#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:54:21 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/89/7718973.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_7718973
loop_
_publ_author_name
'Carvalho, Lucas Raposo'
'de Souza Bozzi, Aline'
'Faria, Wanessa Maria Alves'
'Venturelli, Lucas Gil'
'Esteves, Túlio Duque'
'Duarte, Sâmia Sousa'
'de Souza, Ramon Ramos Marques'
'Castro, Isione Oliveira'
'Filho, Eclair Venturini'
'Diniz, Renata'
'Sobral, Marianna Vieira'
'Rocha, Willian Ricardo'
'Tavares, Eder do Couto'
_publ_section_title
;
 In(III) complexes of sulfonyldithiocarbimates as selective antineoplasic
 agents against human colorectal adenocarcinoma.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11207
_journal_page_last               11224
_journal_paper_doi               10.1039/d5dt00868a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C8 H9 K N O3 S2'
_chemical_formula_sum            'C8 H9 K N O3 S2'
_chemical_formula_weight         270.38
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-21T15:04:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.18360(10)
_cell_length_b                   8.88690(10)
_cell_length_c                   23.2030(2)
_cell_measurement_reflns_used    21141
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      78.647
_cell_measurement_theta_min      3.768
_cell_volume                     2306.09(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0802285
_diffrn_orient_matrix_UB_12      0.1406911
_diffrn_orient_matrix_UB_13      -0.0033254
_diffrn_orient_matrix_UB_21      0.0099245
_diffrn_orient_matrix_UB_22      0.0195887
_diffrn_orient_matrix_UB_23      0.0658295
_diffrn_orient_matrix_UB_31      0.1114885
_diffrn_orient_matrix_UB_32      0.0993142
_diffrn_orient_matrix_UB_33      -0.008225
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49673
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.286
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.337
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+1.5574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0
_reflns_number_gt                2388
_reflns_number_total             2520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00868a2.cif
_cod_data_source_block           bg50-s5
_cod_depositor_comments          'Adding full bibliography for 7718973.cif.'
_cod_database_code               7718973
_shelx_estimated_absorpt_t_min   0.225
_shelx_estimated_absorpt_t_max   0.667
_shelx_shelxl_version_number     2019/3
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
K K 0.29882(4) 0.94780(6) 0.48804(2) 0.04169(16) Uani 1 1 d . . . . .
S1 S 0.59594(4) 0.78250(6) 0.41908(2) 0.03423(16) Uani 1 1 d . . . . .
S2 S 0.31646(5) 0.68106(7) 0.39505(3) 0.04315(17) Uani 1 1 d . . . . .
O2 O 0.52218(15) 0.89648(19) 0.44540(8) 0.0460(4) Uani 1 1 d . . . . .
O3 O 0.41249(14) 0.42696(18) 0.41729(7) 0.0425(4) Uani 1 1 d . . . . .
O1 O 0.71594(14) 0.7779(2) 0.44225(8) 0.0453(4) Uani 1 1 d . . . . .
N N 0.54784(17) 0.6152(2) 0.42441(8) 0.0370(4) Uani 1 1 d . . . . .
H H 0.596959 0.546109 0.43502 0.044 Uiso 1 1 calc R U . . .
C7 C 0.43628(19) 0.5768(2) 0.41339(8) 0.0341(4) Uani 1 1 d . . . . .
C1 C 0.6087(2) 0.8231(3) 0.34508(10) 0.0418(5) Uani 1 1 d . . . . .
C6 C 0.6985(3) 0.7519(4) 0.31413(13) 0.0615(8) Uani 1 1 d . . . . .
H6 H 0.749076 0.683482 0.332181 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5112(2) 0.3245(3) 0.42351(13) 0.0529(6) Uani 1 1 d . . . . .
H8A H 0.550422 0.342478 0.459663 0.079 Uiso 1 1 calc R U . . .
H8B H 0.566876 0.339792 0.392574 0.079 Uiso 1 1 calc R U . . .
H8C H 0.48215 0.222901 0.422454 0.079 Uiso 1 1 calc R U . . .
C2 C 0.5330(3) 0.9241(4) 0.31877(14) 0.0643(8) Uani 1 1 d . . . . .
H2 H 0.472069 0.970684 0.339402 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5500(4) 0.9548(5) 0.26049(17) 0.0884(12) Uani 1 1 d . . . . .
H3 H 0.500102 1.023201 0.241988 0.106 Uiso 1 1 calc R U . . .
C5 C 0.7119(4) 0.7836(5) 0.25619(15) 0.0821(11) Uani 1 1 d . . . . .
H5 H 0.770838 0.735083 0.23488 0.099 Uiso 1 1 calc R U . . .
C4 C 0.6389(5) 0.8858(5) 0.23027(15) 0.0891(13) Uani 1 1 d . . . . .
H4 H 0.649798 0.908786 0.19152 0.107 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.1254
2 1 -1 0.0537
0 -1 0 0.1014
0 0 -1 0.0472
0 0 1 0.0125
-2 -1 1 0.0513
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
K K K 152.39(2) 8_655 8_665 ?
S1 K K 139.479(13) 5_676 8_655 ?
S1 K K 47.442(12) 4_466 8_655 ?
S1 K K 53.385(12) 5_676 8_665 ?
S1 K K 112.750(16) 4_466 8_665 ?
S1 K S1 103.204(18) 5_676 4_466 ?
S2 K K 45.401(14) . 8_655 ?
S2 K K 137.007(15) . 8_665 ?
S2 K K 44.578(14) 8_665 8_665 ?
S2 K K 121.561(17) 8_665 8_655 ?
S2 K S1 91.175(18) . 4_466 ?
S2 K S1 96.159(19) 8_665 5_676 ?
S2 K S1 119.332(18) 8_665 4_466 ?
S2 K S1 156.42(2) . 5_676 ?
S2 K S2 92.81(2) . 8_665 ?
S2 K C7 87.33(4) . 8_665 ?
S2 K C7 29.48(4) 8_665 8_665 ?
O2 K K 112.41(4) . 8_665 ?
O2 K K 72.51(4) 5_676 8_665 ?
O2 K K 129.20(4) 5_676 8_655 ?
O2 K K 93.22(4) . 8_655 ?
O2 K S1 112.05(4) 5_676 4_466 ?
O2 K S1 132.36(4) . 4_466 ?
O2 K S1 91.75(4) . 5_676 ?
O2 K S1 24.48(3) 5_676 5_676 ?
O2 K S2 132.20(4) 5_676 . ?
O2 K S2 108.92(4) 5_676 8_665 ?
O2 K S2 64.93(4) . . ?
O2 K S2 103.22(4) . 8_665 ?
O2 K O2 68.79(6) . 5_676 ?
O2 K O3 154.84(5) 5_676 8_665 ?
O2 K O3 122.26(5) . 8_665 ?
O2 K O1 113.04(5) . 5_676 ?
O2 K O1 49.00(5) 5_676 5_676 ?
O2 K O1 113.71(5) . 4_466 ?
O2 K C7 126.08(6) . 8_665 ?
O2 K C7 131.12(5) 5_676 8_665 ?
O3 K K 82.34(4) 8_665 8_665 ?
O3 K K 75.05(4) 8_665 8_655 ?
O3 K S1 78.21(4) 8_665 4_466 ?
O3 K S1 133.12(4) 8_665 5_676 ?
O3 K S2 67.69(4) 8_665 . ?
O3 K S2 48.66(3) 8_665 8_665 ?
O3 K O1 108.75(5) 8_665 5_676 ?
O3 K C7 23.73(5) 8_665 8_665 ?
O1 K K 142.61(4) 5_676 8_655 ?
O1 K K 34.78(4) 5_676 8_665 ?
O1 K K 37.62(4) 4_466 8_655 ?
O1 K K 129.09(4) 4_466 8_665 ?
O1 K S1 104.88(4) 4_466 5_676 ?
O1 K S1 18.78(3) 4_466 4_466 ?
O1 K S1 24.71(3) 5_676 5_676 ?
O1 K S1 95.91(4) 5_676 4_466 ?
O1 K S2 79.28(4) 5_676 8_665 ?
O1 K S2 82.93(4) 4_466 . ?
O1 K S2 136.33(4) 4_466 8_665 ?
O1 K S2 171.26(4) 5_676 . ?
O1 K O2 105.68(5) 4_466 5_676 ?
O1 K O3 90.68(5) 4_466 8_665 ?
O1 K O1 105.32(6) 4_466 5_676 ?
O1 K C7 106.88(5) 4_466 8_665 ?
O1 K C7 87.50(5) 5_676 8_665 ?
C7 K K 98.34(4) 8_665 8_655 ?
C7 K K 58.70(4) 8_665 8_665 ?
C7 K S1 90.52(4) 8_665 4_466 ?
C7 K S1 110.78(4) 8_665 5_676 ?
K S1 K 79.173(13) 5_676 4_566 ?
O2 S1 K 55.91(7) . 5_676 ?
O2 S1 K 119.17(8) . 4_566 ?
O2 S1 O1 113.15(11) . . ?
O2 S1 N 115.55(10) . . ?
O2 S1 C1 108.40(11) . . ?
O1 S1 K 37.55(7) . 4_566 ?
O1 S1 K 57.86(8) . 5_676 ?
O1 S1 N 105.02(10) . . ?
O1 S1 C1 107.05(11) . . ?
N S1 K 69.37(7) . 4_566 ?
N S1 K 136.23(7) . 5_676 ?
N S1 C1 107.21(11) . . ?
C1 S1 K 128.69(9) . 4_566 ?
C1 S1 K 116.21(8) . 5_676 ?
K S2 K 90.02(2) . 8_655 ?
C7 S2 K 78.31(7) . 8_655 ?
C7 S2 K 106.57(7) . . ?
K O2 K 111.21(6) . 5_676 ?
S1 O2 K 142.72(10) . . ?
S1 O2 K 99.61(8) . 5_676 ?
C7 O3 K 97.77(12) . 8_655 ?
C7 O3 C8 118.43(18) . . ?
C8 O3 K 127.77(15) . 8_655 ?
K O1 K 107.60(6) 4_566 5_676 ?
S1 O1 K 97.43(9) . 5_676 ?
S1 O1 K 123.67(10) . 4_566 ?
S1 N H 118.4 . . ?
C7 N S1 123.26(17) . . ?
C7 N H 118.4 . . ?
S2 C7 K 72.21(7) . 8_655 ?
O3 C7 K 58.50(10) . 8_655 ?
O3 C7 S2 113.55(15) . . ?
N C7 K 136.95(14) . 8_655 ?
N C7 S2 131.28(18) . . ?
N C7 O3 115.17(19) . . ?
C6 C1 S1 118.0(2) . . ?
C2 C1 S1 121.1(2) . . ?
C2 C1 C6 120.9(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 H6 120.4 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C6 C5 H5 120 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
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
K K 4.5757(2) 8_665 ?
K K 4.5756(2) 8_655 ?
K S1 3.7392(7) 4_466 ?
K S1 3.4315(7) 5_676 ?
K S2 3.2116(8) . ?
K S2 3.2581(8) 8_665 ?
K O2 2.8822(17) 5_676 ?
K O2 2.7252(17) . ?
K O3 2.8834(17) 8_665 ?
K O1 2.9302(19) 5_676 ?
K O1 2.7382(19) 4_466 ?
K C7 3.351(2) 8_665 ?
S1 O2 1.4420(17) . ?
S1 O1 1.4463(16) . ?
S1 N 1.5858(19) . ?
S1 C1 1.760(2) . ?
S2 C7 1.684(2) . ?
O3 C7 1.361(3) . ?
O3 C8 1.438(3) . ?
N H 0.86 . ?
N C7 1.319(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.377(4) . ?
C6 H6 0.93 . ?
C6 C5 1.382(4) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C2 H2 0.93 . ?
C2 C3 1.393(5) . ?
C3 H3 0.93 . ?
C3 C4 1.362(6) . ?
C5 H5 0.93 . ?
C5 C4 1.362(6) . ?
C4 H4 0.93 . ?
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
K S1 O2 K -145.9(2) 5_676 . . . ?
K S1 O2 K 50.39(8) 4_566 . . 5_676 ?
K S1 O2 K -95.51(16) 4_566 . . . ?
K S1 O1 K -116.96(12) 4_566 . . 5_676 ?
K S1 O1 K 116.96(12) 5_676 . . 4_566 ?
K S1 N C7 113.54(16) 5_676 . . . ?
K S1 N C7 160.47(19) 4_566 . . . ?
K S1 C1 C6 103.7(2) 5_676 . . . ?
K S1 C1 C6 6.5(3) 4_566 . . . ?
K S1 C1 C2 -75.4(2) 5_676 . . . ?
K S1 C1 C2 -172.6(2) 4_566 . . . ?
K S2 C7 K 86.50(4) . . . 8_655 ?
K S2 C7 O3 128.89(13) . . . . ?
K S2 C7 O3 42.40(13) 8_655 . . . ?
K S2 C7 N -137.7(2) 8_655 . . . ?
K S2 C7 N -51.2(2) . . . . ?
K O3 C7 S2 -48.85(14) 8_655 . . . ?
K O3 C7 N 131.23(15) 8_655 . . . ?
S1 N C7 K -113.38(19) . . . 8_655 ?
S1 N C7 S2 -3.2(3) . . . . ?
S1 N C7 O3 176.66(15) . . . . ?
S1 C1 C6 C5 -178.9(3) . . . . ?
S1 C1 C2 C3 178.1(3) . . . . ?
O2 S1 O1 K -8.68(11) . . . 5_676 ?
O2 S1 O1 K 108.27(13) . . . 4_566 ?
O2 S1 N C7 47.1(2) . . . . ?
O2 S1 C1 C6 164.1(2) . . . . ?
O2 S1 C1 C2 -15.0(3) . . . . ?
O1 S1 O2 K -137.02(16) . . . . ?
O1 S1 O2 K 8.88(12) . . . 5_676 ?
O1 S1 N C7 172.48(17) . . . . ?
O1 S1 C1 C6 41.7(3) . . . . ?
O1 S1 C1 C2 -137.4(2) . . . . ?
N S1 O2 K 130.01(9) . . . 5_676 ?
N S1 O2 K -15.9(2) . . . . ?
N S1 O1 K -135.59(8) . . . 5_676 ?
N S1 O1 K -18.64(14) . . . 4_566 ?
N S1 C1 C6 -70.5(2) . . . . ?
N S1 C1 C2 110.4(2) . . . . ?
C1 S1 O2 K -109.69(10) . . . 5_676 ?
C1 S1 O2 K 104.41(18) . . . . ?
C1 S1 O1 K -132.38(12) . . . 4_566 ?
C1 S1 O1 K 110.66(10) . . . 5_676 ?
C1 S1 N C7 -73.9(2) . . . . ?
C1 C6 C5 C4 1.2(6) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C6 C1 C2 C3 -1.0(5) . . . . ?
C6 C5 C4 C3 -1.8(7) . . . . ?
C8 O3 C7 K -141.0(2) . . . 8_655 ?
C8 O3 C7 S2 170.18(18) . . . . ?
C8 O3 C7 N -9.7(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
