#------------------------------------------------------------------------------
#$Date: 2023-03-04 17:30:25 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281304 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/63/7246390.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_7246390
loop_
_publ_author_name
'Yu, Xiaotan'
'Gu, Xiaoxia'
'Zhao, Yunpeng'
'Wang, Fengqing'
'Sun, Weiguang'
'Qi, Changxing'
'Gu, Lianghu'
'Zhang, Yonghui'
_publ_section_title
;
 Collective synthesis of aspulvinone and its analogues by vinylogous aldol
 condensation of substituted tetronic acids with aldehydes.
;
_journal_issue                   7
_journal_name_full               'RSC advances'
_journal_page_first              4859
_journal_page_last               4864
_journal_paper_doi               10.1039/d2ra08133d
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C27 H24 O6'
_chemical_formula_weight         444.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-09-01 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.718(2)
_cell_angle_beta                 91.618(2)
_cell_angle_gamma                101.288(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4836(2)
_cell_length_b                   10.8282(2)
_cell_length_c                   11.0718(3)
_cell_measurement_reflns_used    18352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.600
_cell_measurement_theta_min      4.338
_cell_volume                     1101.30(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23562
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.901
_diffrn_reflns_theta_min         4.336
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0391
_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)+(0.0544P)²+0.4453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4251
_reflns_number_total             4375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra08133d2.cif
_cod_data_source_block           1_a_CCDC1
_cod_database_code               7246390
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.860
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.02316(13) 0.52646(13) 1.24356(13) 0.0253(3) Uani 1 1 d . . . . .
H1A H -0.0721 0.4609 1.1572 0.038 Uiso 1 1 calc R U . . .
H1B H -0.0827 0.5602 1.3081 0.038 Uiso 1 1 calc R U . . .
H1C H 0.0310 0.4803 1.2731 0.038 Uiso 1 1 calc R U . . .
C2 C 0.17580(13) 0.20895(12) 0.88041(13) 0.0238(3) Uani 1 1 d . . . . .
H2A H 0.1935 0.1234 0.8133 0.036 Uiso 1 1 calc R U . . .
H2B H 0.0902 0.2167 0.8559 0.036 Uiso 1 1 calc R U . . .
H2C H 0.1792 0.2076 0.9666 0.036 Uiso 1 1 calc R U . . .
C3 C 0.25554(11) 0.45769(12) 0.97234(11) 0.0184(2) Uani 1 1 d . . . . .
C4 C 0.16326(11) 0.47795(12) 1.06336(12) 0.0198(2) Uani 1 1 d . . . . .
H4 H 0.1131 0.4017 1.0716 0.024 Uiso 1 1 calc R U . . .
C5 C 0.14701(11) 0.61337(13) 1.14159(12) 0.0208(2) Uani 1 1 d . . . . .
C6 C 0.22360(12) 0.72854(13) 1.13144(12) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.2119 0.8188 1.1835 0.027 Uiso 1 1 calc R U . . .
C7 C 0.31710(12) 0.70732(12) 1.04320(12) 0.0210(2) Uani 1 1 d . . . . .
H7 H 0.3688 0.7846 1.0379 0.025 Uiso 1 1 calc R U . . .
C8 C 0.33611(11) 0.57195(12) 0.96123(12) 0.0185(2) Uani 1 1 d . . . . .
C9 C 0.42712(11) 0.54326(12) 0.86028(12) 0.0191(2) Uani 1 1 d . . . . .
H9 H 0.4203 0.4487 0.8022 0.023 Uiso 1 1 calc R U . . .
C10 C 0.51905(11) 0.63478(12) 0.84010(12) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.60242(11) 0.60653(12) 0.73214(12) 0.0185(2) Uani 1 1 d . . . . .
C12 C 0.67841(11) 0.72988(12) 0.74592(12) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.64473(11) 0.84068(12) 0.86544(12) 0.0192(2) Uani 1 1 d . . . . .
C14 C 1.07230(12) 0.85136(15) 0.89446(14) 0.0279(3) Uani 1 1 d . . . . .
H14A H 1.1277 0.7959 0.8378 0.042 Uiso 1 1 calc R U . . .
H14B H 1.0784 0.8491 0.9801 0.042 Uiso 1 1 calc R U . . .
H14C H 1.0999 0.9469 0.9081 0.042 Uiso 1 1 calc R U . . .
C15 C 0.91061(12) 0.80229(12) 0.71338(12) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.77656(11) 0.76636(12) 0.66593(12) 0.0189(2) Uani 1 1 d . . . . .
C17 C 0.73879(13) 0.77160(13) 0.54721(13) 0.0243(3) Uani 1 1 d . . . . .
H17 H 0.6502 0.7492 0.5155 0.029 Uiso 1 1 calc R U . . .
C18 C 0.83214(14) 0.81002(14) 0.47525(13) 0.0271(3) Uani 1 1 d . . . . .
H18 H 0.8060 0.8135 0.3960 0.033 Uiso 1 1 calc R U . . .
C19 C 0.96395(13) 0.84303(13) 0.52212(13) 0.0250(3) Uani 1 1 d . . . . .
H19 H 1.0262 0.8679 0.4735 0.030 Uiso 1 1 calc R U . . .
C20 C 1.00445(12) 0.83951(12) 0.64089(13) 0.0221(3) Uani 1 1 d . . . . .
H20 H 1.0933 0.8618 0.6718 0.027 Uiso 1 1 calc R U . . .
C21 C 0.68074(12) 0.44157(13) 0.54263(13) 0.0240(3) Uani 1 1 d . . . . .
H21A H 0.7701 0.4817 0.5877 0.029 Uiso 1 1 calc R U . . .
H21B H 0.6669 0.4821 0.4819 0.029 Uiso 1 1 calc R U . . .
C22 C 0.65831(12) 0.28518(13) 0.46520(13) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.65838(14) 0.20221(15) 0.53195(14) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.6736 0.2442 0.6258 0.037 Uiso 1 1 calc R U . . .
C24 C 0.63588(15) 0.05715(16) 0.45913(17) 0.0377(3) Uani 1 1 d . . . . .
H24 H 0.6376 0.0021 0.5041 0.045 Uiso 1 1 calc R U . . .
C25 C 0.61069(14) -0.00630(14) 0.31848(17) 0.0379(4) Uani 1 1 d . . . . .
H25 H 0.5910 -0.1040 0.2699 0.046 Uiso 1 1 calc R U . . .
C26 C 0.61501(13) 0.07565(15) 0.25141(14) 0.0320(3) Uani 1 1 d . . . . .
H26 H 0.6025 0.0338 0.1574 0.038 Uiso 1 1 calc R U . . .
C27 C 0.63803(12) 0.22083(14) 0.32482(13) 0.0260(3) Uani 1 1 d . . . . .
H27 H 0.6399 0.2759 0.2794 0.031 Uiso 1 1 calc R U . . .
O1 O 0.05781(9) 0.64280(9) 1.23193(9) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.27194(8) 0.32686(8) 0.88851(9) 0.02193(19) Uani 1 1 d . . . . .
O3 O 0.58878(8) 0.47200(9) 0.64149(9) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.54851(8) 0.77953(8) 0.92010(8) 0.01980(19) Uani 1 1 d . . . . .
O5 O 0.68500(8) 0.96661(9) 0.91731(9) 0.0247(2) Uani 1 1 d . . . . .
O6 O 0.93942(8) 0.79493(9) 0.83094(9) 0.0230(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 122.07(10) . . ?
O2 C3 C8 116.40(10) . . ?
C4 C3 C8 121.53(11) . . ?
C5 C4 C3 119.30(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O1 C5 C4 123.29(11) . . ?
O1 C5 C6 116.09(11) . . ?
C4 C5 C6 120.62(11) . . ?
C7 C6 C5 119.46(11) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.84(11) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 117.22(11) . . ?
C7 C8 C9 123.81(11) . . ?
C3 C8 C9 118.84(10) . . ?
C10 C9 C8 128.71(11) . . ?
C10 C9 H9 115.6 . . ?
C8 C9 H9 115.6 . . ?
C9 C10 O4 124.28(10) . . ?
C9 C10 C11 128.50(11) . . ?
O4 C10 C11 107.18(9) . . ?
O3 C11 C12 133.35(11) . . ?
O3 C11 C10 117.16(10) . . ?
C12 C11 C10 109.47(10) . . ?
C11 C12 C13 106.23(10) . . ?
C11 C12 C16 133.51(11) . . ?
C13 C12 C16 120.24(10) . . ?
O5 C13 O4 120.09(10) . . ?
O5 C13 C12 130.89(11) . . ?
O4 C13 C12 109.01(9) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 C20 124.25(11) . . ?
O6 C15 C16 115.25(10) . . ?
C20 C15 C16 120.49(11) . . ?
C17 C16 C15 118.92(11) . . ?
C17 C16 C12 121.43(11) . . ?
C15 C16 C12 119.60(10) . . ?
C16 C17 C18 120.74(12) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.69(12) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.79(11) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.35(11) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
O3 C21 C22 107.82(10) . . ?
O3 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O3 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C27 119.08(12) . . ?
C23 C22 C21 120.73(12) . . ?
C27 C22 C21 120.18(12) . . ?
C24 C23 C22 120.22(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.01(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.02(13) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.62(13) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 120.94(13) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C5 O1 C1 117.35(9) . . ?
C3 O2 C2 117.03(9) . . ?
C11 O3 C21 117.40(9) . . ?
C10 O4 C13 108.10(9) . . ?
C15 O6 C14 117.23(9) . . ?
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
C1 O1 1.4326(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.4303(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O2 1.3643(14) . ?
C3 C4 1.3950(16) . ?
C3 C8 1.4100(16) . ?
C4 C5 1.3905(17) . ?
C4 H4 0.9300 . ?
C5 O1 1.3672(14) . ?
C5 C6 1.3954(17) . ?
C6 C7 1.3840(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.4078(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.4597(16) . ?
C9 C10 1.3384(17) . ?
C9 H9 0.9300 . ?
C10 O4 1.3881(13) . ?
C10 C11 1.4603(16) . ?
C11 O3 1.3384(14) . ?
C11 C12 1.3571(16) . ?
C12 C13 1.4593(16) . ?
C12 C16 1.4815(16) . ?
C13 O5 1.2036(14) . ?
C13 O4 1.3939(14) . ?
C14 O6 1.4308(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O6 1.3671(15) . ?
C15 C20 1.3945(16) . ?
C15 C16 1.4033(17) . ?
C16 C17 1.3900(17) . ?
C17 C18 1.3920(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.3826(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.3890(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O3 1.4515(14) . ?
C21 C22 1.4935(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.3891(19) . ?
C22 C27 1.3892(18) . ?
C23 C24 1.385(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.3862(19) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
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
O2 C3 C4 C5 -177.00(11) . . . . ?
C8 C3 C4 C5 2.32(18) . . . . ?
C3 C4 C5 O1 179.09(11) . . . . ?
C3 C4 C5 C6 -1.19(18) . . . . ?
O1 C5 C6 C7 179.30(11) . . . . ?
C4 C5 C6 C7 -0.45(18) . . . . ?
C5 C6 C7 C8 1.02(19) . . . . ?
C6 C7 C8 C3 0.06(18) . . . . ?
C6 C7 C8 C9 175.71(11) . . . . ?
O2 C3 C8 C7 177.61(10) . . . . ?
C4 C3 C8 C7 -1.74(17) . . . . ?
O2 C3 C8 C9 1.74(16) . . . . ?
C4 C3 C8 C9 -177.62(11) . . . . ?
C7 C8 C9 C10 10.5(2) . . . . ?
C3 C8 C9 C10 -173.92(12) . . . . ?
C8 C9 C10 O4 3.2(2) . . . . ?
C8 C9 C10 C11 -174.37(12) . . . . ?
C9 C10 C11 O3 -1.35(19) . . . . ?
O4 C10 C11 O3 -179.27(9) . . . . ?
C9 C10 C11 C12 177.37(12) . . . . ?
O4 C10 C11 C12 -0.55(13) . . . . ?
O3 C11 C12 C13 178.78(12) . . . . ?
C10 C11 C12 C13 0.34(13) . . . . ?
O3 C11 C12 C16 0.5(2) . . . . ?
C10 C11 C12 C16 -177.90(12) . . . . ?
C11 C12 C13 O5 -179.35(13) . . . . ?
C16 C12 C13 O5 -0.8(2) . . . . ?
C11 C12 C13 O4 -0.01(13) . . . . ?
C16 C12 C13 O4 178.51(10) . . . . ?
O6 C15 C16 C17 179.76(10) . . . . ?
C20 C15 C16 C17 -1.46(17) . . . . ?
O6 C15 C16 C12 2.42(16) . . . . ?
C20 C15 C16 C12 -178.79(10) . . . . ?
C11 C12 C16 C17 78.48(18) . . . . ?
C13 C12 C16 C17 -99.57(14) . . . . ?
C11 C12 C16 C15 -104.26(16) . . . . ?
C13 C12 C16 C15 77.70(15) . . . . ?
C15 C16 C17 C18 0.84(18) . . . . ?
C12 C16 C17 C18 178.12(11) . . . . ?
C16 C17 C18 C19 0.15(19) . . . . ?
C17 C18 C19 C20 -0.55(19) . . . . ?
C18 C19 C20 C15 -0.06(18) . . . . ?
O6 C15 C20 C19 179.74(11) . . . . ?
C16 C15 C20 C19 1.08(17) . . . . ?
O3 C21 C22 C23 -52.74(16) . . . . ?
O3 C21 C22 C27 127.75(12) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 C24 179.21(12) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C23 C24 C25 C26 3.4(2) . . . . ?
C24 C25 C26 C27 -3.2(2) . . . . ?
C25 C26 C27 C22 0.7(2) . . . . ?
C23 C22 C27 C26 1.51(19) . . . . ?
C21 C22 C27 C26 -178.97(12) . . . . ?
C4 C5 O1 C1 -0.88(17) . . . . ?
C6 C5 O1 C1 179.38(11) . . . . ?
C4 C3 O2 C2 10.53(16) . . . . ?
C8 C3 O2 C2 -168.83(10) . . . . ?
C12 C11 O3 C21 8.1(2) . . . . ?
C10 C11 O3 C21 -173.57(10) . . . . ?
C22 C21 O3 C11 172.57(10) . . . . ?
C9 C10 O4 C13 -177.51(11) . . . . ?
C11 C10 O4 C13 0.52(12) . . . . ?
O5 C13 O4 C10 179.09(11) . . . . ?
C12 C13 O4 C10 -0.33(12) . . . . ?
C20 C15 O6 C14 10.83(17) . . . . ?
C16 C15 O6 C14 -170.44(10) . . . . ?
