#------------------------------------------------------------------------------
#$Date: 2023-08-05 12:31:05 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159401.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_7159401
loop_
_publ_author_name
'Sarkar, Anindita'
'Saha, Moumita'
'Das, Asish R.'
_publ_section_title
;
 Ru(II) catalyzed chelation assisted C(sp²)-H bond
 functionalization along with concomitant (4 + 2) annulation.
;
_journal_issue                   27
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5567
_journal_page_last               5586
_journal_paper_doi               10.1039/d3ob00828b
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C23 H22 N2 O2 S'
_chemical_formula_sum            'C23 H22 N2 O2 S'
_chemical_formula_weight         390.48
_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     dual
_audit_creation_date             2022-12-15
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-17 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.556(3)
_cell_angle_beta                 101.505(3)
_cell_angle_gamma                99.774(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8223(7)
_cell_length_b                   11.0053(8)
_cell_length_c                   11.6572(8)
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    123.00
_cell_measurement_theta_max      66.40
_cell_measurement_theta_min      4.73
_cell_volume                     994.15(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            12768
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.523
_diffrn_reflns_theta_max         66.523
_diffrn_reflns_theta_min         4.255
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.3476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1605 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.5950.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0685
_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)+(0.1342P)²+0.0581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.2001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2992
_reflns_number_total             3477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00828b2.cif
_cod_data_source_block           ani_asiy_cu_0m_a
_cod_depositor_comments
'Adding full bibliography for 7159400--7159401.cif.'
_cod_database_code               7159401
_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_max   0.882
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00C,H00D), C00P(H00J,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00I(H00I), C00K(H00K), C00M(H00M),
 C00O(H00O), C00Q(H00Q)
2.c Idealised Me refined as rotating group:
 C00N(H00F,H00G,H00H), C00R(H00N,H00P,H00R), C00S(H00S,H00T,H00U)
2.d Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S001 S 0.11424(7) -0.04657(6) 0.33481(6) 0.0371(3) Uani 1 1 d . . . . .
O002 O 0.40785(17) 0.43472(17) 0.56908(15) 0.0314(4) Uani 1 1 d . . . . .
H002 H 0.474479 0.481118 0.641763 0.047 Uiso 1 1 calc R U . . .
O003 O 0.02019(18) 0.49954(18) 0.27528(15) 0.0363(5) Uani 1 1 d . . . . .
N004 N 0.3758(2) 0.4898(2) 0.20298(18) 0.0292(5) Uani 1 1 d . . . . .
N005 N 0.1368(2) 0.3666(2) 0.02717(19) 0.0338(5) Uani 1 1 d . . . . .
C006 C 0.2420(3) 0.3910(3) 0.1420(2) 0.0287(5) Uani 1 1 d . . . . .
C007 C 0.2011(2) 0.3198(2) 0.3216(2) 0.0273(5) Uani 1 1 d . . . . .
C008 C 0.4134(3) 0.5783(3) 0.1483(2) 0.0307(6) Uani 1 1 d . . . . .
C009 C 0.2051(2) 0.2872(3) 0.1932(2) 0.0284(5) Uani 1 1 d . . . . .
C00A C 0.1560(3) 0.0476(3) 0.1480(2) 0.0342(6) Uani 1 1 d . . . . .
H00A H 0.142466 -0.043169 0.089845 0.041 Uiso 1 1 calc R U . . .
C00B C 0.1730(2) 0.2120(3) 0.3579(2) 0.0295(6) Uani 1 1 d . . . . .
H00B H 0.168135 0.231105 0.443224 0.035 Uiso 1 1 calc R U . . .
C00C C 0.1164(2) 0.5409(3) 0.3830(2) 0.0304(6) Uani 1 1 d . . . . .
C00D C 0.2191(2) 0.4598(2) 0.4152(2) 0.0291(6) Uani 1 1 d . . . . .
C00E C 0.1701(3) 0.4535(3) -0.0229(2) 0.0338(6) Uani 1 1 d . . . . .
H00E H 0.097481 0.440937 -0.100962 0.041 Uiso 1 1 calc R U . . .
C00F C 0.2836(3) 0.7498(3) 0.5892(2) 0.0336(6) Uani 1 1 d . . . . .
C00G C 0.1518(3) 0.0786(3) 0.2747(2) 0.0306(6) Uani 1 1 d . . . . .
C00H C 0.3073(3) 0.5639(3) 0.0328(2) 0.0328(6) Uani 1 1 d . . . . .
C00I C 0.1803(3) 0.1528(3) 0.1094(2) 0.0333(6) Uani 1 1 d . . . . .
H00I H 0.180023 0.132211 0.022697 0.040 Uiso 1 1 calc R U . . .
C00J C 0.3221(2) 0.5123(2) 0.5361(2) 0.0290(6) Uani 1 1 d . . . . .
C00K C 0.5593(3) 0.6812(3) 0.2045(2) 0.0356(6) Uani 1 1 d . . . . .
H00K H 0.631484 0.691776 0.281960 0.043 Uiso 1 1 calc R U . . .
C00L C 0.1206(3) 0.6727(2) 0.4882(2) 0.0308(6) Uani 1 1 d . . . . .
H00C H 0.041046 0.653950 0.532790 0.037 Uiso 1 1 calc R U . . .
H00D H 0.086320 0.732455 0.448098 0.037 Uiso 1 1 calc R U . . .
C00M C 0.3458(3) 0.6553(3) -0.0227(2) 0.0388(6) Uani 1 1 d . . . . .
H00M H 0.273191 0.648063 -0.098526 0.047 Uiso 1 1 calc R U . . .
C00N C 0.4021(3) 0.8059(3) 0.5286(3) 0.0408(7) Uani 1 1 d . . . . .
H00F H 0.408767 0.731569 0.452730 0.061 Uiso 1 1 calc R U . . .
H00G H 0.508376 0.848157 0.591533 0.061 Uiso 1 1 calc R U . . .
H00H H 0.364577 0.873515 0.503046 0.061 Uiso 1 1 calc R U . . .
C00O C 0.4881(3) 0.7543(3) 0.0328(3) 0.0430(7) Uani 1 1 d . . . . .
H00O H 0.514542 0.815360 -0.004848 0.052 Uiso 1 1 calc R U . . .
C00P C 0.3434(3) 0.6495(3) 0.6378(2) 0.0336(6) Uani 1 1 d . . . . .
H00J H 0.458959 0.688882 0.684800 0.040 Uiso 1 1 calc R U . . .
H00L H 0.286168 0.639261 0.699976 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.5958(3) 0.7658(3) 0.1464(3) 0.0410(6) Uani 1 1 d . . . . .
H00Q H 0.695324 0.833468 0.183010 0.049 Uiso 1 1 calc R U . . .
C00R C 0.2636(3) 0.8664(3) 0.7008(3) 0.0483(7) Uani 1 1 d . . . . .
H00N H 0.214401 0.925158 0.668384 0.072 Uiso 1 1 calc R U . . .
H00P H 0.368996 0.918795 0.762515 0.072 Uiso 1 1 calc R U . . .
H00R H 0.194672 0.830249 0.743563 0.072 Uiso 1 1 calc R U . . .
C00S C 0.1797(3) -0.1810(3) 0.2324(3) 0.0391(6) Uani 1 1 d . . . . .
H00S H 0.112461 -0.214935 0.143542 0.059 Uiso 1 1 calc R U . . .
H00T H 0.170754 -0.254671 0.260853 0.059 Uiso 1 1 calc R U . . .
H00U H 0.291795 -0.146713 0.236935 0.059 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_
_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
C00G S001 C00S 102.33(11) . . ?
C00J O002 H002 109.5 . . ?
C006 N004 C008 117.68(18) . . ?
C00E N005 C006 116.3(2) . . ?
N004 C006 N005 125.9(2) . . ?
N004 C006 C009 118.81(18) . . ?
N005 C006 C009 115.03(19) . . ?
C009 C007 C00D 123.14(19) . . ?
C00B C007 C009 117.0(2) . . ?
C00B C007 C00D 119.84(19) . . ?
N004 C008 C00H 119.9(2) . . ?
N004 C008 C00K 120.5(2) . . ?
C00K C008 C00H 119.5(2) . . ?
C007 C009 C006 123.4(2) . . ?
C00I C009 C006 116.7(2) . . ?
C00I C009 C007 119.9(2) . . ?
C00G C00A H00A 120.8 . . ?
C00I C00A H00A 120.8 . . ?
C00I C00A C00G 118.4(2) . . ?
C007 C00B H00B 118.6 . . ?
C00G C00B C007 122.9(2) . . ?
C00G C00B H00B 118.6 . . ?
O003 C00C C00D 121.7(2) . . ?
O003 C00C C00L 119.9(2) . . ?
C00D C00C C00L 118.17(19) . . ?
C00C C00D C007 120.38(19) . . ?
C00J C00D C007 121.2(2) . . ?
C00J C00D C00C 118.2(2) . . ?
N005 C00E H00E 118.2 . . ?
N005 C00E C00H 123.5(2) . . ?
C00H C00E H00E 118.2 . . ?
C00L C00F C00N 109.93(19) . . ?
C00L C00F C00P 107.2(2) . . ?
C00P C00F C00N 111.0(2) . . ?
C00R C00F C00L 109.8(2) . . ?
C00R C00F C00N 109.5(2) . . ?
C00R C00F C00P 109.5(2) . . ?
C00A C00G S001 123.0(2) . . ?
C00B C00G S001 117.34(17) . . ?
C00B C00G C00A 119.6(2) . . ?
C00E C00H C008 116.5(2) . . ?
C00E C00H C00M 123.6(2) . . ?
C00M C00H C008 119.8(2) . . ?
C009 C00I H00I 118.9 . . ?
C00A C00I C009 122.2(2) . . ?
C00A C00I H00I 118.9 . . ?
O002 C00J C00D 118.5(2) . . ?
O002 C00J C00P 116.54(18) . . ?
C00D C00J C00P 124.9(2) . . ?
C008 C00K H00K 120.3 . . ?
C00Q C00K C008 119.4(2) . . ?
C00Q C00K H00K 120.3 . . ?
C00C C00L C00F 115.7(2) . . ?
C00C C00L H00C 108.4 . . ?
C00C C00L H00D 108.4 . . ?
C00F C00L H00C 108.4 . . ?
C00F C00L H00D 108.4 . . ?
H00C C00L H00D 107.4 . . ?
C00H C00M H00M 120.0 . . ?
C00O C00M C00H 119.9(2) . . ?
C00O C00M H00M 120.0 . . ?
C00F C00N H00F 109.5 . . ?
C00F C00N H00G 109.5 . . ?
C00F C00N H00H 109.5 . . ?
H00F C00N H00G 109.5 . . ?
H00F C00N H00H 109.5 . . ?
H00G C00N H00H 109.5 . . ?
C00M C00O H00O 120.0 . . ?
C00M C00O C00Q 120.0(2) . . ?
C00Q C00O H00O 120.0 . . ?
C00F C00P H00J 108.5 . . ?
C00F C00P H00L 108.5 . . ?
C00J C00P C00F 115.26(18) . . ?
C00J C00P H00J 108.5 . . ?
C00J C00P H00L 108.5 . . ?
H00J C00P H00L 107.5 . . ?
C00K C00Q C00O 121.3(2) . . ?
C00K C00Q H00Q 119.4 . . ?
C00O C00Q H00Q 119.4 . . ?
C00F C00R H00N 109.5 . . ?
C00F C00R H00P 109.5 . . ?
C00F C00R H00R 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00N C00R H00R 109.5 . . ?
H00P C00R H00R 109.5 . . ?
S001 C00S H00S 109.5 . . ?
S001 C00S H00T 109.5 . . ?
S001 C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 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
S001 C00G 1.773(2) . ?
S001 C00S 1.793(3) . ?
O002 H002 0.8400 . ?
O002 C00J 1.340(3) . ?
O003 C00C 1.237(3) . ?
N004 C006 1.320(3) . ?
N004 C008 1.376(3) . ?
N005 C006 1.372(3) . ?
N005 C00E 1.313(3) . ?
C006 C009 1.489(3) . ?
C007 C009 1.415(3) . ?
C007 C00B 1.399(3) . ?
C007 C00D 1.484(3) . ?
C008 C00H 1.416(3) . ?
C008 C00K 1.412(3) . ?
C009 C00I 1.391(4) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.398(3) . ?
C00A C00I 1.388(3) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.385(4) . ?
C00C C00D 1.464(3) . ?
C00C C00L 1.505(4) . ?
C00D C00J 1.362(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.404(3) . ?
C00F C00L 1.533(3) . ?
C00F C00N 1.539(3) . ?
C00F C00P 1.535(3) . ?
C00F C00R 1.520(4) . ?
C00H C00M 1.413(3) . ?
C00I H00I 0.9500 . ?
C00J C00P 1.490(4) . ?
C00K H00K 0.9500 . ?
C00K C00Q 1.370(3) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00O 1.369(4) . ?
C00N H00F 0.9800 . ?
C00N H00G 0.9800 . ?
C00N H00H 0.9800 . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.417(4) . ?
C00P H00J 0.9900 . ?
C00P H00L 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00R H00N 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 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
O002 C00J C00P C00F 163.38(18) . . . . ?
O003 C00C C00D C007 -4.9(3) . . . . ?
O003 C00C C00D C00J -179.97(19) . . . . ?
O003 C00C C00L C00F -151.0(2) . . . . ?
N004 C006 C009 C007 54.0(3) . . . . ?
N004 C006 C009 C00I -123.3(2) . . . . ?
N004 C008 C00H C00E -2.8(4) . . . . ?
N004 C008 C00H C00M 179.7(2) . . . . ?
N004 C008 C00K C00Q 178.3(2) . . . . ?
N005 C006 C009 C007 -131.3(2) . . . . ?
N005 C006 C009 C00I 51.4(3) . . . . ?
N005 C00E C00H C008 0.7(4) . . . . ?
N005 C00E C00H C00M 178.1(2) . . . . ?
C006 N004 C008 C00H 2.1(3) . . . . ?
C006 N004 C008 C00K -176.2(2) . . . . ?
C006 N005 C00E C00H 2.1(4) . . . . ?
C006 C009 C00I C00A 175.49(19) . . . . ?
C007 C009 C00I C00A -1.9(3) . . . . ?
C007 C00B C00G S001 -179.11(15) . . . . ?
C007 C00B C00G C00A -0.9(3) . . . . ?
C007 C00D C00J O002 0.2(3) . . . . ?
C007 C00D C00J C00P -177.56(19) . . . . ?
C008 N004 C006 N005 0.9(4) . . . . ?
C008 N004 C006 C009 175.0(2) . . . . ?
C008 C00H C00M C00O 2.2(4) . . . . ?
C008 C00K C00Q C00O 1.7(4) . . . . ?
C009 C007 C00B C00G 0.9(3) . . . . ?
C009 C007 C00D C00C 53.2(3) . . . . ?
C009 C007 C00D C00J -131.9(2) . . . . ?
C00B C007 C009 C006 -176.75(18) . . . . ?
C00B C007 C009 C00I 0.5(3) . . . . ?
C00B C007 C00D C00C -124.4(2) . . . . ?
C00B C007 C00D C00J 50.5(3) . . . . ?
C00C C00D C00J O002 175.21(17) . . . . ?
C00C C00D C00J C00P -2.5(3) . . . . ?
C00D C007 C009 C006 5.6(3) . . . . ?
C00D C007 C009 C00I -177.17(19) . . . . ?
C00D C007 C00B C00G 178.67(19) . . . . ?
C00D C00C C00L C00F 33.8(3) . . . . ?
C00D C00J C00P C00F -18.8(3) . . . . ?
C00E N005 C006 N004 -3.0(4) . . . . ?
C00E N005 C006 C009 -177.3(2) . . . . ?
C00E C00H C00M C00O -175.1(3) . . . . ?
C00G C00A C00I C009 1.9(3) . . . . ?
C00H C008 C00K C00Q 0.0(4) . . . . ?
C00H C00M C00O C00Q -0.5(4) . . . . ?
C00I C00A C00G S001 177.59(17) . . . . ?
C00I C00A C00G C00B -0.5(3) . . . . ?
C00K C008 C00H C00E 175.5(2) . . . . ?
C00K C008 C00H C00M -2.0(4) . . . . ?
C00L C00C C00D C007 170.22(18) . . . . ?
C00L C00C C00D C00J -4.8(3) . . . . ?
C00L C00F C00P C00J 43.4(3) . . . . ?
C00M C00O C00Q C00K -1.5(4) . . . . ?
C00N C00F C00L C00C 69.5(3) . . . . ?
C00N C00F C00P C00J -76.7(3) . . . . ?
C00P C00F C00L C00C -51.3(2) . . . . ?
C00R C00F C00L C00C -170.07(19) . . . . ?
C00R C00F C00P C00J 162.4(2) . . . . ?
C00S S001 C00G C00A 25.8(2) . . . . ?
C00S S001 C00G C00B -156.12(18) . . . . ?
