#------------------------------------------------------------------------------
#$Date: 2020-07-08 08:11:32 +0300 (Wed, 08 Jul 2020) $
#$Revision: 254111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/34/2243475.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_2243475
loop_
_publ_author_name
'Surya Prakash Rao, H.'
'Gunasundari, Ramalingam'
'Muthukumaran, Jayaraman'
_publ_section_title
;
 Crystal structure analysis of ethyl
 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
;
_journal_coeditor_code           DX2029
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1209
_journal_page_last               1212
_journal_paper_doi               10.1107/S2056989020008841
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H23 N3 O3 S'
_chemical_formula_moiety         'C24 H23 N3 O3 S'
_chemical_formula_sum            'C24 H23 N3 O3 S'
_chemical_formula_weight         433.51
_chemical_name_systematic
'Ethyl 6-(4-methoxyphenyl)-1-methyl-4-methylsulfanyl-3-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate'
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.550(5)
_cell_angle_beta                 105.632(4)
_cell_angle_gamma                111.015(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1911(4)
_cell_length_b                   10.7274(6)
_cell_length_c                   11.7692(6)
_cell_measurement_reflns_used    3586
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1099
_cell_measurement_theta_min      3.7510
_cell_volume                     1112.76(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and
Mercury
(Macrae et al.,  2020)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020) and
Mercury
(Macrae et al.,  2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Agilent Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.174
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0480
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                3672
_reflns_number_total             5161
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dx2029sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1112.75(10)
_cod_database_code               2243475
_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.
;
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.67085(6) 0.56012(6) 0.41095(5) 0.0647(2) Uani d 1 . .
O O2 0.38290(15) 0.56954(14) 0.22189(15) 0.0618(4) Uani d 1 . .
N N3 0.72006(14) 0.40967(14) 0.23884(14) 0.0456(4) Uani d 1 . .
O O3 -0.16778(14) 0.10375(17) -0.27340(14) 0.0716(4) Uani d 1 . .
O O1 0.26375(16) 0.36781(15) 0.25921(15) 0.0716(4) Uani d 1 . .
N N2 0.74888(15) 0.26571(16) 0.08007(15) 0.0507(4) Uani d 1 . .
N N1 0.66463(15) 0.17775(16) -0.03455(15) 0.0524(4) Uani d 1 . .
C C6 0.46748(17) 0.39796(17) 0.18528(16) 0.0426(4) Uani d 1 . .
C C18 0.25937(17) 0.25136(17) -0.01408(15) 0.0403(4) Uani d 1 . .
C C5 0.41691(17) 0.30623(16) 0.07038(15) 0.0397(4) Uani d 1 . .
C C23 0.2031(2) 0.33918(19) -0.06467(18) 0.0509(4) Uani d 1 . .
H H23 0.262169 0.434277 -0.040467 0.061 Uiso calc 1 . .
C C19 0.16737(17) 0.11066(18) -0.05037(16) 0.0450(4) Uani d 1 . .
H H19 0.203616 0.050794 -0.017572 0.054 Uiso calc 1 . .
C C4 0.52914(18) 0.17844(18) -0.06206(17) 0.0440(4) Uani d 1 . .
C C3 0.52331(17) 0.26645(16) 0.03830(16) 0.0403(4) Uani d 1 . .
C C12 0.41458(18) 0.09398(18) -0.18366(16) 0.0443(4) Uani d 1 . .
C C21 -0.02998(18) 0.1451(2) -0.18636(17) 0.0507(4) Uani d 1 . .
C C20 0.02258(18) 0.05683(19) -0.13439(16) 0.0491(4) Uani d 1 . .
H H20 -0.038626 -0.037581 -0.155630 0.059 Uiso calc 1 . .
C C7 0.61907(18) 0.44751(18) 0.26597(17) 0.0451(4) Uani d 1 . .
C C17 0.3250(2) 0.1467(2) -0.25396(17) 0.0518(4) Uani d 1 . .
H H17 0.335347 0.236158 -0.223765 0.062 Uiso calc 1 . .
C C22 0.0606(2) 0.2860(2) -0.15032(19) 0.0575(5) Uani d 1 . .
H H22 0.024819 0.345484 -0.184333 0.069 Uiso calc 1 . .
C C1 0.9027(2) 0.2863(3) 0.1384(2) 0.0737(6) Uani d 1 . .
H H1A 0.954270 0.370449 0.204079 0.110 Uiso calc 1 . .
H H1B 0.952102 0.292919 0.079218 0.110 Uiso calc 1 . .
H H1C 0.903503 0.209297 0.170462 0.110 Uiso calc 1 . .
C C2 0.66831(17) 0.32140(18) 0.12734(17) 0.0435(4) Uani d 1 . .
C C16 0.2213(2) 0.0669(2) -0.36804(19) 0.0632(5) Uani d 1 . .
H H16 0.161631 0.102596 -0.414423 0.076 Uiso calc 1 . .
C C13 0.3980(2) -0.0386(2) -0.23167(19) 0.0583(5) Uani d 1 . .
H H13 0.458611 -0.074552 -0.186802 0.070 Uiso calc 1 . .
C C9 0.35959(19) 0.44074(19) 0.22766(17) 0.0477(4) Uani d 1 . .
C C10 0.2937(3) 0.6327(2) 0.2651(3) 0.0740(7) Uani d 1 . .
H H10A 0.202428 0.560492 0.264182 0.089 Uiso calc 1 . .
H H10B 0.265806 0.685559 0.210502 0.089 Uiso calc 1 . .
C C15 0.2054(3) -0.0656(2) -0.4137(2) 0.0716(6) Uani d 1 . .
H H15 0.135537 -0.119091 -0.490858 0.086 Uiso calc 1 . .
C C8 0.8584(2) 0.5829(3) 0.4825(2) 0.0821(7) Uani d 1 . .
H H8A 0.859059 0.495191 0.489817 0.123 Uiso calc 1 . .
H H8B 0.900377 0.646868 0.562541 0.123 Uiso calc 1 . .
H H8C 0.917043 0.619009 0.433710 0.123 Uiso calc 1 . .
C C11 0.3801(3) 0.7253(3) 0.3911(3) 0.0868(8) Uani d 1 . .
H H11A 0.402829 0.671847 0.445827 0.130 Uiso calc 1 . .
H H11B 0.321725 0.769022 0.416900 0.130 Uiso calc 1 . .
H H11C 0.471812 0.795051 0.392304 0.130 Uiso calc 1 . .
C C24 -0.2684(2) -0.0390(3) -0.3089(3) 0.0881(8) Uani d 1 . .
H H24A -0.228284 -0.093559 -0.348676 0.132 Uiso calc 1 . .
H H24B -0.363754 -0.052474 -0.364364 0.132 Uiso calc 1 . .
H H24C -0.280979 -0.067455 -0.237465 0.132 Uiso calc 1 . .
C C14 0.2926(3) -0.1182(2) -0.3453(2) 0.0756(7) Uani d 1 . .
H H14 0.280866 -0.208232 -0.375564 0.091 Uiso calc 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 S1 C8 . . 102.08(11) ?
C9 O2 C10 . . 118.64(16) ?
C7 N3 C2 . . 114.13(14) ?
C21 O3 C24 . . 117.99(17) ?
C2 N2 N1 . . 111.38(13) ?
C2 N2 C1 . . 127.81(17) ?
N1 N2 C1 . . 120.77(16) ?
C4 N1 N2 . . 106.91(14) ?
C5 C6 C7 . . 120.93(15) ?
C5 C6 C9 . . 119.54(14) ?
C7 C6 C9 . . 119.47(16) ?
C19 C18 C23 . . 118.28(15) ?
C19 C18 C5 . . 120.91(14) ?
C23 C18 C5 . . 120.70(15) ?
C6 C5 C3 . . 116.49(14) ?
C6 C5 C18 . . 121.92(14) ?
C3 C5 C18 . . 121.59(15) ?
C22 C23 C18 . . 120.38(17) ?
C22 C23 H23 . . 119.8 ?
C18 C23 H23 . . 119.8 ?
C18 C19 C20 . . 121.62(15) ?
C18 C19 H19 . . 119.2 ?
C20 C19 H19 . . 119.2 ?
N1 C4 C3 . . 110.06(15) ?
N1 C4 C12 . . 118.69(16) ?
C3 C4 C12 . . 131.25(14) ?
C2 C3 C5 . . 116.67(15) ?
C2 C3 C4 . . 104.82(14) ?
C5 C3 C4 . . 138.47(15) ?
C13 C12 C17 . . 118.49(17) ?
C13 C12 C4 . . 120.04(16) ?
C17 C12 C4 . . 121.44(16) ?
O3 C21 C22 . . 115.77(17) ?
O3 C21 C20 . . 124.66(17) ?
C22 C21 C20 . . 119.56(16) ?
C21 C20 C19 . . 119.30(17) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
N3 C7 C6 . . 123.66(17) ?
N3 C7 S1 . . 118.89(13) ?
C6 C7 S1 . . 117.42(13) ?
C16 C17 C12 . . 120.30(19) ?
C16 C17 H17 . . 119.9 ?
C12 C17 H17 . . 119.9 ?
C23 C22 C21 . . 120.80(17) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
N2 C1 H1A . . 109.5 ?
N2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N3 C2 N2 . . 125.09(15) ?
N3 C2 C3 . . 128.10(15) ?
N2 C2 C3 . . 106.80(15) ?
C15 C16 C17 . . 120.3(2) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
C14 C13 C12 . . 120.77(19) ?
C14 C13 H13 . . 119.6 ?
C12 C13 H13 . . 119.6 ?
O1 C9 O2 1 . 124.91(16) ?
O1 C9 O2 . . 124.91(16) ?
O1 C9 C6 1 . 124.73(17) ?
O1 C9 C6 . . 124.73(17) ?
O2 C9 C6 . . 110.33(15) ?
O2 C10 C11 . . 110.43(19) ?
O2 C10 H10A . . 109.6 ?
C11 C10 H10A . . 109.6 ?
O2 C10 H10B . . 109.6 ?
C11 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.1 ?
C14 C15 C16 . . 119.8(2) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
S1 C8 H8A . . 109.5 ?
S1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
S1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O3 C24 H24A . . 109.5 ?
O3 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O3 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C15 C14 C13 . . 120.3(2) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C7 . 1.7590(19) ?
S1 C8 . 1.777(2) ?
O2 C9 . 1.331(2) ?
O2 C10 . 1.460(2) ?
N3 C7 . 1.328(2) ?
N3 C2 . 1.340(2) ?
O3 C21 . 1.364(2) ?
O3 C24 . 1.423(3) ?
O1 O1 1 0.000(4) ?
O1 C9 . 1.199(2) ?
N2 C2 . 1.356(2) ?
N2 N1 . 1.365(2) ?
N2 C1 . 1.450(2) ?
N1 C4 . 1.334(2) ?
C6 C5 . 1.388(2) ?
C6 C7 . 1.429(2) ?
C6 C9 . 1.503(2) ?
C18 C19 . 1.385(2) ?
C18 C23 . 1.393(2) ?
C18 C5 . 1.483(2) ?
C5 C3 . 1.416(2) ?
C23 C22 . 1.377(3) ?
C23 H23 . 0.9300 ?
C19 C20 . 1.386(2) ?
C19 H19 . 0.9300 ?
C4 C3 . 1.427(2) ?
C4 C12 . 1.479(2) ?
C3 C2 . 1.409(2) ?
C12 C13 . 1.381(3) ?
C12 C17 . 1.392(3) ?
C21 C22 . 1.383(3) ?
C21 C20 . 1.385(3) ?
C20 H20 . 0.9300 ?
C17 C16 . 1.378(3) ?
C17 H17 . 0.9300 ?
C22 H22 . 0.9300 ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C16 C15 . 1.377(3) ?
C16 H16 . 0.9300 ?
C13 C14 . 1.378(3) ?
C13 H13 . 0.9300 ?
C10 C11 . 1.481(3) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C15 C14 . 1.366(4) ?
C15 H15 . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C14 H14 . 0.9300 ?
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
C13 H13 Cg1 2_655 0.93 2.85 3.455(2) 124 yes
C23 H23 Cg2 2_665 0.93 3.02 3.738(2) 136 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
C2 N2 N1 C4 . . . . 0.92(19) ?
C1 N2 N1 C4 . . . . 178.78(17) ?
C7 C6 C5 C3 . . . . -0.5(2) ?
C9 C6 C5 C3 . . . . -177.72(15) ?
C7 C6 C5 C18 . . . . 178.87(14) ?
C9 C6 C5 C18 . . . . 1.6(2) ?
C19 C18 C5 C6 . . . . -117.54(18) ?
C23 C18 C5 C6 . . . . 66.4(2) ?
C19 C18 C5 C3 . . . . 61.8(2) ?
C23 C18 C5 C3 . . . . -114.30(19) ?
C19 C18 C23 C22 . . . . -1.3(3) ?
C5 C18 C23 C22 . . . . 174.93(17) ?
C23 C18 C19 C20 . . . . -0.2(3) ?
C5 C18 C19 C20 . . . . -176.43(16) ?
N2 N1 C4 C3 . . . . -1.47(18) ?
N2 N1 C4 C12 . . . . 178.47(14) ?
C6 C5 C3 C2 . . . . 1.5(2) ?
C18 C5 C3 C2 . . . . -177.89(14) ?
C6 C5 C3 C4 . . . . 178.94(18) ?
C18 C5 C3 C4 . . . . -0.4(3) ?
N1 C4 C3 C2 . . . . 1.46(18) ?
C12 C4 C3 C2 . . . . -178.47(17) ?
N1 C4 C3 C5 . . . . -176.19(19) ?
C12 C4 C3 C5 . . . . 3.9(3) ?
N1 C4 C12 C13 . . . . 42.4(2) ?
C3 C4 C12 C13 . . . . -137.69(19) ?
N1 C4 C12 C17 . . . . -135.43(18) ?
C3 C4 C12 C17 . . . . 44.5(3) ?
C24 O3 C21 C22 . . . . -176.7(2) ?
C24 O3 C21 C20 . . . . 3.6(3) ?
O3 C21 C20 C19 . . . . 177.29(17) ?
C22 C21 C20 C19 . . . . -2.4(3) ?
C18 C19 C20 C21 . . . . 2.1(3) ?
C2 N3 C7 C6 . . . . 0.9(2) ?
C2 N3 C7 S1 . . . . 178.58(12) ?
C5 C6 C7 N3 . . . . -0.8(3) ?
C9 C6 C7 N3 . . . . 176.44(16) ?
C5 C6 C7 S1 . . . . -178.50(13) ?
C9 C6 C7 S1 . . . . -1.3(2) ?
C8 S1 C7 N3 . . . . -2.36(18) ?
C8 S1 C7 C6 . . . . 175.47(15) ?
C13 C12 C17 C16 . . . . 0.8(3) ?
C4 C12 C17 C16 . . . . 178.66(16) ?
C18 C23 C22 C21 . . . . 0.9(3) ?
O3 C21 C22 C23 . . . . -178.79(18) ?
C20 C21 C22 C23 . . . . 0.9(3) ?
C7 N3 C2 N2 . . . . -178.44(16) ?
C7 N3 C2 C3 . . . . 0.3(2) ?
N1 N2 C2 N3 . . . . 178.93(15) ?
C1 N2 C2 N3 . . . . 1.3(3) ?
N1 N2 C2 C3 . . . . 0.00(19) ?
C1 N2 C2 C3 . . . . -177.67(18) ?
C5 C3 C2 N3 . . . . -1.5(3) ?
C4 C3 C2 N3 . . . . -179.75(16) ?
C5 C3 C2 N2 . . . . 177.41(14) ?
C4 C3 C2 N2 . . . . -0.86(17) ?
C12 C17 C16 C15 . . . . -0.2(3) ?
C17 C12 C13 C14 . . . . -1.6(3) ?
C4 C12 C13 C14 . . . . -179.45(18) ?
O1 O1 C9 O2 1 . . . 0.00(13) ?
O1 O1 C9 C6 1 . . . 0.00(9) ?
C10 O2 C9 O1 . . . 1 4.7(3) ?
C10 O2 C9 O1 . . . . 4.7(3) ?
C10 O2 C9 C6 . . . . -177.05(17) ?
C5 C6 C9 O1 . . . 1 73.3(2) ?
C7 C6 C9 O1 . . . 1 -104.0(2) ?
C5 C6 C9 O1 . . . . 73.3(2) ?
C7 C6 C9 O1 . . . . -104.0(2) ?
C5 C6 C9 O2 . . . . -104.97(18) ?
C7 C6 C9 O2 . . . . 77.8(2) ?
C9 O2 C10 C11 . . . . 99.1(2) ?
C17 C16 C15 C14 . . . . 0.3(3) ?
C16 C15 C14 C13 . . . . -1.0(4) ?
C12 C13 C14 C15 . . . . 1.7(3) ?

_cod_database_fobs_code 2243475
