#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:09:26 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060373.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_7060373
loop_
_publ_author_name
'Ganie, Arshid A.'
'Ismail, Thufail M.'
'Sajith, P. K.'
'Dar, Aijaz A.'
_publ_section_title
;
 Validation of the supramolecular synthon preference through DFT and
 physicochemical property investigations of pyridyl salts of
 organo-sulfonates
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4780
_journal_page_last               4790
_journal_paper_doi               10.1039/D0NJ05485B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C43 H60 N4 O20 S2'
_chemical_formula_sum            'C43 H60 N4 O20 S2'
_chemical_formula_weight         1017.07
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.946(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9044(10)
_cell_length_b                   14.3770(12)
_cell_length_c                   23.532(2)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0000
_cell_measurement_theta_min      1.8070
_cell_volume                     4701.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37287
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.049
_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     318
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_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)+(0.0405P)²+5.5981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3372
_reflns_number_total             4127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05485b2.cif
_cod_data_source_block           aag456_mo
_cod_depositor_comments
'Adding full bibliography for 7060371--7060373.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.31674(4) 0.92968(3) 0.19463(2) 0.02285(15) Uani 1 1 d . . .
O7 O 0.51218(12) -0.00572(10) 0.59028(6) 0.0377(4) Uani 1 1 d G . .
H7A H 0.5269 0.0392 0.5674 0.057 Uiso 1 1 d G . .
H7B H 0.4646 0.0160 0.6093 0.057 Uiso 1 1 d G . .
O10 O 0.55280(12) 0.11659(10) 0.50632(6) 0.0393(4) Uani 1 1 d G . .
H10B H 0.5286 0.0962 0.4741 0.059 Uiso 1 1 d G . .
H10A H 0.5543 0.1767 0.5023 0.059 Uiso 1 1 d G . .
O3 O 0.36392(13) 1.00692(10) 0.22323(7) 0.0394(4) Uani 1 1 d . . .
O5 O 0.70585(10) 0.45727(9) 0.51103(6) 0.0255(3) Uani 1 1 d . . .
O2 O 0.21246(11) 0.93720(11) 0.19315(7) 0.0365(4) Uani 1 1 d . . .
O1 O 0.35330(13) 0.91385(11) 0.13835(7) 0.0411(4) Uani 1 1 d . . .
O4 O 0.59983(10) 0.30350(9) 0.51400(6) 0.0263(3) Uani 1 1 d . . .
O6 O 0.44071(11) 0.27637(10) 0.45283(6) 0.0289(4) Uani 1 1 d . . .
O9 O 0.38096(13) 0.75080(10) 0.07389(7) 0.0428(4) Uani 1 1 d G . .
H9A H 0.3769 0.8054 0.0895 0.064 Uiso 1 1 d G . .
H9B H 0.4112 0.7607 0.0427 0.064 Uiso 1 1 d G . .
O8 O 0.67384(17) -0.06032(13) 0.66139(7) 0.0741(7) Uani 1 1 d G . .
H8A H 0.6230 -0.0494 0.6398 0.111 Uiso 1 1 d G . .
H8B H 0.6528 -0.0602 0.6958 0.111 Uiso 1 1 d G . .
N2 N 0.74908(13) 0.28426(12) 0.58518(8) 0.0250(4) Uani 1 1 d . . .
N1 N 0.41452(12) 0.59126(11) 0.33115(7) 0.0239(4) Uani 1 1 d . . .
H1N H 0.3777 0.5421 0.3257 0.029 Uiso 1 1 calc R . .
C20 C 0.74313(15) 0.19380(15) 0.59783(9) 0.0265(5) Uani 1 1 d . . .
H20 H 0.6976 0.1555 0.5779 0.032 Uiso 1 1 calc R . .
C19 C 0.80261(15) 0.15625(14) 0.63949(9) 0.0258(5) Uani 1 1 d . . .
H19 H 0.7976 0.0921 0.6486 0.031 Uiso 1 1 calc R . .
C18 C 0.87020(14) 0.21137(14) 0.66852(8) 0.0219(4) Uani 1 1 d . . .
C21 C 0.93520(15) 0.16703(14) 0.71281(9) 0.0260(5) Uani 1 1 d . . .
H21A H 0.9769 0.1223 0.6933 0.031 Uiso 1 1 calc R . .
H21B H 0.8944 0.1305 0.7383 0.031 Uiso 1 1 calc R . .
C22 C 1.0000 0.2290(2) 0.7500 0.0259(7) Uani 1 2 d S . .
H22A H 0.9605 0.2693 0.7741 0.031 Uiso 0.50 1 calc PR . .
H22B H 1.0395 0.2693 0.7259 0.031 Uiso 0.50 1 calc PR . .
C17 C 0.87354(16) 0.30535(15) 0.65404(9) 0.0282(5) Uani 1 1 d . . .
H17 H 0.9184 0.3455 0.6730 0.034 Uiso 1 1 calc R . .
C16 C 0.81213(16) 0.33987(15) 0.61240(9) 0.0288(5) Uani 1 1 d . . .
H16 H 0.8145 0.4040 0.6028 0.035 Uiso 1 1 calc R . .
C1 C 0.34549(14) 0.82898(13) 0.23533(8) 0.0204(4) Uani 1 1 d . . .
C6 C 0.30981(16) 0.74245(14) 0.21883(9) 0.0263(5) Uani 1 1 d . . .
H6 H 0.2690 0.7370 0.1858 0.032 Uiso 1 1 calc R . .
C5 C 0.33381(16) 0.66422(14) 0.25059(9) 0.0280(5) Uani 1 1 d . . .
H5 H 0.3099 0.6049 0.2392 0.034 Uiso 1 1 calc R . .
C4 C 0.39273(14) 0.67254(14) 0.29897(9) 0.0220(4) Uani 1 1 d . . .
C7 C 0.48722(15) 0.58515(14) 0.36901(9) 0.0241(5) Uani 1 1 d . . .
H7 H 0.5286 0.6377 0.3718 0.029 Uiso 1 1 calc R . .
C8 C 0.51011(14) 0.51102(14) 0.40506(8) 0.0222(4) Uani 1 1 d . . .
C13 C 0.59513(14) 0.52207(14) 0.43972(9) 0.0233(4) Uani 1 1 d . . .
H13 H 0.6317 0.5777 0.4372 0.028 Uiso 1 1 calc R . .
C12 C 0.62473(14) 0.45401(13) 0.47642(8) 0.0205(4) Uani 1 1 d . . .
C14 C 0.76750(16) 0.53569(15) 0.50278(10) 0.0314(5) Uani 1 1 d . . .
H14B H 0.7871 0.5372 0.4632 0.047 Uiso 1 1 calc R . .
H14C H 0.8247 0.5304 0.5281 0.047 Uiso 1 1 calc R . .
H14A H 0.7329 0.5931 0.5114 0.047 Uiso 1 1 calc R . .
C2 C 0.40467(15) 0.83698(14) 0.28342(9) 0.0233(4) Uani 1 1 d . . .
H2 H 0.4294 0.8961 0.2944 0.028 Uiso 1 1 calc R . .
C3 C 0.42817(15) 0.75874(14) 0.31576(9) 0.0240(5) Uani 1 1 d . . .
H3 H 0.4682 0.7643 0.3491 0.029 Uiso 1 1 calc R . .
C9 C 0.45556(14) 0.42757(14) 0.40882(8) 0.0220(4) Uani 1 1 d . . .
H9 H 0.3986 0.4193 0.3860 0.026 Uiso 1 1 calc R . .
C10 C 0.48582(14) 0.36009(13) 0.44533(8) 0.0216(4) Uani 1 1 d . . .
C11 C 0.57194(15) 0.36884(13) 0.48101(8) 0.0211(4) Uani 1 1 d . . .
C15 C 0.36469(17) 0.25332(16) 0.41282(10) 0.0342(5) Uani 1 1 d . . .
H15A H 0.3114 0.2973 0.4167 0.051 Uiso 1 1 calc R . .
H15C H 0.3420 0.1901 0.4202 0.051 Uiso 1 1 calc R . .
H15B H 0.3885 0.2568 0.3742 0.051 Uiso 1 1 calc R . .
H2N H 0.7073(19) 0.3046(18) 0.5592(11) 0.040(7) Uiso 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 0.0033 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
O3 S1 O1 112.20(11) . . ?
O3 S1 O2 113.01(10) . . ?
O1 S1 O2 111.69(10) . . ?
O3 S1 C1 106.59(9) . . ?
O1 S1 C1 106.55(9) . . ?
O2 S1 C1 106.26(9) . . ?
H7A O7 H7B 104.5 . . ?
H10B O10 H10A 104.5 . . ?
C12 O5 C14 115.50(15) . . ?
C10 O6 C15 116.72(16) . . ?
H9A O9 H9B 104.5 . . ?
H8A O8 H8B 104.5 . . ?
C16 N2 C20 121.36(19) . . ?
C16 N2 H2N 122.9(17) . . ?
C20 N2 H2N 115.7(17) . . ?
C7 N1 C4 123.81(17) . . ?
C7 N1 H1N 118.1 . . ?
C4 N1 H1N 118.1 . . ?
N2 C20 C19 120.1(2) . . ?
N2 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C18 C17 117.36(19) . . ?
C19 C18 C21 118.73(18) . . ?
C17 C18 C21 123.91(18) . . ?
C18 C21 C22 118.82(18) . . ?
C18 C21 H21A 107.6 . . ?
C22 C21 H21A 107.6 . . ?
C18 C21 H21B 107.6 . . ?
C22 C21 H21B 107.6 . . ?
H21A C21 H21B 107.0 . . ?
C21 C22 C21 108.4(2) . 2_756 ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 2_756 . ?
C21 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 2_756 . ?
H22A C22 H22B 108.4 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N2 C16 C17 120.6(2) . . ?
N2 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C2 C1 C6 120.03(18) . . ?
C2 C1 S1 119.44(15) . . ?
C6 C1 S1 120.53(15) . . ?
C5 C6 C1 119.94(19) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C6 C5 C4 119.89(19) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C4 C3 120.40(18) . . ?
C5 C4 N1 118.48(18) . . ?
C3 C4 N1 121.11(18) . . ?
N1 C7 C8 127.79(19) . . ?
N1 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C7 C8 C13 115.62(18) . . ?
C7 C8 C9 124.87(18) . . ?
C13 C8 C9 119.51(18) . . ?
C12 C13 C8 120.78(18) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C13 C12 O5 125.35(18) . . ?
C13 C12 C11 121.20(18) . . ?
O5 C12 C11 113.44(16) . . ?
O5 C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
C1 C2 C3 120.22(19) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.51(19) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C10 C9 C8 119.26(18) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 O6 125.25(18) . . ?
C9 C10 C11 122.70(18) . . ?
O6 C10 C11 112.05(17) . . ?
O4 C11 C12 122.08(18) . . ?
O4 C11 C10 121.36(18) . . ?
C12 C11 C10 116.55(17) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15B 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
S1 O3 1.4444(16) . ?
S1 O1 1.4525(17) . ?
S1 O2 1.4532(17) . ?
S1 C1 1.7740(19) . ?
O7 H7A 0.8697 . ?
O7 H7B 0.8699 . ?
O10 H10B 0.8702 . ?
O10 H10A 0.8700 . ?
O5 C12 1.369(2) . ?
O5 C14 1.433(2) . ?
O4 C11 1.271(2) . ?
O6 C10 1.371(2) . ?
O6 C15 1.430(3) . ?
O9 H9A 0.8698 . ?
O9 H9B 0.8702 . ?
O8 H8A 0.8702 . ?
O8 H8B 0.8699 . ?
N2 C16 1.334(3) . ?
N2 C20 1.337(3) . ?
N2 H2N 0.88(3) . ?
N1 C7 1.327(3) . ?
N1 C4 1.420(3) . ?
N1 H1N 0.8800 . ?
C20 C19 1.372(3) . ?
C20 H20 0.9500 . ?
C19 C18 1.391(3) . ?
C19 H19 0.9500 . ?
C18 C17 1.395(3) . ?
C18 C21 1.498(3) . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C21 1.522(3) 2_756 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C17 C16 1.371(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C1 C2 1.381(3) . ?
C1 C6 1.390(3) . ?
C6 C5 1.385(3) . ?
C6 H6 0.9500 . ?
C5 C4 1.385(3) . ?
C5 H5 0.9500 . ?
C4 C3 1.386(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.422(3) . ?
C8 C9 1.424(3) . ?
C13 C12 1.360(3) . ?
C13 H13 0.9500 . ?
C12 C11 1.434(3) . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 . ?
C2 C3 1.391(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C9 C10 1.353(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.444(3) . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
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
C16 N2 C20 C19 -0.1(3) . . . . ?
N2 C20 C19 C18 -0.7(3) . . . . ?
C20 C19 C18 C17 0.9(3) . . . . ?
C20 C19 C18 C21 -178.7(2) . . . . ?
C19 C18 C21 C22 -172.05(17) . . . . ?
C17 C18 C21 C22 8.4(3) . . . . ?
C18 C21 C22 C21 -174.8(2) . . . 2_756 ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C21 C18 C17 C16 179.1(2) . . . . ?
C20 N2 C16 C17 0.6(3) . . . . ?
C18 C17 C16 N2 -0.3(3) . . . . ?
O3 S1 C1 C2 -1.1(2) . . . . ?
O1 S1 C1 C2 118.85(18) . . . . ?
O2 S1 C1 C2 -121.92(17) . . . . ?
O3 S1 C1 C6 179.55(17) . . . . ?
O1 S1 C1 C6 -60.46(19) . . . . ?
O2 S1 C1 C6 58.77(19) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
S1 C1 C6 C5 179.18(17) . . . . ?
C1 C6 C5 C4 0.5(3) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C6 C5 C4 N1 178.9(2) . . . . ?
C7 N1 C4 C5 162.4(2) . . . . ?
C7 N1 C4 C3 -18.5(3) . . . . ?
C4 N1 C7 C8 175.3(2) . . . . ?
N1 C7 C8 C13 177.3(2) . . . . ?
N1 C7 C8 C9 -2.3(4) . . . . ?
C7 C8 C13 C12 -179.76(19) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C8 C13 C12 O5 179.16(19) . . . . ?
C8 C13 C12 C11 0.6(3) . . . . ?
C14 O5 C12 C13 -6.3(3) . . . . ?
C14 O5 C12 C11 172.38(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
S1 C1 C2 C3 -179.84(16) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
N1 C4 C3 C2 -179.48(19) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C7 C8 C9 C10 179.5(2) . . . . ?
C13 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 O6 -179.46(19) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C15 O6 C10 C9 10.1(3) . . . . ?
C15 O6 C10 C11 -169.30(18) . . . . ?
C13 C12 C11 O4 178.17(19) . . . . ?
O5 C12 C11 O4 -0.6(3) . . . . ?
C13 C12 C11 C10 -0.7(3) . . . . ?
O5 C12 C11 C10 -179.49(17) . . . . ?
C9 C10 C11 O4 -178.42(19) . . . . ?
O6 C10 C11 O4 1.0(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
O6 C10 C11 C12 179.96(17) . . . . ?
