#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/47/2224793.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_2224793
loop_
_publ_author_name
'Levonis, Stephan M.'
'Kiefel, Milton J.'
'Houston, Todd A.'
'Healy, Peter C.'
_publ_section_title
;
 2-Propynyl 2-hydroxybenzoate
;
_journal_coeditor_code           TK2601
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o226
_journal_page_last               o227
_journal_paper_doi               10.1107/S160053680905421X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H8 O3'
_chemical_formula_moiety         'C10 H8 O3'
_chemical_formula_sum            'C10 H8 O3'
_chemical_formula_weight         176.16
_chemical_name_systematic
;
2-Propynyl 2-hydroxybenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.191(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7150(14)
_cell_length_b                   12.7972(10)
_cell_length_c                   7.2310(7)
_cell_measurement_reflns_used    3378
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.2
_cell_volume                     1731.8(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 16.0774
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford-Diffraction GEMINI S Ultra'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10756
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.039
_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)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                1941
_reflns_number_total             3081
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2601.cif
_cod_data_source_block           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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224793
_cod_database_fobs_code          2224793
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.47564(6) 0.17697(9) 0.12869(19) 0.0639(5) Uani . . 1.000
O O7 0.57032(6) 0.02715(9) 0.10015(17) 0.0548(5) Uani . . 1.000
O O8 0.68501(5) 0.06996(8) 0.06527(16) 0.0471(4) Uani . . 1.000
C C1 0.53250(9) 0.24189(13) 0.1244(2) 0.0435(6) Uani . . 1.000
C C2 0.60284(8) 0.20595(12) 0.1059(2) 0.0370(5) Uani . . 1.000
C C3 0.65779(8) 0.27917(13) 0.1010(2) 0.0464(6) Uani . . 1.000
C C4 0.64437(10) 0.38407(14) 0.1112(3) 0.0554(7) Uani . . 1.000
C C5 0.57450(11) 0.41802(14) 0.1295(3) 0.0580(7) Uani . . 1.000
C C6 0.51933(9) 0.34830(14) 0.1376(2) 0.0535(7) Uani . . 1.000
C C7 0.61613(8) 0.09414(12) 0.0911(2) 0.0387(6) Uani . . 1.000
C C8 0.69957(9) -0.04016(13) 0.0400(3) 0.0529(7) Uani . . 1.000
C C9 0.77295(9) -0.05066(13) -0.0228(2) 0.0497(7) Uani . . 1.000
C C10 0.83132(10) -0.06146(15) -0.0747(3) 0.0633(8) Uani . . 1.000
O O11 1.00806(6) 0.04958(11) 0.2637(2) 0.0843(6) Uani . . 1.000
O O17 0.91622(6) -0.09764(10) 0.33340(19) 0.0675(5) Uani . . 1.000
O O18 0.80791(6) -0.05357(8) 0.43315(15) 0.0496(4) Uani . . 1.000
C C11 0.95424(9) 0.11680(14) 0.3039(3) 0.0528(7) Uani . . 1.000
C C12 0.88641(8) 0.08199(13) 0.3537(2) 0.0428(6) Uani . . 1.000
C C13 0.83356(9) 0.15589(13) 0.3864(2) 0.0516(7) Uani . . 1.000
C C14 0.84724(10) 0.26037(15) 0.3751(3) 0.0624(8) Uani . . 1.000
C C15 0.91532(11) 0.29250(15) 0.3294(3) 0.0661(8) Uani . . 1.000
C C16 0.96819(10) 0.22262(16) 0.2939(3) 0.0641(8) Uani . . 1.000
C C17 0.87317(9) -0.02986(13) 0.3700(2) 0.0453(6) Uani . . 1.000
C C18 0.79398(10) -0.16364(13) 0.4549(3) 0.0561(7) Uani . . 1.000
C C19 0.72292(10) -0.17626(13) 0.5328(2) 0.0513(7) Uani . . 1.000
C C20 0.66642(10) -0.19093(15) 0.5941(3) 0.0627(8) Uani . . 1.000
H H1 0.48950 0.11110 0.10160 0.0760 Uiso . . 1.000
H H3 0.70590 0.25560 0.08950 0.0550 Uiso . . 1.000
H H4 0.68250 0.43350 0.10570 0.0670 Uiso . . 1.000
H H5 0.56540 0.49150 0.13700 0.0690 Uiso . . 1.000
H H6 0.47180 0.37330 0.15270 0.0630 Uiso . . 1.000
H H8A 0.69370 -0.07620 0.15400 0.0630 Uiso . . 1.000
H H8B 0.66820 -0.06890 -0.04980 0.0630 Uiso . . 1.000
H H10 0.87890 -0.07030 -0.11700 0.0750 Uiso . . 1.000
H H11 0.99390 -0.01650 0.28820 0.0990 Uiso . . 1.000
H H13 0.78680 0.13280 0.42100 0.0610 Uiso . . 1.000
H H14 0.81070 0.31060 0.39670 0.0750 Uiso . . 1.000
H H15 0.92580 0.36530 0.32450 0.0790 Uiso . . 1.000
H H16 1.01500 0.24600 0.26110 0.0790 Uiso . . 1.000
H H18A 0.79640 -0.19700 0.33770 0.0640 Uiso . . 1.000
H H18B 0.82850 -0.19340 0.53560 0.0640 Uiso . . 1.000
H H20 0.62010 -0.20280 0.64430 0.0760 Uiso . . 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O8 C8 . . . 115.11(12) no
C1 O1 H1 . . . 110.00 no
C17 O18 C18 . . . 115.08(13) no
C11 O11 H11 . . . 109.00 no
O1 C1 C6 . . . 117.52(15) no
O1 C1 C2 . . . 122.74(15) no
C2 C1 C6 . . . 119.73(15) no
C1 C2 C3 . . . 118.42(14) no
C1 C2 C7 . . . 119.36(14) no
C3 C2 C7 . . . 122.22(14) no
C2 C3 C4 . . . 121.57(15) no
C3 C4 C5 . . . 119.13(16) no
C4 C5 C6 . . . 120.89(17) no
C1 C6 C5 . . . 120.25(16) no
O7 C7 O8 . . . 121.63(14) no
O7 C7 C2 . . . 124.67(14) no
O8 C7 C2 . . . 113.70(13) no
O8 C8 C9 . . . 107.93(13) no
C8 C9 C10 . . . 178.35(19) no
C2 C3 H3 . . . 119.00 no
C4 C3 H3 . . . 119.00 no
C5 C4 H4 . . . 120.00 no
C3 C4 H4 . . . 121.00 no
C4 C5 H5 . . . 119.00 no
C6 C5 H5 . . . 120.00 no
C1 C6 H6 . . . 120.00 no
C5 C6 H6 . . . 119.00 no
O8 C8 H8B . . . 110.00 no
C9 C8 H8A . . . 110.00 no
H8A C8 H8B . . . 109.00 no
C9 C8 H8B . . . 109.00 no
O8 C8 H8A . . . 110.00 no
C9 C10 H10 . . . 180.00 no
O11 C11 C16 . . . 118.02(16) no
C12 C11 C16 . . . 119.96(16) no
O11 C11 C12 . . . 122.01(16) no
C11 C12 C13 . . . 118.42(15) no
C11 C12 C17 . . . 119.34(15) no
C13 C12 C17 . . . 122.24(14) no
C12 C13 C14 . . . 121.55(16) no
C13 C14 C15 . . . 118.69(17) no
C14 C15 C16 . . . 121.51(18) no
C11 C16 C15 . . . 119.84(18) no
O17 C17 O18 . . . 121.26(15) no
O17 C17 C12 . . . 124.83(15) no
O18 C17 C12 . . . 113.91(14) no
O18 C18 C19 . . . 108.46(14) no
C18 C19 C20 . . . 177.08(19) no
C12 C13 H13 . . . 119.00 no
C14 C13 H13 . . . 119.00 no
C13 C14 H14 . . . 121.00 no
C15 C14 H14 . . . 120.00 no
C14 C15 H15 . . . 119.00 no
C16 C15 H15 . . . 119.00 no
C11 C16 H16 . . . 120.00 no
C15 C16 H16 . . . 121.00 no
O18 C18 H18A . . . 109.00 no
O18 C18 H18B . . . 110.00 no
C19 C18 H18A . . . 110.00 no
C19 C18 H18B . . . 110.00 no
H18A C18 H18B . . . 109.00 no
C19 C20 H20 . . . 180.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.351(2) no
O7 C7 . . 1.2143(19) no
O8 C7 . . 1.3394(18) no
O8 C8 . . 1.447(2) no
O1 H1 . . 0.9000 no
O11 C11 . . 1.357(2) no
O17 C17 . . 1.214(2) no
O18 C17 . . 1.340(2) no
O18 C18 . . 1.441(2) no
O11 H11 . . 0.9000 no
C1 C6 . . 1.387(2) no
C1 C2 . . 1.401(2) no
C2 C3 . . 1.392(2) no
C2 C7 . . 1.456(2) no
C3 C4 . . 1.368(2) no
C4 C5 . . 1.385(3) no
C5 C6 . . 1.366(3) no
C8 C9 . . 1.454(2) no
C9 C10 . . 1.165(3) no
C3 H3 . . 0.9500 no
C4 H4 . . 0.9500 no
C5 H5 . . 0.9600 no
C6 H6 . . 0.9500 no
C8 H8B . . 0.9500 no
C8 H8A . . 0.9500 no
C10 H10 . . 0.9500 no
C11 C12 . . 1.394(2) no
C11 C16 . . 1.381(3) no
C12 C17 . . 1.458(2) no
C12 C13 . . 1.389(2) no
C13 C14 . . 1.364(3) no
C14 C15 . . 1.380(3) no
C15 C16 . . 1.359(3) no
C18 C19 . . 1.455(3) no
C19 C20 . . 1.163(3) no
C13 H13 . . 0.9600 no
C14 H14 . . 0.9500 no
C15 H15 . . 0.9500 no
C16 H16 . . 0.9600 no
C18 H18A . . 0.9500 no
C18 H18B . . 0.9500 no
C20 H20 . . 0.9500 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O7 2.6193(16) . . no
O1 O7 3.2081(17) . 3_655 no
O1 C20 3.340(2) . 3_656 no
O7 O1 3.2081(17) . 3_655 no
O7 O1 2.6193(16) . . no
O7 C6 3.416(2) . 2_645 no
O7 O7 3.0795(17) . 3_655 no
O8 C4 3.419(2) . 4_554 no
O11 O17 2.6007(18) . . no
O11 C10 3.310(2) . 3_755 no
O17 O11 2.6007(18) . . no
O17 C16 3.291(2) . 2_745 no
O17 C10 3.379(3) . . no
O18 C9 3.3593(18) . . no
O1 H20 2.4600 . 3_656 no
O7 H6 2.7800 . 2_645 no
O7 H8B 2.4600 . . no
O7 H1 1.8600 . . no
O7 H8A 2.6900 . . no
O7 H1 2.5500 . 3_655 no
O8 H3 2.4100 . . no
O11 H15 2.7400 . 2_745 no
O11 H10 2.3800 . 3_755 no
O17 H11 1.8200 . . no
O17 H18A 2.5800 . . no
O17 H18B 2.5200 . . no
O17 H16 2.4800 . 2_745 no
O18 H13 2.4200 . . no
C4 O8 3.419(2) . 4_555 no
C4 C7 3.523(3) . 4_555 no
C5 C7 3.429(3) . 4_555 no
C6 O7 3.416(2) . 2_655 no
C7 C4 3.523(3) . 4_554 no
C7 C5 3.429(3) . 4_554 no
C8 C20 3.519(3) . 4_544 no
C9 C17 3.409(2) . . no
C9 O18 3.3593(18) . . no
C10 O11 3.310(2) . 3_755 no
C10 C18 3.593(3) . 4_544 no
C10 C17 3.332(3) . . no
C10 O17 3.379(3) . . no
C14 C15 3.584(3) . 4_555 no
C15 C14 3.584(3) . 4_554 no
C15 C16 3.504(3) . 4_555 no
C16 O17 3.291(2) . 2_755 no
C16 C15 3.504(3) . 4_554 no
C17 C9 3.409(2) . . no
C17 C10 3.332(3) . . no
C18 C10 3.593(3) . 4_545 no
C20 O1 3.340(2) . 3_656 no
C20 C8 3.519(3) . 4_545 no
C3 H13 2.9700 . 4_554 no
C4 H13 3.0100 . 4_554 no
C7 H1 2.3800 . . no
C13 H3 3.0300 . 4_555 no
C14 H3 3.0800 . 4_555 no
C15 H11 3.1000 . 2_755 no
C17 H11 2.3400 . . no
C18 H8A 3.0800 . . no
C19 H18A 3.0600 . 4_545 no
C19 H8A 3.0700 . . no
C20 H8B 3.0100 . 1_556 no
C20 H8A 3.0500 . 4_545 no
H1 O7 1.8600 . . no
H1 C7 2.3800 . . no
H1 O7 2.5500 . 3_655 no
H3 C13 3.0300 . 4_554 no
H3 C14 3.0800 . 4_554 no
H3 H13 2.4100 . 4_554 no
H3 H14 2.5500 . 4_554 no
H3 O8 2.4100 . . no
H4 H13 2.5200 . 4_554 no
H6 O7 2.7800 . 2_655 no
H8A C18 3.0800 . . no
H8A C19 3.0700 . . no
H8A C20 3.0500 . 4_544 no
H8A O7 2.6900 . . no
H8B C20 3.0100 . 1_554 no
H8B O7 2.4600 . . no
H10 O11 2.3800 . 3_755 no
H11 O17 1.8200 . . no
H11 C17 2.3400 . . no
H11 C15 3.1000 . 2_745 no
H11 H15 2.2800 . 2_745 no
H13 O18 2.4200 . . no
H13 C3 2.9700 . 4_555 no
H13 C4 3.0100 . 4_555 no
H13 H3 2.4100 . 4_555 no
H13 H4 2.5200 . 4_555 no
H14 H3 2.5500 . 4_555 no
H15 O11 2.7400 . 2_755 no
H15 H11 2.2800 . 2_755 no
H16 O17 2.4800 . 2_755 no
H18A O17 2.5800 . . no
H18A C19 3.0600 . 4_544 no
H18B O17 2.5200 . . no
H20 O1 2.4600 . 3_656 no
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
O1 H1 O7 . 0.90 1.86 2.6193(16) 141 yes
O1 H1 O7 3_655 0.90 2.55 3.2081(17) 130 yes
O11 H11 O17 . 0.90 1.82 2.6007(18) 144 yes
C10 H10 O11 3_755 0.95 2.38 3.310(2) 165 yes
C16 H16 O17 2_755 0.960 2.48 3.291(2) 143 yes
C20 H20 O1 3_656 0.95 2.46 3.340(2) 154 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 O8 C7 O7 . . . . 3.0(2) no
C8 O8 C7 C2 . . . . -176.81(14) no
C7 O8 C8 C9 . . . . 168.65(13) no
C18 O18 C17 O17 . . . . 0.6(2) no
C18 O18 C17 C12 . . . . -178.56(14) no
C17 O18 C18 C19 . . . . 177.13(13) no
C6 C1 C2 C7 . . . . -179.66(13) no
O1 C1 C6 C5 . . . . -178.39(16) no
C2 C1 C6 C5 . . . . 1.1(2) no
O1 C1 C2 C7 . . . . -0.2(2) no
C6 C1 C2 C3 . . . . -0.1(2) no
O1 C1 C2 C3 . . . . 179.35(14) no
C1 C2 C3 C4 . . . . -0.9(2) no
C7 C2 C3 C4 . . . . 178.62(16) no
C3 C2 C7 O8 . . . . -2.5(2) no
C1 C2 C7 O7 . . . . -2.8(2) no
C1 C2 C7 O8 . . . . 177.01(13) no
C3 C2 C7 O7 . . . . 177.69(15) no
C2 C3 C4 C5 . . . . 0.9(3) no
C3 C4 C5 C6 . . . . 0.1(3) no
C4 C5 C6 C1 . . . . -1.1(3) no
O11 C11 C12 C13 . . . . -177.77(16) no
O11 C11 C12 C17 . . . . 2.3(3) no
C16 C11 C12 C13 . . . . 2.1(3) no
C16 C11 C12 C17 . . . . -177.86(17) no
O11 C11 C16 C15 . . . . 178.65(19) no
C12 C11 C16 C15 . . . . -1.2(3) no
C11 C12 C13 C14 . . . . -1.6(2) no
C17 C12 C13 C14 . . . . 178.33(16) no
C11 C12 C17 O17 . . . . -4.3(2) no
C11 C12 C17 O18 . . . . 174.83(15) no
C13 C12 C17 O17 . . . . 175.82(15) no
C13 C12 C17 O18 . . . . -5.1(2) no
C12 C13 C14 C15 . . . . 0.2(3) no
C13 C14 C15 C16 . . . . 0.7(3) no
C14 C15 C16 C11 . . . . -0.2(3) no
