#------------------------------------------------------------------------------
#$Date: 2020-07-03 02:20:24 +0300 (Fri, 03 Jul 2020) $
#$Revision: 253672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038542.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_4038542
loop_
_publ_author_name
'Zhao, Guihua'
'Li, Biqing'
'Wang, Shuangshuang'
'Liu, Man'
'Chen, Yuan'
'Wang, Bin'
_publ_section_title
;
 PIFA-mediated dearomatizative spirocyclization of phenolic biarylic
 ketones via oxidation and C-C bond cleavage.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00971
_journal_year                    2020
_chemical_formula_sum            'C13 H7 Cl O3'
_chemical_formula_weight         246.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.126(2)
_cell_length_b                   11.093(2)
_cell_length_c                   18.301(4)
_cell_measurement_reflns_used    6154
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8625
_cell_measurement_theta_min      1.8744
_cell_volume                     2205.6(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25961
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.979
_diffrn_reflns_theta_min         1.874
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0797P)²+0.0569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4414
_reflns_number_total             5279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00971_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038542
_shelx_shelxl_version_number     2018/3
_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   0.936
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Cl1 Cl 0.30256(4) 0.87060(4) 0.19789(2) 0.02897(13) Uani 1 1 d . . . . .
Cl2 Cl 0.33169(4) 0.65839(5) 0.43583(3) 0.03955(15) Uani 1 1 d . . . . .
O1 O -0.20049(13) 0.51156(13) 0.06538(7) 0.0398(3) Uani 1 1 d . . . . .
O2 O -0.11927(11) 0.48964(11) 0.18762(6) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.13174(11) 0.49459(11) 0.46836(6) 0.0278(3) Uani 1 1 d . . . . .
O4 O 0.89481(10) 0.86812(11) 0.40021(6) 0.0268(3) Uani 1 1 d . . . . .
O5 O 0.74234(10) 1.00289(10) 0.36734(7) 0.0238(3) Uani 1 1 d . . . . .
O6 O 0.34176(12) 1.26666(12) 0.28937(8) 0.0393(3) Uani 1 1 d . . . . .
C1 C -0.12242(16) 0.53901(16) 0.11846(10) 0.0277(4) Uani 1 1 d . . . . .
C2 C -0.01983(15) 0.62645(14) 0.12638(9) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.01736(16) 0.69700(15) 0.07275(9) 0.0256(4) Uani 1 1 d . . . . .
H3 H -0.024735 0.693851 0.021771 0.031 Uiso 1 1 calc R U . . .
C4 C 0.11768(15) 0.77215(15) 0.09575(9) 0.0247(3) Uani 1 1 d . . . . .
H4 H 0.145620 0.821693 0.060452 0.030 Uiso 1 1 calc R U . . .
C5 C 0.17728(15) 0.77477(14) 0.17062(9) 0.0220(3) Uani 1 1 d . . . . .
C6 C 0.14116(14) 0.70461(14) 0.22479(9) 0.0213(3) Uani 1 1 d . . . . .
H6 H 0.182580 0.707763 0.275891 0.026 Uiso 1 1 calc R U . . .
C7 C 0.04096(14) 0.62953(14) 0.19997(9) 0.0200(3) Uani 1 1 d . . . . .
C8 C -0.01817(15) 0.53931(14) 0.24422(9) 0.0219(3) Uani 1 1 d . . . . .
C9 C -0.06843(15) 0.60138(15) 0.30330(9) 0.0237(3) Uani 1 1 d . . . . .
H9 H -0.137865 0.652679 0.288848 0.028 Uiso 1 1 calc R U . . .
C10 C -0.01931(15) 0.58725(15) 0.37528(9) 0.0239(3) Uani 1 1 d . . . . .
H10 H -0.050283 0.633582 0.410814 0.029 Uiso 1 1 calc R U . . .
C11 C 0.08189(15) 0.50191(14) 0.40200(9) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.12094(15) 0.42641(14) 0.34536(9) 0.0228(3) Uani 1 1 d . . . . .
H12 H 0.182128 0.366456 0.360784 0.027 Uiso 1 1 calc R U . . .
C13 C 0.07217(15) 0.44053(14) 0.27297(9) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.095166 0.386355 0.238171 0.028 Uiso 1 1 calc R U . . .
C14 C 0.78795(15) 0.89275(14) 0.39386(8) 0.0211(3) Uani 1 1 d . . . . .
C15 C 0.68547(14) 0.82047(14) 0.40904(8) 0.0202(3) Uani 1 1 d . . . . .
C16 C 0.68721(16) 0.70477(15) 0.43886(9) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.761891 0.661022 0.453750 0.030 Uiso 1 1 calc R U . . .
C17 C 0.57604(17) 0.65631(15) 0.44589(9) 0.0275(4) Uani 1 1 d . . . . .
H17 H 0.572973 0.577503 0.465726 0.033 Uiso 1 1 calc R U . . .
C18 C 0.46817(16) 0.72321(16) 0.42382(9) 0.0262(4) Uani 1 1 d . . . . .
C19 C 0.46564(15) 0.83889(15) 0.39482(9) 0.0236(3) Uani 1 1 d . . . . .
H19 H 0.391290 0.883344 0.380564 0.028 Uiso 1 1 calc R U . . .
C20 C 0.57819(15) 0.88579(14) 0.38788(8) 0.0203(3) Uani 1 1 d . . . . .
C21 C 0.60903(14) 1.00918(14) 0.36033(9) 0.0201(3) Uani 1 1 d . . . . .
C22 C 0.58094(16) 1.10651(16) 0.41106(9) 0.0261(4) Uani 1 1 d . . . . .
H22 H 0.626874 1.109912 0.461201 0.031 Uiso 1 1 calc R U . . .
C23 C 0.49400(17) 1.18774(16) 0.38792(10) 0.0302(4) Uani 1 1 d . . . . .
H23 H 0.474899 1.243609 0.423096 0.036 Uiso 1 1 calc R U . . .
C24 C 0.42611(16) 1.19459(16) 0.30996(10) 0.0265(4) Uani 1 1 d . . . . .
C25 C 0.46661(15) 1.11258(14) 0.25720(9) 0.0241(3) Uani 1 1 d . . . . .
H25 H 0.430787 1.119534 0.205335 0.029 Uiso 1 1 calc R U . . .
C26 C 0.55173(15) 1.02903(14) 0.27972(9) 0.0218(3) Uani 1 1 d . . . . .
H26 H 0.577151 0.980047 0.243229 0.026 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
C1 O2 C8 111.44(13) . . ?
C14 O5 C21 111.38(12) . . ?
O1 C1 O2 121.19(16) . . ?
O1 C1 C2 131.03(16) . . ?
O2 C1 C2 107.76(14) . . ?
C7 C2 C3 121.47(15) . . ?
C7 C2 C1 108.61(14) . . ?
C3 C2 C1 129.92(15) . . ?
C4 C3 C2 117.96(15) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 119.69(15) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 122.94(15) . . ?
C6 C5 Cl1 118.44(13) . . ?
C4 C5 Cl1 118.62(12) . . ?
C5 C6 C7 116.07(14) . . ?
C5 C6 H6 122.0 . . ?
C7 C6 H6 122.0 . . ?
C2 C7 C6 121.87(15) . . ?
C2 C7 C8 109.13(13) . . ?
C6 C7 C8 128.99(14) . . ?
O2 C8 C9 109.67(13) . . ?
O2 C8 C13 109.11(13) . . ?
C9 C8 C13 114.23(14) . . ?
O2 C8 C7 103.03(12) . . ?
C9 C8 C7 110.80(13) . . ?
C13 C8 C7 109.40(13) . . ?
C10 C9 C8 121.97(15) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 121.98(15) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
O3 C11 C12 121.49(15) . . ?
O3 C11 C10 121.52(15) . . ?
C12 C11 C10 116.98(14) . . ?
C13 C12 C11 121.13(15) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 122.25(15) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 118.9 . . ?
O4 C14 O5 121.34(15) . . ?
O4 C14 C15 130.57(15) . . ?
O5 C14 C15 108.07(13) . . ?
C20 C15 C16 122.16(15) . . ?
C20 C15 C14 108.69(14) . . ?
C16 C15 C14 129.14(15) . . ?
C17 C16 C15 117.28(15) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 119.90(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 123.26(15) . . ?
C19 C18 Cl2 119.05(14) . . ?
C17 C18 Cl2 117.67(13) . . ?
C20 C19 C18 115.97(15) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C15 C20 C19 121.42(15) . . ?
C15 C20 C21 108.79(13) . . ?
C19 C20 C21 129.77(14) . . ?
O5 C21 C26 107.63(13) . . ?
O5 C21 C22 108.82(13) . . ?
C26 C21 C22 113.84(13) . . ?
O5 C21 C20 102.98(12) . . ?
C26 C21 C20 112.41(13) . . ?
C22 C21 C20 110.49(13) . . ?
C23 C22 C21 121.84(15) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 122.33(16) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
O6 C24 C23 122.12(16) . . ?
O6 C24 C25 121.64(16) . . ?
C23 C24 C25 116.22(14) . . ?
C26 C25 C24 121.96(15) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C21 122.34(15) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 H26 118.8 . . ?
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
Cl1 C5 1.7384(17) . ?
Cl2 C18 1.7364(17) . ?
O1 C1 1.195(2) . ?
O2 C1 1.373(2) . ?
O2 C8 1.463(2) . ?
O3 C11 1.224(2) . ?
O4 C14 1.2010(19) . ?
O5 C14 1.3710(19) . ?
O5 C21 1.4627(19) . ?
O6 C24 1.229(2) . ?
C1 C2 1.481(2) . ?
C2 C7 1.371(2) . ?
C2 C3 1.386(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.523(2) . ?
C8 C9 1.489(2) . ?
C8 C13 1.503(2) . ?
C9 C10 1.322(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.472(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.469(2) . ?
C12 C13 1.328(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.468(2) . ?
C15 C20 1.379(2) . ?
C15 C16 1.393(2) . ?
C16 C17 1.380(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.523(2) . ?
C21 C26 1.492(2) . ?
C21 C22 1.500(2) . ?
C22 C23 1.323(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.465(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.467(2) . ?
C25 C26 1.326(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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
C8 O2 C1 O1 -178.28(17) . . . . ?
C8 O2 C1 C2 0.12(18) . . . . ?
O1 C1 C2 C7 177.0(2) . . . . ?
O2 C1 C2 C7 -1.17(19) . . . . ?
O1 C1 C2 C3 -3.5(3) . . . . ?
O2 C1 C2 C3 178.34(17) . . . . ?
C7 C2 C3 C4 -0.6(3) . . . . ?
C1 C2 C3 C4 179.95(16) . . . . ?
C2 C3 C4 C5 0.0(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C3 C4 C5 Cl1 -179.70(13) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
Cl1 C5 C6 C7 -179.81(11) . . . . ?
C3 C2 C7 C6 1.1(2) . . . . ?
C1 C2 C7 C6 -179.30(15) . . . . ?
C3 C2 C7 C8 -177.86(15) . . . . ?
C1 C2 C7 C8 1.71(18) . . . . ?
C5 C6 C7 C2 -1.0(2) . . . . ?
C5 C6 C7 C8 177.78(15) . . . . ?
C1 O2 C8 C9 118.87(15) . . . . ?
C1 O2 C8 C13 -115.32(15) . . . . ?
C1 O2 C8 C7 0.85(17) . . . . ?
C2 C7 C8 O2 -1.58(17) . . . . ?
C6 C7 C8 O2 179.52(15) . . . . ?
C2 C7 C8 C9 -118.80(15) . . . . ?
C6 C7 C8 C9 62.3(2) . . . . ?
C2 C7 C8 C13 114.38(15) . . . . ?
C6 C7 C8 C13 -64.5(2) . . . . ?
O2 C8 C9 C10 135.76(16) . . . . ?
C13 C8 C9 C10 12.9(2) . . . . ?
C7 C8 C9 C10 -111.17(18) . . . . ?
C8 C9 C10 C11 -5.0(2) . . . . ?
C9 C10 C11 O3 175.56(16) . . . . ?
C9 C10 C11 C12 -4.1(2) . . . . ?
O3 C11 C12 C13 -175.38(15) . . . . ?
C10 C11 C12 C13 4.2(2) . . . . ?
C11 C12 C13 C8 4.5(2) . . . . ?
O2 C8 C13 C12 -135.88(16) . . . . ?
C9 C8 C13 C12 -12.7(2) . . . . ?
C7 C8 C13 C12 112.10(17) . . . . ?
C21 O5 C14 O4 176.53(14) . . . . ?
C21 O5 C14 C15 -2.33(17) . . . . ?
O4 C14 C15 C20 -175.71(16) . . . . ?
O5 C14 C15 C20 3.01(18) . . . . ?
O4 C14 C15 C16 3.7(3) . . . . ?
O5 C14 C15 C16 -177.56(15) . . . . ?
C20 C15 C16 C17 0.7(2) . . . . ?
C14 C15 C16 C17 -178.65(15) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C18 Cl2 -178.73(13) . . . . ?
C17 C18 C19 C20 0.6(2) . . . . ?
Cl2 C18 C19 C20 178.98(12) . . . . ?
C16 C15 C20 C19 -0.4(2) . . . . ?
C14 C15 C20 C19 179.04(15) . . . . ?
C16 C15 C20 C21 178.06(15) . . . . ?
C14 C15 C20 C21 -2.46(17) . . . . ?
C18 C19 C20 C15 -0.2(2) . . . . ?
C18 C19 C20 C21 -178.39(15) . . . . ?
C14 O5 C21 C26 -118.08(13) . . . . ?
C14 O5 C21 C22 118.10(14) . . . . ?
C14 O5 C21 C20 0.85(16) . . . . ?
C15 C20 C21 O5 1.06(16) . . . . ?
C19 C20 C21 O5 179.40(16) . . . . ?
C15 C20 C21 C26 116.61(15) . . . . ?
C19 C20 C21 C26 -65.1(2) . . . . ?
C15 C20 C21 C22 -115.01(15) . . . . ?
C19 C20 C21 C22 63.3(2) . . . . ?
O5 C21 C22 C23 132.97(17) . . . . ?
C26 C21 C22 C23 12.9(2) . . . . ?
C20 C21 C22 C23 -114.66(19) . . . . ?
C21 C22 C23 C24 -5.1(3) . . . . ?
C22 C23 C24 O6 176.72(19) . . . . ?
C22 C23 C24 C25 -4.8(3) . . . . ?
O6 C24 C25 C26 -175.29(17) . . . . ?
C23 C24 C25 C26 6.3(2) . . . . ?
C24 C25 C26 C21 2.4(2) . . . . ?
O5 C21 C26 C25 -132.27(16) . . . . ?
C22 C21 C26 C25 -11.6(2) . . . . ?
C20 C21 C26 C25 115.03(17) . . . . ?
