3(2) . . ?
C8" C9" C10" 101.0(2) . . ?
O7" C10" C11" 107.5(3) . . ?
O7" C10" C12" 107.6(3) . . ?
C11" C10" C12" 110.5(3) . . ?
O7" C10" C9" 101.8(2) . . ?
C11" C10" C9" 115.1(3) . . ?
C12" C10" C9" 113.5(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C2 1.357(4) . ?
O4 C4 1.365(3) . ?
O4 C7" 1.466(3) . ?
O6 C6 1.356(4) . ?
O7 C7 1.256(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.397(4) . ?
C1 C7'A 1.524(4) . ?
C2 C3 1.421(4) . ?
C3 C4 1.412(4) . ?
C3 C7 1.459(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.398(4) . ?
C5 C9" 1.510(4) . ?
C7 C8 1.513(4) . ?
C8 C9 1.523(5) . ?
C8 C10 1.534(4) . ?
O2' C2' 1.251(4) . ?
O4' C4' 1.221(4) . ?
O6' C6' 1.335(4) . ?
C1' C6' 1.355(4) . ?
C1' C2' 1.430(5) . ?
C1' C7'A 1.537(4) . ?
C2' C3' 1.531(4) . ?
C3' C4' 1.516(5) . ?
C3' C3'B 1.527(6) . ?
C3' C3'A 1.547(5) . ?
C4' C5' 1.507(5) . ?
C5' C6' 1.514(4) . ?
C5' C5'A 1.519(5) . ?
C5' C5'B 1.547(5) . ?
C7'A C8'A 1.457(6) . ?
C8'A C9'A 1.529(13) . ?
C8'A C0'A 1.568(6) . ?
C8'B C9'B 1.557(18) . ?
O7" C7" 1.394(3) . ?
O7" C10" 1.476(4) . ?
C1" C6" 1.382(4) . ?
C1" C2" 1.390(5) . ?
C1" C7" 1.504(4) . ?
C2" C3" 1.378(5) . ?
C3" C4" 1.363(5) . ?
C4" C5" 1.351(6) . ?
C5" C6" 1.408(5) . ?
C7" C8" 1.508(4) . ?
C8" C9" 1.527(4) . ?
C9" C10" 1.543(4) . ?
C10" C11" 1.515(5) . ?
C10" C12" 1.524(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H61 O2' 0.84 1.87 2.675(3) 161 .
O2 H2 O7 0.84 1.64 2.403(3) 150 .
O6' H62 O2 0.84 1.80 2.619(3) 163 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 O2 -177.1(2) . . . . ?
C7'A C1 C2 O2 6.2(4) . . . . ?
C6 C1 C2 C3 3.6(4) . . . . ?
C7'A C1 C2 C3 -173.1(3) . . . . ?
O2 C2 C3 C4 178.5(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
O2 C2 C3 C7 -4.6(4) . . . . ?
C1 C2 C3 C7 174.6(3) . . . . ?
C7" O4 C4 C5 2.6(3) . . . . ?
C7" O4 C4 C3 -178.8(2) . . . . ?
C2 C3 C4 O4 -179.0(2) . . . . ?
C7 C3 C4 O4 4.4(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C7 C3 C4 C5 -177.0(3) . . . . ?
O4 C4 C5 C6 179.9(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
O4 C4 C5 C9" -0.2(4) . . . . ?
C3 C4 C5 C9" -178.7(3) . . . . ?
C2 C1 C6 O6 178.6(3) . . . . ?
C7'A C1 C6 O6 -4.8(4) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C7'A C1 C6 C5 174.1(3) . . . . ?
C4 C5 C6 O6 179.1(2) . . . . ?
C9" C5 C6 O6 -0.8(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C9" C5 C6 C1 -179.8(3) . . . . ?
C4 C3 C7 O7 -175.6(3) . . . . ?
C2 C3 C7 O7 7.9(4) . . . . ?
C4 C3 C7 C8 5.3(5) . . . . ?
C2 C3 C7 C8 -171.2(3) . . . . ?
O7 C7 C8 C9 86.6(3) . . . . ?
C3 C7 C8 C9 -94.3(4) . . . . ?
O7 C7 C8 C10 -35.7(4) . . . . ?
C3 C7 C8 C10 143.4(3) . . . . ?
C6' C1' C2' O2' -163.8(3) . . . . ?
C7'A C1' C2' O2' 15.1(4) . . . . ?
C6' C1' C2' C3' 18.6(4) . . . . ?
C7'A C1' C2' C3' -162.5(3) . . . . ?
O2' C2' C3' C4' 156.6(3) . . . . ?
C1' C2' C3' C4' -25.7(4) . . . . ?
O2' C2' C3' C3'B 31.5(4) . . . . ?
C1' C2' C3' C3'B -150.8(3) . . . . ?
O2' C2' C3' C3'A -88.3(4) . . . . ?
C1' C2' C3' C3'A 89.4(4) . . . . ?
C3'B C3' C4' O4' -31.1(4) . . . . ?
C2' C3' C4' O4' -156.4(3) . . . . ?
C3'A C3' C4' O4' 88.2(4) . . . . ?
C3'B C3' C4' C5' 151.5(3) . . . . ?
C2' C3' C4' C5' 26.1(4) . . . . ?
C3'A C3' C4' C5' -89.3(4) . . . . ?
O4' C4' C5' C6' 163.6(3) . . . . ?
C3' C4' C5' C6' -18.9(4) . . . . ?
O4' C4' C5' C5'A 38.5(4) . . . . ?
C3' C4' C5' C5'A -144.0(3) . . . . ?
O4' C4' C5' C5'B -79.6(4) . . . . ?
C3' C4' C5' C5'B 97.9(4) . . . . ?
C2' C1' C6' O6' 171.0(3) . . . . ?
C7'A C1' C6' O6' -7.9(5) . . . . ?
C2' C1' C6' C5' -10.5(5) . . . . ?
C7'A C1' C6' C5' 170.7(3) . . . . ?
C4' C5' C6' O6' -170.9(3) . . . . ?
C5'A C5' C6' O6' -47.1(4) . . . . ?
C5'B C5' C6' O6' 71.1(4) . . . . ?
C4' C5' C6' C1' 10.4(5) . . . . ?
C5'A C5' C6' C1' 134.2(4) . . . . ?
C5'B C5' C6' C1' -107.6(4) . . . . ?
C2 C1 C7'A C8'A 115.6(4) . . . . ?
C6 C1 C7'A C8'A -60.8(5) . . . . ?
C2 C1 C7'A C1' -95.7(4) . . . . ?
C6 C1 C7'A C1' 87.8(4) . . . . ?
C6' C1' C7'A C8'A -126.2(4) . . . . ?
C2' C1' C7'A C8'A 55.0(5) . . . . ?
C6' C1' C7'A C1 85.6(4) . . . . ?
C2' C1' C7'A C1 -93.2(4) . . . . ?
C1 C7'A C8'A C9'A -40.7(7) . . . . ?
C1' C7'A C8'A C9'A 172.2(5) . . . . ?
C1 C7'A C8'A C0'A -162.9(4) . . . . ?
C1' C7'A C8'A C0'A 50.0(6) . . . . ?
C6" C1" C2" C3" 1.4(5) . . . . ?
C7" C1" C2" C3" -179.8(3) . . . . ?
C1" C2" C3" C4" 0.1(6) . . . . ?
C2" C3" C4" C5" -1.2(6) . . . . ?
C3" C4" C5" C6" 0.9(6) . . . . ?
C2" C1" C6" C5" -1.6(5) . . . . ?
C7" C1" C6" C5" 179.6(3) . . . . ?
C4" C5" C6" C1" 0.5(6) . . . . ?
C10" O7" C7" O4 -95.4(3) . . . . ?
C10" O7" C7" C1" 150.1(2) . . . . ?
C10" O7" C7" C8" 20.8(3) . . . . ?
C4 O4 C7" O7" 72.3(3) . . . . ?
C4 O4 C7" C1" -167.9(2) . . . . ?
C4 O4 C7" C8" -42.3(3) . . . . ?
C6" C1" C7" O7" -2.1(4) . . . . ?
C2" C1" C7" O7" 179.1(3) . . . . ?
C6" C1" C7" O4 -119.6(3) . . . . ?
C2" C1" C7" O4 61.7(3) . . . . ?
C6" C1" C7" C8" 120.9(3) . . . . ?
C2" C1" C7" C8" -57.9(4) . . . . ?
O7" C7" C8" C9" -42.2(3) . . . . ?
O4 C7" C8" C9" 74.4(3) . . . . ?
C1" C7" C8" C9" -168.4(2) . . . . ?
C4 C5 C9" C8" 36.4(3) . . . . ?
C6 C5 C9" C8" -143.7(3) . . . . ?
C4 C5 C9" C10" -72.7(3) . . . . ?
C6 C5 C9" C10" 107.2(3) . . . . ?
C7" C8" C9" C5 -69.8(3) . . . . ?
C7" C8" C9" C10" 46.5(3) . . . . ?
C7" O7" C10" C11" 131.0(3) . . . . ?
C7" O7" C10" C12" -110.0(3) . . . . ?
C7" O7" C10" C9" 9.6(3) . . . . ?
C5 C9" C10" O7" 77.2(3) . . . . ?
C8" C9" C10" O7" -35.4(3) . . . . ?
C5 C9" C10" C11" -38.8(4) . . . . ?
C8" C9" C10" C11" -151.4(3) . . . . ?
C5 C9" C10" C12" -167.4(3) . . . . ?
C8" C9" C10" C12" 79.9(3) . . . . ?
