#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051949.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_7051949
loop_
_publ_author_name
'Clark, Thomas E.'
'Makha, Mohamed'
'Sobolev, Alexandre N.'
'Su, Dian'
'Rohrs, Henry'
'Gross, Michael L.'
'Atwood, Jerry L.'
'Raston, Colin L.'
_publ_section_title
;
 Self-organised nano-arrays of p-phosphonic acid functionalised higher
 order calixarenes
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1478
_journal_paper_doi               10.1039/b801256c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C54 H42 Br6 O12, 2(C8 H10)'
_chemical_formula_sum            'C70 H62 Br6 O12'
_chemical_formula_weight         1574.66
_chemical_name_systematic
;
?
;
_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                112.802(2)
_cell_angle_beta                 98.427(2)
_cell_angle_gamma                110.792(2)
_cell_formula_units_Z            1
_cell_length_a                   11.347(2)
_cell_length_b                   12.878(2)
_cell_length_c                   13.849(2)
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.52
_cell_volume                     1646.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14667
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  0.7552
_exptl_absorpt_correction_T_min  0.3178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker area detector absorption corrections'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0488
_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)+(0.0767P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                5452
_reflns_number_total             7632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801256c.txt
_cod_data_source_block           tc027
_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_database_code               7051949
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
Br1 Br 0.43419(4) -0.38025(5) -0.00891(4) 0.04973(14) Uani 1 1 d . . .
O1 O -0.1014(2) -0.3939(2) -0.1533(2) 0.0303(5) Uani 1 1 d . . .
C11 C 0.0178(3) -0.4031(3) -0.1243(3) 0.0257(7) Uani 1 1 d . . .
C12 C 0.0781(3) -0.3580(3) -0.0120(3) 0.0283(7) Uani 1 1 d . . .
C13 C 0.2009(4) -0.3547(3) 0.0212(3) 0.0305(8) Uani 1 1 d . . .
H13 H 0.2446 -0.3249 0.0973 0.037 Uiso 1 1 calc R . .
C14 C 0.2601(4) -0.3953(4) -0.0573(3) 0.0343(8) Uani 1 1 d . . .
C15 C 0.1979(4) -0.4406(3) -0.1690(3) 0.0329(8) Uani 1 1 d . . .
H15 H 0.2399 -0.4685 -0.2214 0.040 Uiso 1 1 calc R . .
C16 C 0.0741(4) -0.4453(3) -0.2047(3) 0.0292(8) Uani 1 1 d . . .
C17 C -0.2179(4) -0.5026(4) -0.2096(3) 0.0337(8) Uani 1 1 d . . .
O17 O -0.2217(3) -0.6051(3) -0.2399(2) 0.0416(7) Uani 1 1 d . . .
C18 C -0.3333(4) -0.4734(5) -0.2246(4) 0.0547(12) Uani 1 1 d . . .
H181 H -0.4165 -0.5524 -0.2649 0.082 Uiso 1 1 calc R . .
H182 H -0.3234 -0.4269 -0.2670 0.082 Uiso 1 1 calc R . .
H183 H -0.3357 -0.4219 -0.1518 0.082 Uiso 1 1 calc R . .
C1 C 0.0169(4) -0.3064(3) 0.0731(3) 0.0305(8) Uani 1 1 d . . .
H11 H 0.0524 -0.3106 0.1404 0.037 Uiso 1 1 calc R . .
H12 H -0.0808 -0.3603 0.0432 0.037 Uiso 1 1 calc R . .
Br2 Br 0.25838(4) 0.11575(4) 0.03759(4) 0.03953(13) Uani 1 1 d . . .
O2 O -0.0719(2) -0.1701(2) 0.2365(2) 0.0294(5) Uani 1 1 d . . .
C21 C -0.0046(3) -0.1090(3) 0.1817(3) 0.0263(7) Uani 1 1 d . . .
C22 C 0.0167(3) 0.0145(3) 0.2144(3) 0.0293(8) Uani 1 1 d . . .
C23 C 0.0957(4) 0.0804(3) 0.1694(3) 0.0313(8) Uani 1 1 d . . .
H23 H 0.1127 0.1651 0.1900 0.038 Uiso 1 1 calc R . .
C24 C 0.1489(3) 0.0219(3) 0.0951(3) 0.0290(7) Uani 1 1 d . . .
C25 C 0.1235(4) -0.1025(3) 0.0609(3) 0.0302(8) Uani 1 1 d . . .
H25 H 0.1592 -0.1413 0.0077 0.036 Uiso 1 1 calc R . .
C26 C 0.0448(3) -0.1711(3) 0.1049(3) 0.0260(7) Uani 1 1 d . . .
C27 C -0.2070(4) -0.2411(4) 0.1917(4) 0.0418(10) Uani 1 1 d . . .
O27 O -0.2659(3) -0.2701(4) 0.0985(4) 0.0781(13) Uani 1 1 d . . .
C28 C -0.2629(5) -0.2779(4) 0.2711(4) 0.0488(11) Uani 1 1 d . . .
H281 H -0.3599 -0.3293 0.2371 0.073 Uiso 1 1 calc R . .
H282 H -0.2425 -0.2018 0.3390 0.073 Uiso 1 1 calc R . .
H283 H -0.2228 -0.3269 0.2893 0.073 Uiso 1 1 calc R . .
C2 C -0.0433(4) 0.0746(3) 0.2974(4) 0.0374(9) Uani 1 1 d . . .
H21 H -0.1390 0.0440 0.2591 0.045 Uiso 1 1 calc R . .
H22 H -0.0375 0.0479 0.3553 0.045 Uiso 1 1 calc R . .
Br3 Br 0.37917(4) 0.50263(4) 0.60318(4) 0.04280(13) Uani 1 1 d . . .
O3 O -0.1397(3) 0.2158(2) 0.2218(2) 0.0357(6) Uani 1 1 d . . .
C31 C -0.0221(3) 0.2853(3) 0.3152(3) 0.0300(8) Uani 1 1 d . . .
C32 C 0.0446(4) 0.4168(3) 0.3613(3) 0.0304(8) Uani 1 1 d . . .
C33 C 0.1654(4) 0.4791(3) 0.4466(3) 0.0297(8) Uani 1 1 d . . .
H33 H 0.2144 0.5683 0.4795 0.036 Uiso 1 1 calc R . .
C34 C 0.2153(4) 0.4132(4) 0.4842(3) 0.0353(8) Uani 1 1 d . . .
C35 C 0.1473(4) 0.2839(4) 0.4391(3) 0.0358(9) Uani 1 1 d . . .
H35 H 0.1824 0.2406 0.4672 0.043 Uiso 1 1 calc R . .
C36 C 0.0263(4) 0.2168(3) 0.3517(3) 0.0351(8) Uani 1 1 d . . .
C37 C -0.2553(4) 0.2106(3) 0.2417(4) 0.0372(9) Uani 1 1 d . . .
O37 O -0.2599(3) 0.2586(3) 0.3325(3) 0.0521(8) Uani 1 1 d . . .
C38 C -0.3697(4) 0.1371(4) 0.1356(4) 0.0506(11) Uani 1 1 d . . .
H381 H -0.4517 0.1344 0.1517 0.076 Uiso 1 1 calc R . .
H382 H -0.3802 0.0509 0.0966 0.076 Uiso 1 1 calc R . .
H383 H -0.3524 0.1777 0.0888 0.076 Uiso 1 1 calc R . .
C3 C -0.0103(4) 0.4932(3) 0.3268(3) 0.0312(8) Uani 1 1 d . . .
H31 H -0.0775 0.5020 0.3634 0.037 Uiso 1 1 calc R . .
H32 H 0.0637 0.5789 0.3571 0.037 Uiso 1 1 calc R . .
C1A C 0.4004(5) 0.1207(5) 0.4771(5) 0.0540(12) Uani 1 1 d . . .
C2A C 0.4652(5) 0.1327(4) 0.5796(5) 0.0594(14) Uani 1 1 d . . .
H2A H 0.5505 0.2020 0.6253 0.071 Uiso 1 1 calc R . .
C3A C 0.4060(5) 0.0450(4) 0.6138(4) 0.0524(12) Uani 1 1 d . . .
C4A C 0.2841(5) -0.0552(5) 0.5474(5) 0.0633(14) Uani 1 1 d . . .
H4A H 0.2436 -0.1158 0.5704 0.076 Uiso 1 1 calc R . .
C5A C 0.2214(5) -0.0690(6) 0.4507(6) 0.0735(17) Uani 1 1 d . . .
H5A H 0.1362 -0.1388 0.4061 0.088 Uiso 1 1 calc R . .
C6A C 0.2785(5) 0.0163(5) 0.4147(5) 0.0625(14) Uani 1 1 d . . .
H6A H 0.2324 0.0029 0.3446 0.075 Uiso 1 1 calc R . .
C11A C 0.4617(7) 0.2120(6) 0.4386(7) 0.088(2) Uani 1 1 d . . .
H11A H 0.4017 0.1869 0.3664 0.131 Uiso 1 1 calc R . .
H11B H 0.5469 0.2139 0.4313 0.131 Uiso 1 1 calc R . .
H11C H 0.4772 0.2962 0.4924 0.131 Uiso 1 1 calc R . .
C13A C 0.4788(7) 0.0637(6) 0.7253(5) 0.0839(19) Uani 1 1 d . . .
H13A H 0.4250 -0.0055 0.7379 0.126 Uiso 1 1 calc R . .
H13B H 0.4928 0.1442 0.7846 0.126 Uiso 1 1 calc R . .
H13C H 0.5653 0.0642 0.7251 0.126 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'
Br Br -0.2901 2.4595 '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
C17 O1 C11 118.0(3) . . ?
C12 C11 C16 123.6(3) . . ?
C12 C11 O1 116.1(3) . . ?
C16 C11 O1 120.1(3) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C1 120.2(3) . . ?
C11 C12 C1 121.7(3) . . ?
C12 C13 C14 119.7(4) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 Br1 119.5(3) . . ?
C13 C14 Br1 119.0(3) . . ?
C14 C15 C16 120.1(4) . . ?
C11 C16 C15 117.3(3) . . ?
C11 C16 C3 124.1(3) . 2 ?
C15 C16 C3 118.7(3) . 2 ?
O17 C17 O1 122.5(3) . . ?
O17 C17 C18 127.3(4) . . ?
O1 C17 C18 110.3(3) . . ?
C12 C1 C26 113.0(3) . . ?
C27 O2 C21 118.8(3) . . ?
C26 C21 C22 123.8(3) . . ?
C26 C21 O2 118.7(3) . . ?
C22 C21 O2 117.3(3) . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C2 120.4(3) . . ?
C23 C22 C2 121.9(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 Br2 118.3(3) . . ?
C25 C24 Br2 119.8(3) . . ?
C24 C25 C26 119.8(3) . . ?
C21 C26 C25 117.1(3) . . ?
C21 C26 C1 120.8(3) . . ?
C25 C26 C1 122.2(3) . . ?
O27 C27 O2 121.2(4) . . ?
O27 C27 C28 127.9(4) . . ?
O2 C27 C28 110.8(4) . . ?
C36 C2 C22 112.4(3) . . ?
C37 O3 C31 116.9(3) . . ?
C36 C31 C32 123.2(3) . . ?
C36 C31 O3 117.3(3) . . ?
C32 C31 O3 119.3(3) . . ?
C33 C32 C31 116.9(3) . . ?
C33 C32 C3 119.2(3) . . ?
C31 C32 C3 123.8(3) . . ?
C34 C33 C32 120.9(3) . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 Br3 119.0(3) . . ?
C33 C34 Br3 119.5(3) . . ?
C34 C35 C36 119.7(3) . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 C2 122.6(4) . . ?
C35 C36 C2 119.6(3) . . ?
O37 C37 O3 122.6(4) . . ?
O37 C37 C38 126.6(4) . . ?
O3 C37 C38 110.8(4) . . ?
C16 C3 C32 118.6(3) 2 . ?
C6A C1A C2A 115.8(5) . . ?
C6A C1A C11A 122.1(6) . . ?
C2A C1A C11A 122.0(5) . . ?
C3A C2A C1A 121.0(4) . . ?
C4A C3A C2A 119.4(5) . . ?
C4A C3A C13A 121.7(5) . . ?
C2A C3A C13A 118.9(5) . . ?
C5A C4A C3A 120.8(5) . . ?
C4A C5A C6A 120.9(5) . . ?
C5A C6A C1A 122.1(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
Br1 C14 1.905(4) . ?
O1 C17 1.362(4) . ?
O1 C11 1.414(4) . ?
C11 C12 1.389(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.382(5) . ?
C12 C1 1.507(5) . ?
C13 C14 1.389(5) . ?
C14 C15 1.386(6) . ?
C15 C16 1.391(5) . ?
C16 C3 1.510(5) 2 ?
C17 O17 1.202(5) . ?
C17 C18 1.492(5) . ?
C1 C26 1.517(5) . ?
Br2 C24 1.899(3) . ?
O2 C27 1.363(5) . ?
O2 C21 1.408(4) . ?
C21 C26 1.385(5) . ?
C21 C22 1.390(5) . ?
C22 C23 1.395(5) . ?
C22 C2 1.516(5) . ?
C23 C24 1.377(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.403(5) . ?
C27 O27 1.203(6) . ?
C27 C28 1.494(6) . ?
C2 C36 1.508(5) . ?
Br3 C34 1.900(4) . ?
O3 C37 1.363(5) . ?
O3 C31 1.416(4) . ?
C31 C36 1.395(5) . ?
C31 C32 1.399(5) . ?
C32 C33 1.388(5) . ?
C32 C3 1.516(5) . ?
C33 C34 1.382(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.398(5) . ?
C37 O37 1.185(5) . ?
C37 C38 1.494(6) . ?
C3 C16 1.510(5) 2 ?
C1A C6A 1.376(7) . ?
C1A C2A 1.423(7) . ?
C1A C11A 1.472(8) . ?
C2A C3A 1.386(7) . ?
C3A C4A 1.365(7) . ?
C3A C13A 1.523(8) . ?
C4A C5A 1.333(8) . ?
C5A C6A 1.375(8) . ?
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
C17 O1 C11 C12 -110.6(4) . . . . ?
C17 O1 C11 C16 74.6(4) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
O1 C11 C12 C13 -174.3(3) . . . . ?
C16 C11 C12 C1 176.6(3) . . . . ?
O1 C11 C12 C1 1.9(5) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C1 C12 C13 C14 -176.0(3) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C12 C13 C14 Br1 176.2(3) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
Br1 C14 C15 C16 -176.4(3) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
O1 C11 C16 C15 173.9(3) . . . . ?
C12 C11 C16 C3 -179.3(3) . . . 2 ?
O1 C11 C16 C3 -4.9(5) . . . 2 ?
C14 C15 C16 C11 0.1(5) . . . . ?
C14 C15 C16 C3 178.9(3) . . . 2 ?
C11 O1 C17 O17 -3.8(5) . . . . ?
C11 O1 C17 C18 175.4(3) . . . . ?
C13 C12 C1 C26 95.7(4) . . . . ?
C11 C12 C1 C26 -80.5(4) . . . . ?
C27 O2 C21 C26 -91.7(4) . . . . ?
C27 O2 C21 C22 93.0(4) . . . . ?
C26 C21 C22 C23 -2.0(5) . . . . ?
O2 C21 C22 C23 173.2(3) . . . . ?
C26 C21 C22 C2 178.8(3) . . . . ?
O2 C21 C22 C2 -6.1(5) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C2 C22 C23 C24 179.4(4) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C23 C24 Br2 -179.0(3) . . . . ?
C23 C24 C25 C26 -2.0(6) . . . . ?
Br2 C24 C25 C26 178.7(3) . . . . ?
C22 C21 C26 C25 1.7(5) . . . . ?
O2 C21 C26 C25 -173.4(3) . . . . ?
C22 C21 C26 C1 -179.8(3) . . . . ?
O2 C21 C26 C1 5.2(5) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C24 C25 C26 C1 -178.2(3) . . . . ?
C12 C1 C26 C21 179.6(3) . . . . ?
C12 C1 C26 C25 -1.9(5) . . . . ?
C21 O2 C27 O27 13.0(6) . . . . ?
C21 O2 C27 C28 -169.4(3) . . . . ?
C21 C22 C2 C36 160.3(3) . . . . ?
C23 C22 C2 C36 -18.9(5) . . . . ?
C37 O3 C31 C36 103.1(4) . . . . ?
C37 O3 C31 C32 -81.2(4) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
O3 C31 C32 C33 -174.6(3) . . . . ?
C36 C31 C32 C3 -176.5(4) . . . . ?
O3 C31 C32 C3 8.1(5) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
C3 C32 C33 C34 176.6(3) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C32 C33 C34 Br3 -178.7(3) . . . . ?
C33 C34 C35 C36 1.3(6) . . . . ?
Br3 C34 C35 C36 179.8(3) . . . . ?
C32 C31 C36 C35 0.2(6) . . . . ?
O3 C31 C36 C35 175.7(3) . . . . ?
C32 C31 C36 C2 -176.9(3) . . . . ?
O3 C31 C36 C2 -1.4(5) . . . . ?
C34 C35 C36 C31 -1.3(5) . . . . ?
C34 C35 C36 C2 175.9(3) . . . . ?
C22 C2 C36 C31 97.2(4) . . . . ?
C22 C2 C36 C35 -79.9(5) . . . . ?
C31 O3 C37 O37 -1.9(6) . . . . ?
C31 O3 C37 C38 178.6(3) . . . . ?
C33 C32 C3 C16 139.1(4) . . . 2 ?
C31 C32 C3 C16 -43.6(5) . . . 2 ?
C6A C1A C2A C3A -1.3(7) . . . . ?
C11A C1A C2A C3A -179.6(5) . . . . ?
C1A C2A C3A C4A 0.7(7) . . . . ?
C1A C2A C3A C13A -179.0(5) . . . . ?
C2A C3A C4A C5A -0.5(8) . . . . ?
C13A C3A C4A C5A 179.3(6) . . . . ?
C3A C4A C5A C6A 0.8(9) . . . . ?
C4A C5A C6A C1A -1.5(9) . . . . ?
C2A C1A C6A C5A 1.7(8) . . . . ?
C11A C1A C6A C5A 179.9(5) . . . . ?
