#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008455.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_2008455
loop_
_publ_author_name
'Kandasamy Chinnakali'
'Hoong-Kun Fun'
'Dipakranjan Mal'
'Sujit Kumar Ghorai'
'Nirmal Kumar Hazra'
'Gur Dayal Nigam'
_publ_section_title
;
 6,11-Dihydroxy-1,4-methano-1,4,4a,12a-tetrahydronaphthacene-5,12-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               778
_journal_paper_doi               10.1107/S0108270199000657
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H14 O4'
_chemical_formula_weight         306.30
_chemical_name_systematic
;
6,11-Dihydroxy-1,4-methano-1,4,4a-tetrahydronaphthacene-5,12-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.110(10)
_cell_angle_beta                 99.2240(10)
_cell_angle_gamma                113.4620(10)
_cell_formula_units_Z            4
_cell_length_a                   10.27820(10)
_cell_length_b                   11.4269(2)
_cell_length_c                   13.5079(2)
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.74
_cell_volume                     1410.87(6)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL96
_computing_publication_material  'SHELXTL96 and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL96
_computing_structure_solution    'SHELXTL96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       'ω scans'
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11615
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.157
_refine_ls_extinction_coef       0.0196(16)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0382P)²+0.5786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5411
_reflns_number_total             8434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5786P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5786P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1410.85(4)
_cod_database_code               2008455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1A .82492(16) .04145(14) .18437(10) .0487(3) Uani d . 1 . . O
H1OA .875(3) -.014(3) .202(2) .103(10) Uiso d . 1 . . H
O2A .6403(2) -.04604(16) -.23196(11) .0623(4) Uani d . 1 . . O
H2OA .668(3) -.110(3) -.263(2) .106(11) Uiso d . 1 . . H
O3A .92880(16) -.12388(14) .16330(10) .0529(4) Uani d . 1 . . O
O4A .7445(2) -.21055(17) -.24813(11) .0748(5) Uani d . 1 . . O
C1A .78283(18) .01552(16) .08232(13) .0356(4) Uani d . 1 . . C
C2A .70989(18) .08782(16) .03811(14) .0377(4) Uani d . 1 . . C
C3A .66188(18) .06486(16) -.06865(14) .0382(4) Uani d . 1 . . C
C4A .6886(2) -.02882(17) -.13132(13) .0404(4) Uani d . 1 . . C
C5A .76227(19) -.09613(16) -.08804(12) .0358(4) Uani d . 1 . . C
C6A .7895(2) -.18821(18) -.15421(14) .0442(4) Uani d . 1 . . C
C7A .8726(2) -.26021(17) -.11143(14) .0400(4) Uani d . 1 . . C
H7AA .954(2) -.240(2) -.1444(16) .053(6) Uiso d . 1 . . H
C8A .7786(2) -.41085(18) -.14002(16) .0439(4) Uani d . 1 . . C
H8AA .761(2) -.441(2) -.2136(17) .051(6) Uiso d . 1 . . H
C9A .6479(2) -.43525(18) -.09336(18) .0464(5) Uani d . 1 . . C
H9AA .552(2) -.451(2) -.1351(17) .060(6) Uiso d . 1 . . H
C10A .6926(2) -.41610(18) .00638(18) .0470(5) Uani d . 1 . . C
H10A .640(3) -.411(2) .0585(18) .063(7) Uiso d . 1 . . H
C11A .8546(2) -.37700(18) .02973(17) .0450(4) Uani d . 1 . . C
H11A .898(2) -.384(2) .0947(16) .049(6) Uiso d . 1 . . H
C12A .92395(19) -.23630(17) .00532(14) .0390(4) Uani d . 1 . . C
H12A 1.031(2) -.2066(19) .0256(16) .049(6) Uiso d . 1 . . H
C13A .88860(18) -.14206(17) .06885(13) .0375(4) Uani d . 1 . . C
C14A .81054(17) -.07338(16) .02150(12) .0337(3) Uani d . 1 . . C
C15A .8682(2) -.4548(2) -.06415(18) .0514(5) Uani d . 1 . . C
H15A .971(2) -.426(2) -.0704(16) .055(6) Uiso d . 1 . . H
H15B .826(2) -.550(2) -.0657(17) .061(6) Uiso d . 1 . . H
C16A .6862(2) .18234(19) .09956(17) .0472(4) Uani d . 1 . . C
H16A .725(2) .198(2) .1723(18) .059(6) Uiso d . 1 . . H
C17A .6161(2) .2493(2) .0545(2) .0562(5) Uani d . 1 . . C
H17A .601(3) .316(2) .0969(19) .072(7) Uiso d . 1 . . H
C18A .5662(2) .2249(2) -.05053(19) .0546(5) Uani d . 1 . . C
H18A .516(3) .274(2) -.0817(19) .073(7) Uiso d . 1 . . H
C19A .5887(2) .13462(19) -.11210(18) .0488(5) Uani d . 1 . . C
H19A .555(2) .117(2) -.1829(17) .051(6) Uiso d . 1 . . H
O1B .98543(16) .33399(17) .31208(11) .0570(4) Uani d . 1 . . O
H1OB .965(4) .238(4) .331(3) .147(15) Uiso d . 1 . . H
O2B 1.34536(19) .69521(17) .65230(14) .0657(5) Uani d . 1 . . O
H2OB 1.358(4) .649(3) .706(3) .114(12) Uiso d . 1 . . H
O3B .99428(17) .15629(15) .40608(12) .0659(4) Uani d . 1 . . O
O4B 1.33590(19) .51113(18) .74396(11) .0696(5) Uani d . 1 . . O
C1B 1.07679(19) .4179(2) .39668(14) .0439(4) Uani d . 1 . . C
C2B 1.1235(2) .5531(2) .39413(15) .0466(4) Uani d . 1 . . C
C3B 1.2170(2) .6455(2) .48121(16) .0474(5) Uani d . 1 . . C
C4B 1.2603(2) .6025(2) .57084(15) .0459(4) Uani d . 1 . . C
C5B 1.21912(19) .47163(19) .57174(13) .0411(4) Uani d . 1 . . C
C6B 1.2683(2) .4312(2) .66283(14) .0486(5) Uani d . 1 . . C
C7B 1.2472(2) .2938(2) .66103(16) .0522(5) Uani d . 1 . . C
H7BA 1.209(3) .267(2) .721(2) .073(7) Uiso d . 1 . . H
C8B 1.3984(3) .2861(2) .67137(18) .0587(6) Uani d . 1 . . C
H8BA 1.458(3) .319(2) .739(2) .070(7) Uiso d . 1 . . H
C9B 1.4607(3) .3451(3) .58592(19) .0607(6) Uani d . 1 . . C
H9BA 1.535(3) .430(3) .593(2) .080(8) Uiso d . 1 . . H
C10B 1.3820(3) .2640(3) .50010(19) .0635(6) Uani d . 1 . . C
H10B 1.386(3) .282(3) .432(2) .081(8) Uiso d . 1 . . H
C11B 1.2672(3) .1488(3) .5265(2) .0656(6) Uani d . 1 . . C
H11B 1.222(3) .072(3) .478(2) .088(9) Uiso d . 1 . . H
C12B 1.1549(2) .1944(2) .56316(17) .0530(5) Uani d . 1 . . C
H12B 1.074(3) .121(2) .5791(18) .064(7) Uiso d . 1 . . H
C13B 1.0846(2) .2394(2) .47917(15) .0472(4) Uani d . 1 . . C
C14B 1.12606(18) .37685(19) .48168(13) .0400(4) Uani d . 1 . . C
C15B 1.3485(4) .1424(3) .6299(2) .0744(7) Uani d . 1 . . C
H15C 1.284(4) .079(3) .663(3) .106(11) Uiso d . 1 . . H
H15D 1.431(3) .120(3) .619(2) .092(9) Uiso d . 1 . . H
C16B 1.0794(3) .5956(3) .30584(19) .0627(6) Uani d . 1 . . C
H16B 1.014(3) .527(3) .243(2) .089(9) Uiso d . 1 . . H
C17B 1.1303(4) .7257(3) .3048(2) .0788(8) Uani d . 1 . . C
H17B 1.096(3) .756(3) .242(3) .104(10) Uiso d . 1 . . H
C18B 1.2240(4) .8159(3) .3896(3) .0809(9) Uani d . 1 . . C
H18B 1.267(3) .907(3) .392(2) .084(9) Uiso d . 1 . . H
C19B 1.2658(3) .7782(3) .4775(2) .0662(6) Uani d . 1 . . C
H19B 1.328(3) .835(2) .5364(19) .062(7) Uiso d . 1 . . H
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_publ_flag
O1A C1A C14A 122.63(16) ?
O1A C1A C2A 116.32(16) ?
C14A C1A C2A 121.03(15) ?
C3A C2A C16A 119.36(17) ?
C3A C2A C1A 119.32(16) ?
C16A C2A C1A 121.32(17) ?
C2A C3A C19A 119.39(18) ?
C2A C3A C4A 119.50(16) ?
C19A C3A C4A 121.10(17) ?
O2A C4A C5A 122.68(17) ?
O2A C4A C3A 116.53(16) ?
C5A C4A C3A 120.78(16) ?
C4A C5A C14A 119.74(16) ?
C4A C5A C6A 119.06(16) ?
C14A C5A C6A 121.20(16) ?
O4A C6A C5A 121.26(18) ?
O4A C6A C7A 117.65(17) ?
C5A C6A C7A 121.09(16) ?
C6A C7A C12A 117.79(15) ?
C6A C7A C8A 111.26(15) ?
C12A C7A C8A 103.06(15) ?
C9A C8A C15A 100.64(17) ?
C9A C8A C7A 105.25(15) ?
C15A C8A C7A 99.63(15) ?
C10A C9A C8A 107.79(17) ?
C9A C10A C11A 107.76(18) ?
C10A C11A C15A 100.55(17) ?
C10A C11A C12A 105.18(15) ?
C15A C11A C12A 99.83(16) ?
C13A C12A C7A 118.01(15) ?
C13A C12A C11A 112.18(15) ?
C7A C12A C11A 102.70(15) ?
O3A C13A C14A 121.07(17) ?
O3A C13A C12A 117.96(16) ?
C14A C13A C12A 120.97(15) ?
C1A C14A C5A 119.60(15) ?
C1A C14A C13A 119.51(15) ?
C5A C14A C13A 120.90(15) ?
C8A C15A C11A 94.33(15) yes
C17A C16A C2A 119.6(2) ?
C16A C17A C18A 121.1(2) ?
C19A C18A C17A 120.6(2) ?
C18A C19A C3A 119.9(2) ?
O1B C1B C14B 122.28(19) ?
O1B C1B C2B 116.70(18) ?
C14B C1B C2B 121.01(17) ?
C3B C2B C16B 119.4(2) ?
C3B C2B C1B 119.27(18) ?
C16B C2B C1B 121.3(2) ?
C19B C3B C2B 119.1(2) ?
C19B C3B C4B 121.5(2) ?
C2B C3B C4B 119.42(19) ?
O2B C4B C5B 122.4(2) ?
O2B C4B C3B 116.5(2) ?
C5B C4B C3B 121.06(18) ?
C4B C5B C14B 119.48(18) ?
C4B C5B C6B 119.77(17) ?
C14B C5B C6B 120.75(18) ?
O4B C6B C5B 121.0(2) ?
O4B C6B C7B 117.91(19) ?
C5B C6B C7B 120.97(17) ?
C6B C7B C12B 117.41(18) ?
C6B C7B C8B 109.72(19) ?
C12B C7B C8B 102.78(18) ?
C9B C8B C15B 100.9(2) ?
C9B C8B C7B 105.50(18) ?
C15B C8B C7B 100.5(2) ?
C10B C9B C8B 107.3(2) ?
C9B C10B C11B 107.7(2) ?
C10B C11B C15B 100.7(2) ?
C10B C11B C12B 107.36(19) ?
C15B C11B C12B 99.6(2) ?
C13B C12B C7B 118.05(19) ?
C13B C12B C11B 110.25(18) ?
C7B C12B C11B 102.28(18) ?
O3B C13B C14B 121.41(19) ?
O3B C13B C12B 118.1(2) ?
C14B C13B C12B 120.40(17) ?
C1B C14B C5B 119.59(18) ?
C1B C14B C13B 119.61(17) ?
C5B C14B C13B 120.79(17) ?
C8B C15B C11B 93.2(2) yes
C17B C16B C2B 119.8(3) ?
C16B C17B C18B 120.6(3) ?
C19B C18B C17B 121.2(3) ?
C18B C19B C3B 119.9(3) ?
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
O1A C1A . 1.340(2) yes
O2A C4A . 1.335(2) yes
O3A C13A . 1.244(2) yes
O4A C6A . 1.240(2) yes
C1A C14A . 1.384(2) ?
C1A C2A . 1.434(2) ?
C2A C3A . 1.407(2) ?
C2A C16A . 1.413(3) ?
C3A C19A . 1.408(3) ?
C3A C4A . 1.433(3) ?
C4A C5A . 1.387(2) ?
C5A C14A . 1.443(2) ?
C5A C6A . 1.449(2) ?
C6A C7A . 1.498(3) ?
C7A C12A . 1.538(3) ?
C7A C8A . 1.569(3) ?
C8A C9A . 1.513(3) ?
C8A C15A . 1.525(3) ?
C9A C10A . 1.316(3) yes
C10A C11A . 1.510(3) ?
C11A C15A . 1.528(3) ?
C11A C12A . 1.574(3) ?
C12A C13A . 1.498(3) ?
C13A C14A . 1.453(2) ?
C16A C17A . 1.369(3) ?
C17A C18A . 1.386(3) ?
C18A C19A . 1.370(3) ?
O1B C1B . 1.346(2) yes
O2B C4B . 1.343(2) yes
O3B C13B . 1.242(2) yes
O4B C6B . 1.247(2) yes
C1B C14B . 1.383(3) ?
C1B C2B . 1.429(3) ?
C2B C3B . 1.410(3) ?
C2B C16B . 1.411(3) ?
C3B C19B . 1.404(3) ?
C3B C4B . 1.426(3) ?
C4B C5B . 1.384(3) ?
C5B C14B . 1.445(2) ?
C5B C6B . 1.446(3) ?
C6B C7B . 1.494(3) ?
C7B C12B . 1.535(3) ?
C7B C8B . 1.576(3) ?
C8B C9B . 1.502(3) ?
C8B C15B . 1.521(4) ?
C9B C10B . 1.316(3) yes
C10B C11B . 1.500(4) ?
C11B C15B . 1.533(4) ?
C11B C12B . 1.567(3) ?
C12B C13B . 1.494(3) ?
C13B C14B . 1.449(3) ?
C16B C17B . 1.367(4) ?
C17B C18B . 1.381(4) ?
C18B C19B . 1.368(4) ?
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
O1A H1OA O3A 1_555 0.99(3) 1.63(3) 2.526(2) 148(2) yes
O1B H1OB O3B 1_555 1.10(4) 1.52(4) 2.530(2) 149(4) yes
O2A H2OA O4A 1_555 0.96(3) 1.64(3) 2.514(3) 148(2) yes
O2B H2OB O4B 1_555 0.96(4) 1.65(3) 2.529(3) 150(3) yes
C7B H7BA O3A 2_756 0.98(3) 2.56(3) 3.498(3) 161(2) no
C9A H9A O4B 1_444 0.99(2) 2.39(2) 3.373(3) 172(2) no
C10B H10B O4A 2_755 0.97(3) 2.50(3) 3.340(3) 145(3) no
C17A H17A O4B 2_766 0.98(3) 2.56(2) 3.472(3) 154(2) 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
_geom_torsion_publ_flag
O1A C1A C2A C3A -179.59(15) ?
C14A C1A C2A C3A 2.0(2) ?
O1A C1A C2A C16A 0.9(2) ?
C14A C1A C2A C16A -177.53(16) ?
C16A C2A C3A C19A -1.2(3) ?
C1A C2A C3A C19A 179.22(16) ?
C16A C2A C3A C4A 178.61(17) ?
C1A C2A C3A C4A -0.9(2) ?
C2A C3A C4A O2A 179.98(16) ?
C19A C3A C4A O2A -0.2(3) ?
C2A C3A C4A C5A -0.6(3) ?
C19A C3A C4A C5A 179.26(17) ?
O2A C4A C5A C14A -179.53(17) ?
C3A C4A C5A C14A 1.1(3) ?
O2A C4A C5A C6A 0.6(3) ?
C3A C4A C5A C6A -178.83(16) ?
C4A C5A C6A O4A -2.2(3) ?
C14A C5A C6A O4A 177.94(19) ?
C4A C5A C6A C7A 178.08(17) ?
C14A C5A C6A C7A -1.8(3) ?
O4A C6A C7A C12A -177.91(18) ?
C5A C6A C7A C12A 1.8(3) ?
O4A C6A C7A C8A -59.3(2) ?
C5A C6A C7A C8A 120.48(19) ?
C6A C7A C8A C9A -60.5(2) ?
C12A C7A C8A C9A 66.7(2) yes
C6A C7A C8A C15A -164.37(16) ?
C12A C7A C8A C15A -37.2(2) yes
C15A C8A C9A C10A 32.1(2) yes
C7A C8A C9A C10A -71.1(2) yes
C8A C9A C10A C11A 0.6(2) yes
C9A C10A C11A C15A -32.9(2) yes
C9A C10A C11A C12A 70.4(2) yes
C6A C7A C12A C13A -0.4(2) ?
C8A C7A C12A C13A -123.26(16) ?
C6A C7A C12A C11A 123.56(17) ?
C8A C7A C12A C11A 0.7(2) yes
C10A C11A C12A C13A 59.9(2) ?
C15A C11A C12A C13A 163.76(15) ?
C10A C11A C12A C7A -67.8(2) yes
C15A C11A C12A C7A 36.0(2) yes
C7A C12A C13A O3A 179.22(16) ?
C11A C12A C13A O3A 60.2(2) ?
C7A C12A C13A C14A -1.2(2) ?
C11A C12A C13A C14A -120.24(17) ?
O1A C1A C14A C5A -179.83(15) ?
C2A C1A C14A C5A -1.5(2) ?
O1A C1A C14A C13A -0.2(2) ?
C2A C1A C14A C13A 178.16(15) ?
C4A C5A C14A C1A 0.0(2) ?
C6A C5A C14A C1A 179.88(16) ?
C4A C5A C14A C13A -179.69(16) ?
C6A C5A C14A C13A 0.2(2) ?
O3A C13A C14A C1A 1.2(2) ?
C12A C13A C14A C1A -178.37(15) ?
O3A C13A C14A C5A -179.10(16) ?
C12A C13A C14A C5A 1.3(2) ?
C9A C8A C15A C11A -48.6(2) yes
C7A C8A C15A C11A 59.0(2) yes
C10A C11A C15A C8A 49.0(2) yes
C12A C11A C15A C8A -58.6(2) yes
C3A C2A C16A C17A 0.5(3) ?
C1A C2A C16A C17A -179.98(18) ?
C2A C16A C17A C18A 0.8(3) ?
C16A C17A C18A C19A -1.4(3) ?
C17A C18A C19A C3A 0.6(3) ?
C2A C3A C19A C18A 0.7(3) ?
C4A C3A C19A C18A -179.16(18) ?
O1B C1B C2B C3B 178.79(16) ?
C14B C1B C2B C3B -2.4(3) ?
O1B C1B C2B C16B -2.1(3) ?
C14B C1B C2B C16B 176.79(18) ?
C16B C2B C3B C19B -0.9(3) ?
C1B C2B C3B C19B 178.29(18) ?
C16B C2B C3B C4B 179.34(19) ?
C1B C2B C3B C4B -1.5(3) ?
C19B C3B C4B O2B 2.5(3) ?
C2B C3B C4B O2B -177.76(17) ?
C19B C3B C4B C5B -175.88(19) ?
C2B C3B C4B C5B 3.9(3) ?
O2B C4B C5B C14B 179.32(17) ?
C3B C4B C5B C14B -2.4(3) ?
O2B C4B C5B C6B -0.1(3) ?
C3B C4B C5B C6B 178.15(17) ?
C4B C5B C6B O4B 6.9(3) ?
C14B C5B C6B O4B -172.49(18) ?
C4B C5B C6B C7B -169.57(18) ?
C14B C5B C6B C7B 11.0(3) ?
O4B C6B C7B C12B 175.87(19) ?
C5B C6B C7B C12B -7.5(3) ?
O4B C6B C7B C8B -67.3(2) ?
C5B C6B C7B C8B 109.3(2) ?
C6B C7B C8B C9B -55.9(2) ?
C12B C7B C8B C9B 69.8(2) yes
C6B C7B C8B C15B -160.36(19) ?
C12B C7B C8B C15B -34.7(2) yes
C15B C8B C9B C10B 34.1(3) yes
C7B C8B C9B C10B -70.2(2) yes
C8B C9B C10B C11B -0.7(3) yes
C9B C10B C11B C15B -32.6(3) yes
C9B C10B C11B C12B 71.1(2) yes
C6B C7B C12B C13B -3.9(3) ?
C8B C7B C12B C13B -124.4(2) ?
C6B C7B C12B C11B 117.3(2) ?
C8B C7B C12B C11B -3.2(2) yes
C10B C11B C12B C13B 61.7(2) ?
C15B C11B C12B C13B 166.2(2) ?
C10B C11B C12B C7B -64.6(2) yes
C15B C11B C12B C7B 39.8(2) yes
C7B C12B C13B O3B -170.29(19) ?
C11B C12B C13B O3B 72.7(2) ?
C7B C12B C13B C14B 12.2(3) ?
C11B C12B C13B C14B -104.7(2) ?
O1B C1B C14B C5B -177.38(16) ?
C2B C1B C14B C5B 3.8(3) ?
O1B C1B C14B C13B 3.0(3) ?
C2B C1B C14B C13B -175.73(16) ?
C4B C5B C14B C1B -1.5(3) ?
C6B C5B C14B C1B 177.97(17) ?
C4B C5B C14B C13B 178.12(17) ?
C6B C5B C14B C13B -2.5(3) ?
O3B C13B C14B C1B -7.1(3) ?
C12B C13B C14B C1B 170.23(18) ?
O3B C13B C14B C5B 173.29(18) ?
C12B C13B C14B C5B -9.3(3) ?
C9B C8B C15B C11B -49.9(2) yes
C7B C8B C15B C11B 58.3(2) yes
C10B C11B C15B C8B 49.4(2) yes
C12B C11B C15B C8B -60.5(2) yes
C3B C2B C16B C17B 1.5(3) ?
C1B C2B C16B C17B -177.7(2) ?
C2B C16B C17B C18B -0.3(4) ?
C16B C17B C18B C19B -1.5(5) ?
C17B C18B C19B C3B 2.1(4) ?
C2B C3B C19B C18B -0.9(3) ?
C4B C3B C19B C18B 178.9(2) ?
