#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150642.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_7150642
loop_
_publ_author_name
'Shkoor, Mohanad'
'Riahi, Abdolmajid'
'Fatunsin, Olumide'
'Hussain, Ibrar'
'Yawer, Mirza A.'
'Lubbe, Mathias'
'Reim, Stefanie'
'Reinke, Helmut'
'Fischer, Christine'
'Langer, Peter'
_publ_section_title
;
 Diversity-oriented synthesis of 1-hydroxy-2,4-benzodioates by
 regioselective [3+3] cyclocondensations of
 1,3-bis(silyloxy)-1,3-butadienes with 3-alkoxy- and
 3-silyloxy-2-alkoxycarbonyl-2-en-1-ones
;
_journal_issue                   10
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2182
_journal_page_last               2186
_journal_paper_doi               10.1039/b900542k
_journal_volume                  7
_journal_year                    2009
_chemical_formula_moiety         'C12 H14 O4'
_chemical_formula_sum            'C12 H14 O4'
_chemical_formula_weight         222.23
_chemical_melting_point          383
_chemical_name_systematic
;
Dimethyl 4-hydroxy-2,5-dimethylisophthalate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.052(4)
_cell_angle_beta                 78.918(3)
_cell_angle_gamma                81.775(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4507(4)
_cell_length_b                   10.6081(6)
_cell_length_c                   14.7549(9)
_cell_measurement_reflns_used    5857
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.2
_cell_volume                     1109.24(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29877
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.1306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                4253
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900542k.txt
_cod_data_source_block           mr285c2(7b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1 '
_cod_database_code               7150642
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1A O 0.16816(16) 0.00936(10) 0.23000(8) 0.0415(3) Uani 1 1 d . . .
O2A O 0.11390(14) 0.15441(10) 0.10046(7) 0.0355(2) Uani 1 1 d . . .
O3A O -0.02910(16) 0.06161(11) 0.38342(8) 0.0397(3) Uani 1 1 d . . .
H3A H 0.048(3) 0.015(2) 0.3387(18) 0.093(8) Uiso 1 1 d . . .
O4A O -0.05036(17) 0.64562(11) 0.14344(9) 0.0493(3) Uani 1 1 d . . .
C1A C 0.05038(16) 0.22743(13) 0.24460(9) 0.0250(3) Uani 1 1 d . . .
C2A C -0.02730(17) 0.18840(14) 0.34048(10) 0.0272(3) Uani 1 1 d . . .
C3A C -0.10735(17) 0.27928(15) 0.39579(10) 0.0295(3) Uani 1 1 d . . .
C4A C -0.09869(17) 0.40867(14) 0.35436(10) 0.0289(3) Uani 1 1 d . . .
H4A H -0.1490 0.4719 0.3914 0.035 Uiso 1 1 calc R . .
C5A C -0.01899(17) 0.45187(14) 0.25984(10) 0.0269(3) Uani 1 1 d . . .
C6A C 0.05835(16) 0.36098(13) 0.20315(9) 0.0238(3) Uani 1 1 d . . .
C7A C 0.11896(17) 0.12118(14) 0.19200(10) 0.0289(3) Uani 1 1 d . . .
C8A C 0.1845(2) 0.05515(17) 0.04538(12) 0.0442(4) Uani 1 1 d . . .
H8A1 H 0.3165 0.0330 0.0464 0.066 Uiso 1 1 calc R . .
H8A2 H 0.1644 0.0880 -0.0198 0.066 Uiso 1 1 calc R . .
H8A3 H 0.1204 -0.0226 0.0724 0.066 Uiso 1 1 calc R . .
C9A C -0.1967(2) 0.23433(17) 0.49661(10) 0.0395(4) Uani 1 1 d . . .
H9A1 H -0.2602 0.3096 0.5221 0.059 Uiso 1 1 calc R . .
H9A2 H -0.1024 0.1907 0.5343 0.059 Uiso 1 1 calc R . .
H9A3 H -0.2857 0.1735 0.4989 0.059 Uiso 1 1 calc R . .
C10A C -0.02365(19) 0.59555(15) 0.22307(11) 0.0332(3) Uani 1 1 d . . .
C11A C 0.0011(2) 0.67879(16) 0.28921(13) 0.0461(4) Uani 1 1 d . . .
H11A H 0.0379 0.7630 0.2527 0.069 Uiso 1 1 calc R . .
H11B H 0.0965 0.6351 0.3262 0.069 Uiso 1 1 calc R . .
H11C H -0.1151 0.6925 0.3318 0.069 Uiso 1 1 calc R . .
C12A C 0.15963(18) 0.40470(14) 0.10413(10) 0.0296(3) Uani 1 1 d . . .
H12A H 0.0774 0.4098 0.0587 0.044 Uiso 1 1 calc R . .
H12B H 0.2669 0.3421 0.0915 0.044 Uiso 1 1 calc R . .
H12C H 0.2003 0.4905 0.0981 0.044 Uiso 1 1 calc R . .
O1B O 0.51216(16) 0.62820(10) 0.29360(8) 0.0401(3) Uani 1 1 d . . .
O2B O 0.46994(14) 0.60212(9) 0.15312(7) 0.0353(3) Uani 1 1 d . . .
O3B O 0.37649(15) 0.44669(12) 0.43018(8) 0.0386(3) Uani 1 1 d . . .
H3B H 0.422(3) 0.526(2) 0.3989(15) 0.068(7) Uiso 1 1 d . . .
O4B O 0.59552(16) 0.11525(11) 0.10249(7) 0.0411(3) Uani 1 1 d . . .
C1B C 0.49787(16) 0.41331(13) 0.27126(9) 0.0234(3) Uani 1 1 d . . .
C2B C 0.42553(17) 0.36706(14) 0.36682(10) 0.0264(3) Uani 1 1 d . . .
C3B C 0.39943(17) 0.23598(14) 0.40133(9) 0.0267(3) Uani 1 1 d . . .
C4B C 0.46002(17) 0.15226(13) 0.33957(9) 0.0260(3) Uani 1 1 d . . .
H4B H 0.4457 0.0625 0.3619 0.031 Uiso 1 1 calc R . .
C5B C 0.54177(16) 0.19365(13) 0.24536(9) 0.0229(3) Uani 1 1 d . . .
C6B C 0.56220(15) 0.32647(13) 0.20928(9) 0.0220(3) Uani 1 1 d . . .
C7B C 0.49839(18) 0.55660(14) 0.24124(10) 0.0288(3) Uani 1 1 d . . .
C8B C 0.4715(3) 0.74124(15) 0.11885(13) 0.0496(4) Uani 1 1 d . . .
H8B1 H 0.3855 0.7872 0.1627 0.074 Uiso 1 1 calc R . .
H8B2 H 0.4343 0.7654 0.0565 0.074 Uiso 1 1 calc R . .
H8B3 H 0.5957 0.7651 0.1141 0.074 Uiso 1 1 calc R . .
C9B C 0.3108(2) 0.19020(17) 0.50181(10) 0.0373(4) Uani 1 1 d . . .
H9B1 H 0.2915 0.0983 0.5119 0.056 Uiso 1 1 calc R . .
H9B2 H 0.1921 0.2418 0.5145 0.056 Uiso 1 1 calc R . .
H9B3 H 0.3909 0.2007 0.5445 0.056 Uiso 1 1 calc R . .
C10B C 0.60144(18) 0.09275(14) 0.18641(10) 0.0280(3) Uani 1 1 d . . .
C11B C 0.6695(2) -0.04173(15) 0.23495(12) 0.0410(4) Uani 1 1 d . . .
H11D H 0.5643 -0.0905 0.2654 0.061 Uiso 1 1 calc R . .
H11E H 0.7408 -0.0347 0.2826 0.061 Uiso 1 1 calc R . .
H11F H 0.7477 -0.0873 0.1883 0.061 Uiso 1 1 calc R . .
C12B C 0.66454(17) 0.37279(14) 0.11083(9) 0.0263(3) Uani 1 1 d . . .
H12D H 0.7541 0.3023 0.0921 0.039 Uiso 1 1 calc R . .
H12E H 0.7289 0.4474 0.1102 0.039 Uiso 1 1 calc R . .
H12F H 0.5769 0.3986 0.0666 0.039 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
C7A O2A C8A 116.68(12) . . ?
C2A O3A H3A 104.6(14) . . ?
C2A C1A C6A 120.52(12) . . ?
C2A C1A C7A 116.08(12) . . ?
C6A C1A C7A 123.39(12) . . ?
O3A C2A C3A 116.47(13) . . ?
O3A C2A C1A 122.01(13) . . ?
C3A C2A C1A 121.52(13) . . ?
C4A C3A C2A 117.11(13) . . ?
C4A C3A C9A 122.72(13) . . ?
C2A C3A C9A 120.17(14) . . ?
C3A C4A C5A 123.24(13) . . ?
C3A C4A H4A 118.4 . . ?
C5A C4A H4A 118.4 . . ?
C6A C5A C4A 119.94(13) . . ?
C6A C5A C10A 122.41(13) . . ?
C4A C5A C10A 117.64(12) . . ?
C5A C6A C1A 117.57(12) . . ?
C5A C6A C12A 120.77(12) . . ?
C1A C6A C12A 121.48(12) . . ?
O1A C7A O2A 121.90(13) . . ?
O1A C7A C1A 123.49(13) . . ?
O2A C7A C1A 114.52(12) . . ?
O2A C8A H8A1 109.5 . . ?
O2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
O2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C3A C9A H9A1 109.5 . . ?
C3A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C3A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
O4A C10A C5A 122.19(14) . . ?
O4A C10A C11A 120.14(14) . . ?
C5A C10A C11A 117.65(13) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C6A C12A H12A 109.5 . . ?
C6A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C6A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C7B O2B C8B 116.42(12) . . ?
C2B O3B H3B 105.1(13) . . ?
C2B C1B C6B 120.89(12) . . ?
C2B C1B C7B 115.85(12) . . ?
C6B C1B C7B 123.26(12) . . ?
O3B C2B C3B 116.32(12) . . ?
O3B C2B C1B 122.36(12) . . ?
C3B C2B C1B 121.31(12) . . ?
C4B C3B C2B 117.05(12) . . ?
C4B C3B C9B 122.47(13) . . ?
C2B C3B C9B 120.48(13) . . ?
C3B C4B C5B 123.14(13) . . ?
C3B C4B H4B 118.4 . . ?
C5B C4B H4B 118.4 . . ?
C4B C5B C6B 120.00(12) . . ?
C4B C5B C10B 117.57(12) . . ?
C6B C5B C10B 122.42(12) . . ?
C5B C6B C1B 117.39(11) . . ?
C5B C6B C12B 121.29(12) . . ?
C1B C6B C12B 121.09(12) . . ?
O1B C7B O2B 122.34(13) . . ?
O1B C7B C1B 123.92(13) . . ?
O2B C7B C1B 113.60(12) . . ?
O2B C8B H8B1 109.5 . . ?
O2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
O2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C3B C9B H9B1 109.5 . . ?
C3B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C3B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
O4B C10B C5B 122.50(13) . . ?
O4B C10B C11B 119.94(13) . . ?
C5B C10B C11B 117.56(12) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C12B H12D 109.5 . . ?
C6B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C6B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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
O1A C7A 1.2298(17) . ?
O2A C7A 1.3238(17) . ?
O2A C8A 1.4514(18) . ?
O3A C2A 1.3530(17) . ?
O3A H3A 0.96(3) . ?
O4A C10A 1.2174(18) . ?
C1A C2A 1.4139(19) . ?
C1A C6A 1.4164(19) . ?
C1A C7A 1.4861(19) . ?
C2A C3A 1.397(2) . ?
C3A C4A 1.377(2) . ?
C3A C9A 1.509(2) . ?
C4A C5A 1.407(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.4066(19) . ?
C5A C10A 1.497(2) . ?
C6A C12A 1.5139(19) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A C11A 1.506(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
O1B C7B 1.2248(17) . ?
O2B C7B 1.3282(17) . ?
O2B C8B 1.4498(18) . ?
O3B C2B 1.3621(17) . ?
O3B H3B 0.94(2) . ?
O4B C10B 1.2156(17) . ?
C1B C2B 1.4117(19) . ?
C1B C6B 1.4134(18) . ?
C1B C7B 1.4852(19) . ?
C2B C3B 1.397(2) . ?
C3B C4B 1.3831(19) . ?
C3B C9B 1.5043(19) . ?
C4B C5B 1.4048(18) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.4091(18) . ?
C5B C10B 1.4942(19) . ?
C6B C12B 1.5147(18) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B C11B 1.510(2) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
O3B H3B O1B 0.94(2) 1.76(2) 2.6124(16) 149.6(19) .
O3A H3A O1A 0.96(3) 1.69(3) 2.5772(16) 151(2) .
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
C6A C1A C2A O3A -176.77(11) . . . . ?
C7A C1A C2A O3A 3.87(18) . . . . ?
C6A C1A C2A C3A 3.57(18) . . . . ?
C7A C1A C2A C3A -175.78(11) . . . . ?
O3A C2A C3A C4A 176.96(11) . . . . ?
C1A C2A C3A C4A -3.36(18) . . . . ?
O3A C2A C3A C9A -2.47(18) . . . . ?
C1A C2A C3A C9A 177.20(12) . . . . ?
C2A C3A C4A C5A 1.90(19) . . . . ?
C9A C3A C4A C5A -178.68(12) . . . . ?
C3A C4A C5A C6A -0.59(19) . . . . ?
C3A C4A C5A C10A 178.31(12) . . . . ?
C4A C5A C6A C1A 0.65(17) . . . . ?
C10A C5A C6A C1A -178.19(11) . . . . ?
C4A C5A C6A C12A -174.52(11) . . . . ?
C10A C5A C6A C12A 6.64(18) . . . . ?
C2A C1A C6A C5A -2.11(17) . . . . ?
C7A C1A C6A C5A 177.20(11) . . . . ?
C2A C1A C6A C12A 173.02(11) . . . . ?
C7A C1A C6A C12A -7.67(18) . . . . ?
C8A O2A C7A O1A -5.21(19) . . . . ?
C8A O2A C7A C1A 178.22(11) . . . . ?
C2A C1A C7A O1A -25.06(18) . . . . ?
C6A C1A C7A O1A 155.60(13) . . . . ?
C2A C1A C7A O2A 151.44(11) . . . . ?
C6A C1A C7A O2A -27.90(17) . . . . ?
C6A C5A C10A O4A 37.4(2) . . . . ?
C4A C5A C10A O4A -141.49(14) . . . . ?
C6A C5A C10A C11A -144.22(14) . . . . ?
C4A C5A C10A C11A 36.91(17) . . . . ?
C6B C1B C2B O3B 174.46(11) . . . . ?
C7B C1B C2B O3B -6.48(17) . . . . ?
C6B C1B C2B C3B -5.91(18) . . . . ?
C7B C1B C2B C3B 173.14(11) . . . . ?
O3B C2B C3B C4B -175.72(11) . . . . ?
C1B C2B C3B C4B 4.63(18) . . . . ?
O3B C2B C3B C9B 3.65(18) . . . . ?
C1B C2B C3B C9B -176.00(12) . . . . ?
C2B C3B C4B C5B -1.14(18) . . . . ?
C9B C3B C4B C5B 179.50(12) . . . . ?
C3B C4B C5B C6B -1.17(18) . . . . ?
C3B C4B C5B C10B 179.84(11) . . . . ?
C4B C5B C6B C1B 0.03(17) . . . . ?
C10B C5B C6B C1B 178.96(11) . . . . ?
C4B C5B C6B C12B 174.56(11) . . . . ?
C10B C5B C6B C12B -6.50(17) . . . . ?
C2B C1B C6B C5B 3.41(17) . . . . ?
C7B C1B C6B C5B -175.58(11) . . . . ?
C2B C1B C6B C12B -171.14(11) . . . . ?
C7B C1B C6B C12B 9.87(18) . . . . ?
C8B O2B C7B O1B 5.1(2) . . . . ?
C8B O2B C7B C1B -179.11(12) . . . . ?
C2B C1B C7B O1B 29.94(18) . . . . ?
C6B C1B C7B O1B -151.03(13) . . . . ?
C2B C1B C7B O2B -145.76(12) . . . . ?
C6B C1B C7B O2B 33.27(17) . . . . ?
C4B C5B C10B O4B 146.37(14) . . . . ?
C6B C5B C10B O4B -32.59(19) . . . . ?
C4B C5B C10B C11B -33.09(17) . . . . ?
C6B C5B C10B C11B 147.95(13) . . . . ?
