#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/46/2214682.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_2214682
loop_
_publ_author_name
'Sevil Özkinali'
'Ibrahim Uçar'
'Hasan Kocaokutgen'
'Ahmet Bulut'
_publ_section_title
;
 25,27-Bis(acryloyloxy)-26,28-dihydroxycalix[4]arene toluene
 hemisolvate
;
_journal_coeditor_code           HB2467
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3378
_journal_page_last               o3378
_journal_paper_doi               10.1107/S1600536807031777
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C34 H28 O6, 0.5C7 H8'
_chemical_formula_moiety         'C34 H28 O6, 0.5C7 H8'
_chemical_formula_sum            'C37.5 H32 O6'
_chemical_formula_weight         578.64
_chemical_name_systematic
;
25,27-Bis(acryloyloxy)-26,28-dihydroxycalix[4]arene toluene
hemisolvate
;
_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           SHELXL97
_cell_angle_alpha                111.105(7)
_cell_angle_beta                 101.460(8)
_cell_angle_gamma                101.413(7)
_cell_formula_units_Z            2
_cell_length_a                   10.5574(9)
_cell_length_b                   12.0375(12)
_cell_length_c                   13.5570(12)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.06
_cell_volume                     1505.3(3)
_computing_cell_refinement       X-AREA
_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, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23943
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         2.24
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             610.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.479
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0669
_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)+(0.088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1897
_reflns_number_gt                3345
_reflns_number_total             7061
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2467.cif
_cod_data_source_block           I
_cod_database_code               2214682
_cod_database_fobs_code          2214682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.4518(3) 0.1542(3) 0.5309(2) 0.0459(7) Uani d . 1
C C2 0.5654(3) 0.1796(3) 0.4946(3) 0.0464(7) Uani d . 1
C C3 0.5539(3) 0.1091(3) 0.3852(3) 0.0564(8) Uani d . 1
H H3 0.6278 0.1238 0.3590 0.068 Uiso calc R 1
C C4 0.4370(4) 0.0182(3) 0.3142(3) 0.0583(8) Uani d . 1
H H4 0.4321 -0.0278 0.2411 0.070 Uiso calc R 1
C C5 0.3269(3) -0.0045(3) 0.3517(3) 0.0553(8) Uani d . 1
H H5 0.2476 -0.0656 0.3030 0.066 Uiso calc R 1
C C6 0.3319(3) 0.0616(3) 0.4602(3) 0.0462(7) Uani d . 1
C C7 0.2101(3) 0.0369(3) 0.5012(3) 0.0516(7) Uani d . 1
H H7A 0.1458 -0.0425 0.4488 0.062 Uiso calc R 1
H H7B 0.2388 0.0313 0.5714 0.062 Uiso calc R 1
C C8 0.1415(3) 0.1384(3) 0.5159(3) 0.0494(7) Uani d . 1
C C9 0.1484(3) 0.2252(3) 0.6182(3) 0.0482(7) Uani d . 1
C C10 0.1026(3) 0.3289(3) 0.6341(3) 0.0538(8) Uani d . 1
C C11 0.0364(3) 0.3383(4) 0.5397(3) 0.0631(9) Uani d . 1
H H11 0.0024 0.4055 0.5466 0.076 Uiso calc R 1
C C12 0.0202(3) 0.2503(4) 0.4361(3) 0.0663(10) Uani d . 1
H H12 -0.0274 0.2568 0.3739 0.080 Uiso calc R 1
C C13 0.0737(3) 0.1527(3) 0.4236(3) 0.0579(8) Uani d . 1
H H13 0.0647 0.0953 0.3530 0.069 Uiso calc R 1
C C14 0.1282(3) 0.4312(3) 0.7471(3) 0.0639(9) Uani d . 1
H H14A 0.1582 0.4018 0.8030 0.077 Uiso calc R 1
H H14B 0.0439 0.4492 0.7537 0.077 Uiso calc R 1
C C15 0.2328(3) 0.5503(3) 0.7697(3) 0.0561(8) Uani d . 1
C C16 0.3706(3) 0.5574(3) 0.7870(3) 0.0516(7) Uani d . 1
C C17 0.4677(3) 0.6665(3) 0.8094(3) 0.0530(8) Uani d . 1
C C18 0.4256(4) 0.7705(3) 0.8167(3) 0.0647(9) Uani d . 1
H H18 0.4891 0.8448 0.8322 0.078 Uiso calc R 1
C C19 0.2910(4) 0.7658(4) 0.8015(3) 0.0712(10) Uani d . 1
H H19 0.2650 0.8370 0.8079 0.085 Uiso calc R 1
C C20 0.1961(4) 0.6570(3) 0.7770(3) 0.0648(9) Uani d . 1
H H20 0.1055 0.6542 0.7649 0.078 Uiso calc R 1
C C21 0.6166(3) 0.6716(3) 0.8272(3) 0.0594(8) Uani d . 1
H H21A 0.6711 0.7580 0.8583 0.071 Uiso calc R 1
H H21B 0.6423 0.6376 0.8804 0.071 Uiso calc R 1
C C22 0.6467(3) 0.6001(3) 0.7214(3) 0.0519(8) Uani d . 1
C C23 0.6462(3) 0.6443(3) 0.6394(3) 0.0567(8) Uani d . 1
H H23 0.6314 0.7211 0.6513 0.068 Uiso calc R 1
C C24 0.6672(3) 0.5761(3) 0.5408(3) 0.0585(8) Uani d . 1
H H24 0.6696 0.6086 0.4882 0.070 Uiso calc R 1
C C25 0.6846(3) 0.4602(3) 0.5200(3) 0.0555(8) Uani d . 1
H H25 0.6950 0.4139 0.4521 0.067 Uiso calc R 1
C C26 0.6868(3) 0.4111(3) 0.5993(3) 0.0489(7) Uani d . 1
C C27 0.6728(3) 0.4861(3) 0.6993(3) 0.0495(7) Uani d . 1
C C28 0.6952(3) 0.2796(3) 0.5727(3) 0.0568(8) Uani d . 1
H H28A 0.7177 0.2691 0.6410 0.068 Uiso calc R 1
H H28B 0.7679 0.2684 0.5396 0.068 Uiso calc R 1
C C30 0.7950(3) 0.4717(3) 0.8597(3) 0.0574(8) Uani d . 1
C C31 0.7816(4) 0.4132(4) 0.9374(3) 0.0780(11) Uani d . 1
H H31 0.8602 0.4225 0.9888 0.094 Uiso calc R 1
C C32 0.6698(6) 0.3508(6) 0.9391(4) 0.121(2) Uani d . 1
H H32A 0.5892 0.3396 0.8888 0.146 Uiso calc R 1
H H32B 0.6691 0.3165 0.9905 0.146 Uiso calc R 1
C C33 0.1407(4) 0.1712(3) 0.7707(3) 0.0626(9) Uani d . 1
C C34 0.2195(5) 0.1432(4) 0.8553(4) 0.0880(13) Uani d . 1
H H34 0.1797 0.1298 0.9070 0.106 Uiso calc R 1
C C35 0.3378(6) 0.1362(5) 0.8623(4) 0.1059(16) Uani d . 1
H H35A 0.3801 0.1492 0.8118 0.127 Uiso calc R 1
H H35B 0.3831 0.1181 0.9181 0.127 Uiso calc R 1
C C36 0.0956(7) 0.0376(7) 1.1018(5) 0.122(2) Uani d U 1
H H36 0.1598 0.0579 1.1683 0.146 Uiso calc R 1
C C37 0.0331(7) 0.1154(7) 1.0852(5) 0.125(2) Uani d U 1
H H37 0.0512 0.1954 1.1392 0.150 Uiso calc R 1
C C38 -0.0607(6) 0.0733(7) 0.9839(6) 0.1193(19) Uani d DU 1
C C39 -0.1297(11) 0.1588(10) 0.9654(9) 0.215(4) Uani d DU 1
H H39A -0.0967 0.1881 0.9155 0.323 Uiso calc R 1
H H39B -0.1136 0.2282 1.0345 0.323 Uiso calc R 1
H H39C -0.2251 0.1172 0.9339 0.323 Uiso calc R 1
O O1 0.4567(3) 0.2189(2) 0.6387(2) 0.0562(6) Uani d . 1
O O2 0.2170(2) 0.2112(2) 0.71237(17) 0.0566(6) Uani d . 1
O O3 0.4109(3) 0.4560(3) 0.7850(2) 0.0663(7) Uani d . 1
O O4 0.6756(2) 0.4377(2) 0.78113(18) 0.0577(6) Uani d . 1
O O5 0.8960(2) 0.5393(3) 0.8629(2) 0.0801(8) Uani d . 1
O O6 0.0231(3) 0.1615(3) 0.7535(2) 0.0841(8) Uani d . 1
H H23A 0.490(8) 0.464(7) 0.802(6) 0.07(2) Uiso d P 0.52
H H23B 0.343(8) 0.401(7) 0.762(6) 0.05(2) Uiso d P 0.48
H H22A 0.523(7) 0.275(6) 0.676(5) 0.07(2) Uiso d P 0.60
H H22B 0.377(10) 0.207(9) 0.654(8) 0.08(3) Uiso d P 0.40
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 C6 . . 117.8(3)
O1 C1 C2 . . 120.4(3)
C6 C1 C2 . . 121.8(3)
C3 C2 C1 . . 117.2(3)
C3 C2 C28 . . 121.6(3)
C1 C2 C28 . . 121.2(3)
C4 C3 C2 . . 122.0(3)
C4 C3 H3 . . 119.0
C2 C3 H3 . . 119.0
C3 C4 C5 . . 119.7(3)
C3 C4 H4 . . 120.2
C5 C4 H4 . . 120.2
C4 C5 C6 . . 121.3(3)
C4 C5 H5 . . 119.3
C6 C5 H5 . . 119.3
C5 C6 C1 . . 118.0(3)
C5 C6 C7 . . 121.3(3)
C1 C6 C7 . . 120.7(3)
C8 C7 C6 . . 111.8(2)
C8 C7 H7A . . 109.3
C6 C7 H7A . . 109.3
C8 C7 H7B . . 109.3
C6 C7 H7B . . 109.3
H7A C7 H7B . . 107.9
C9 C8 C13 . . 116.6(3)
C9 C8 C7 . . 123.1(3)
C13 C8 C7 . . 120.2(3)
C8 C9 C10 . . 124.1(3)
C8 C9 O2 . . 116.9(3)
C10 C9 O2 . . 118.8(3)
C11 C10 C9 . . 116.6(3)
C11 C10 C14 . . 120.5(3)
C9 C10 C14 . . 122.9(3)
C12 C11 C10 . . 121.2(3)
C12 C11 H11 . . 119.4
C10 C11 H11 . . 119.4
C13 C12 C11 . . 120.5(3)
C13 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C12 C13 C8 . . 120.8(3)
C12 C13 H13 . . 119.6
C8 C13 H13 . . 119.6
C10 C14 C15 . . 113.4(3)
C10 C14 H14A . . 108.9
C15 C14 H14A . . 108.9
C10 C14 H14B . . 108.9
C15 C14 H14B . . 108.9
H14A C14 H14B . . 107.7
C20 C15 C16 . . 117.9(3)
C20 C15 C14 . . 121.0(3)
C16 C15 C14 . . 121.1(3)
O3 C16 C17 . . 118.8(3)
O3 C16 C15 . . 119.5(3)
C17 C16 C15 . . 121.7(3)
C16 C17 C18 . . 117.9(3)
C16 C17 C21 . . 120.7(3)
C18 C17 C21 . . 121.4(3)
C19 C18 C17 . . 121.2(3)
C19 C18 H18 . . 119.4
C17 C18 H18 . . 119.4
C20 C19 C18 . . 120.1(3)
C20 C19 H19 . . 119.9
C18 C19 H19 . . 119.9
C19 C20 C15 . . 121.1(3)
C19 C20 H20 . . 119.5
C15 C20 H20 . . 119.5
C22 C21 C17 . . 113.0(3)
C22 C21 H21A . . 109.0
C17 C21 H21A . . 109.0
C22 C21 H21B . . 109.0
C17 C21 H21B . . 109.0
H21A C21 H21B . . 107.8
C27 C22 C23 . . 116.3(3)
C27 C22 C21 . . 122.3(3)
C23 C22 C21 . . 121.3(3)
C24 C23 C22 . . 121.3(3)
C24 C23 H23 . . 119.4
C22 C23 H23 . . 119.4
C25 C24 C23 . . 120.3(3)
C25 C24 H24 . . 119.9
C23 C24 H24 . . 119.9
C24 C25 C26 . . 121.1(3)
C24 C25 H25 . . 119.4
C26 C25 H25 . . 119.4
C27 C26 C25 . . 116.3(3)
C27 C26 C28 . . 122.7(3)
C25 C26 C28 . . 120.8(3)
C26 C27 C22 . . 124.4(3)
C26 C27 O4 . . 117.1(3)
C22 C27 O4 . . 118.3(3)
C26 C28 C2 . . 113.5(2)
C26 C28 H28A . . 108.9
C2 C28 H28A . . 108.9
C26 C28 H28B . . 108.9
C2 C28 H28B . . 108.9
H28A C28 H28B . . 107.7
O5 C30 O4 . . 123.1(3)
O5 C30 C31 . . 125.8(3)
O4 C30 C31 . . 111.2(3)
C32 C31 C30 . . 124.7(4)
C32 C31 H31 . . 117.6
C30 C31 H31 . . 117.6
C31 C32 H32A . . 120.0
C31 C32 H32B . . 120.0
H32A C32 H32B . . 120.0
O6 C33 O2 . . 122.8(3)
O6 C33 C34 . . 124.5(3)
O2 C33 C34 . . 112.7(3)
C35 C34 C33 . . 123.8(4)
C35 C34 H34 . . 118.1
C33 C34 H34 . . 118.1
C34 C35 H35A . . 120.0
C34 C35 H35B . . 120.0
H35A C35 H35B . . 120.0
C37 C36 C38 . 2_557 115.0(7)
C37 C36 H36 . . 122.5
C38 C36 H36 2_557 . 122.5
C36 C37 C38 . . 116.7(8)
C36 C37 H37 . . 121.6
C38 C37 H37 . . 121.6
C36 C38 C37 2_557 . 128.3(7)
C36 C38 C39 2_557 . 114.9(8)
C37 C38 C39 . . 116.8(9)
C38 C39 H39A . . 109.5
C38 C39 H39B . . 109.5
H39A C39 H39B . . 109.5
C38 C39 H39C . . 109.5
H39A C39 H39C . . 109.5
H39B C39 H39C . . 109.5
C1 O1 H22A . . 116(4)
C1 O1 H22B . . 116(6)
H22A O1 H22B . . 125(8)
C33 O2 C9 . . 117.9(2)
C16 O3 H23A . . 118(5)
C16 O3 H23B . . 105(5)
H23A O3 H23B . . 137(8)
C30 O4 C27 . . 117.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.371(4)
C1 C6 . 1.398(4)
C1 C2 . 1.403(4)
C2 C3 . 1.385(5)
C2 C28 . 1.517(4)
C3 C4 . 1.372(5)
C3 H3 . 0.9300
C4 C5 . 1.375(5)
C4 H4 . 0.9300
C5 C6 . 1.382(4)
C5 H5 . 0.9300
C6 C7 . 1.518(4)
C7 C8 . 1.514(4)
C7 H7A . 0.9700
C7 H7B . 0.9700
C8 C9 . 1.380(4)
C8 C13 . 1.397(4)
C9 C10 . 1.388(4)
C9 O2 . 1.420(4)
C10 C11 . 1.385(5)
C10 C14 . 1.510(5)
C11 C12 . 1.373(5)
C11 H11 . 0.9300
C12 C13 . 1.373(5)
C12 H12 . 0.9300
C13 H13 . 0.9300
C14 C15 . 1.514(4)
C14 H14A . 0.9700
C14 H14B . 0.9700
C15 C20 . 1.389(5)
C15 C16 . 1.406(4)
C16 O3 . 1.363(4)
C16 C17 . 1.387(4)
C17 C18 . 1.387(5)
C17 C21 . 1.526(5)
C18 C19 . 1.381(5)
C18 H18 . 0.9300
C19 C20 . 1.366(5)
C19 H19 . 0.9300
C20 H20 . 0.9300
C21 C22 . 1.517(5)
C21 H21A . 0.9700
C21 H21B . 0.9700
C22 C27 . 1.392(4)
C22 C23 . 1.394(4)
C23 C24 . 1.382(5)
C23 H23 . 0.9300
C24 C25 . 1.378(5)
C24 H24 . 0.9300
C25 C26 . 1.400(4)
C25 H25 . 0.9300
C26 C27 . 1.388(4)
C26 C28 . 1.516(5)
C27 O4 . 1.425(3)
C28 H28A . 0.9700
C28 H28B . 0.9700
C30 O5 . 1.189(4)
C30 O4 . 1.356(4)
C30 C31 . 1.476(5)
C31 C32 . 1.277(6)
C31 H31 . 0.9300
C32 H32A . 0.9300
C32 H32B . 0.9300
C33 O6 . 1.191(4)
C33 O2 . 1.372(4)
C33 C34 . 1.460(6)
C34 C35 . 1.256(6)
C34 H34 . 0.9300
C35 H35A . 0.9300
C35 H35B . 0.9300
C36 C37 . 1.304(9)
C36 C38 2_557 1.337(9)
C36 H36 . 0.9300
C37 C38 . 1.372(9)
C37 H37 . 0.9300
C38 C36 2_557 1.337(9)
C38 C39 . 1.437(8)
C39 H39A . 0.9600
C39 H39B . 0.9600
C39 H39C . 0.9600
O1 H22A . 0.79(7)
O1 H22B . 0.91(11)
O3 H23A . 0.79(8)
O3 H23B . 0.79(8)
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
O3 H23A O4 0.79(8) 2.11(8) 2.855(4) 157(8)
O3 H23B O2 0.79(8) 2.19(7) 2.927(4) 156(7)
O1 H22A O4 0.79(7) 2.07(7) 2.857(4) 171(6)
O1 H22B O2 0.91(11) 2.00(11) 2.897(3) 170(9)
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_4
_geom_torsion
O1 C1 C2 C3 . . 178.8(3)
C6 C1 C2 C3 . . 0.2(4)
O1 C1 C2 C28 . . -0.8(4)
C6 C1 C2 C28 . . -179.4(3)
C1 C2 C3 C4 . . 0.2(4)
C28 C2 C3 C4 . . 179.8(3)
C2 C3 C4 C5 . . 0.1(5)
C3 C4 C5 C6 . . -0.7(5)
C4 C5 C6 C1 . . 1.0(4)
C4 C5 C6 C7 . . 179.7(3)
O1 C1 C6 C5 . . -179.4(3)
C2 C1 C6 C5 . . -0.7(4)
O1 C1 C6 C7 . . 1.9(4)
C2 C1 C6 C7 . . -179.5(3)
C5 C6 C7 C8 . . -105.1(3)
C1 C6 C7 C8 . . 73.6(3)
C6 C7 C8 C9 . . -107.8(3)
C6 C7 C8 C13 . . 68.3(3)
C13 C8 C9 C10 . . -5.4(4)
C7 C8 C9 C10 . . 170.8(3)
C13 C8 C9 O2 . . 179.9(2)
C7 C8 C9 O2 . . -3.9(4)
C8 C9 C10 C11 . . 5.3(4)
O2 C9 C10 C11 . . 180.0(2)
C8 C9 C10 C14 . . -171.6(3)
O2 C9 C10 C14 . . 3.1(4)
C9 C10 C11 C12 . . -1.3(4)
C14 C10 C11 C12 . . 175.7(3)
C10 C11 C12 C13 . . -2.3(5)
C11 C12 C13 C8 . . 2.3(5)
C9 C8 C13 C12 . . 1.4(4)
C7 C8 C13 C12 . . -174.9(3)
C11 C10 C14 C15 . . -70.1(4)
C9 C10 C14 C15 . . 106.7(3)
C10 C14 C15 C20 . . 110.7(4)
C10 C14 C15 C16 . . -71.0(4)
C20 C15 C16 O3 . . 177.3(3)
C14 C15 C16 O3 . . -1.0(5)
C20 C15 C16 C17 . . -0.7(5)
C14 C15 C16 C17 . . -179.1(3)
O3 C16 C17 C18 . . -176.7(3)
C15 C16 C17 C18 . . 1.3(5)
O3 C16 C17 C21 . . 2.2(5)
C15 C16 C17 C21 . . -179.7(3)
C16 C17 C18 C19 . . -0.5(5)
C21 C17 C18 C19 . . -179.4(3)
C17 C18 C19 C20 . . -1.1(6)
C18 C19 C20 C15 . . 1.7(6)
C16 C15 C20 C19 . . -0.8(5)
C14 C15 C20 C19 . . 177.5(3)
C16 C17 C21 C22 . . 71.8(4)
C18 C17 C21 C22 . . -109.2(4)
C17 C21 C22 C27 . . -106.3(3)
C17 C21 C22 C23 . . 72.1(4)
C27 C22 C23 C24 . . 1.6(4)
C21 C22 C23 C24 . . -176.8(3)
C22 C23 C24 C25 . . 2.3(5)
C23 C24 C25 C26 . . -2.6(5)
C24 C25 C26 C27 . . -1.0(4)
C24 C25 C26 C28 . . 175.3(3)
C25 C26 C27 C22 . . 5.2(4)
C28 C26 C27 C22 . . -171.0(3)
C25 C26 C27 O4 . . -179.7(2)
C28 C26 C27 O4 . . 4.1(4)
C23 C22 C27 C26 . . -5.5(4)
C21 C22 C27 C26 . . 172.9(3)
C23 C22 C27 O4 . . 179.4(2)
C21 C22 C27 O4 . . -2.2(4)
C27 C26 C28 C2 . . 103.7(3)
C25 C26 C28 C2 . . -72.3(3)
C3 C2 C28 C26 . . 106.5(3)
C1 C2 C28 C26 . . -73.9(4)
O5 C30 C31 C32 . . 172.8(5)
O4 C30 C31 C32 . . -7.7(7)
O6 C33 C34 C35 . . 169.2(5)
O2 C33 C34 C35 . . -11.2(7)
C38 C36 C37 C38 2_557 . 0.9(9)
C36 C37 C38 C36 . 2_557 -1.1(10)
C36 C37 C38 C39 . . 180.0(6)
O6 C33 O2 C9 . . -8.7(5)
C34 C33 O2 C9 . . 171.6(3)
C8 C9 O2 C33 . . -108.0(3)
C10 C9 O2 C33 . . 77.0(3)
O5 C30 O4 C27 . . 0.0(5)
C31 C30 O4 C27 . . -179.5(3)
C26 C27 O4 C30 . . 96.2(3)
C22 C27 O4 C30 . . -88.3(3)
