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#$Date: 2022-10-07 03:37:02 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567491.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_1567491
loop_
_publ_author_name
'Gurung, Bikram'
'Pradhan, Sajan'
'Sharma, Debesh'
'Bhujel, Deshaj'
'Basel, Siddhant'
'Chettri, Shivanand'
'Rasaily, Sagarmani'
'Pariyar, Anand'
'Tamang, Sudarsan'
_publ_section_title
;
 CsPbBr3 perovskite quantum dots as a visible light photocatalyst for
 cyclisation of diamines and amino alcohols: an efficient approach to
 synthesize imidazolidines, fused-imidazolidines and oxazolidines
;
_journal_issue                   19
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5891
_journal_page_last               5898
_journal_paper_doi               10.1039/D2CY00799A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C22 H20 Cl2 N2 O2 S'
_chemical_formula_weight         447.36
_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
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 151.09(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.213(5)
_cell_length_b                   6.0771(2)
_cell_length_c                   30.525(6)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      3.9060
_cell_measurement_theta_min      70.7400
_cell_volume                     2082(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9326
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.757
_diffrn_reflns_theta_min         3.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
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            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3051
_reflns_number_total             3926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cy00799a2.cif
_cod_data_source_block           cp_sbd_18final
_cod_depositor_comments          'Adding full bibliography for 1567491.cif.'
_cod_original_cell_volume        2082.0(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567491
_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   0.349
_shelx_estimated_absorpt_t_max   0.610
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
S001 S 0.34685(7) 0.52598(13) 0.44533(5) 0.0559(2) Uani 1 1 d . . . . .
Cl00 Cl 0.68000(9) 0.52682(17) 0.94145(6) 0.0787(3) Uani 1 1 d . . . . .
Cl Cl 1.06530(8) -0.24034(18) 0.96713(6) 0.0860(3) Uani 1 1 d . . . . .
O004 O 0.3489(2) 0.4001(5) 0.40715(15) 0.0711(6) Uani 1 1 d . . . . .
N005 N 0.6189(2) 0.2746(4) 0.68385(15) 0.0506(5) Uani 1 1 d . . . . .
O006 O 0.3346(2) 0.7591(4) 0.43582(17) 0.0722(6) Uani 1 1 d . . . . .
N007 N 0.4729(2) 0.4803(4) 0.55399(17) 0.0536(6) Uani 1 1 d . . . . .
C008 C 0.2334(2) 0.4210(5) 0.40394(18) 0.0505(6) Uani 1 1 d . . . . .
C009 C 0.7257(2) 0.1623(5) 0.74918(19) 0.0497(6) Uani 1 1 d . . . . .
C00A C 0.1923(3) 0.5486(5) 0.4114(2) 0.0556(7) Uani 1 1 d . . . . .
H00A H 0.222666 0.689034 0.436280 0.067 Uiso 1 1 calc R U . . .
C00B C 0.6394(2) 0.4917(4) 0.76767(19) 0.0487(6) Uani 1 1 d . . . . .
C00C C 0.1010(3) 0.1327(5) 0.33659(19) 0.0559(7) Uani 1 1 d . . . . .
H00C H 0.069645 -0.006728 0.310732 0.067 Uiso 1 1 calc R U . . .
C00D C 0.6185(3) 0.4917(4) 0.7048(2) 0.0514(6) Uani 1 1 d . . . . .
H00D H 0.678052 0.585959 0.730259 0.062 Uiso 1 1 calc R U . . .
C00E C 0.1880(3) 0.2120(5) 0.36666(19) 0.0551(7) Uani 1 1 d . . . . .
H00E H 0.215700 0.126473 0.361957 0.066 Uiso 1 1 calc R U . . .
C00F C 0.5264(3) 0.2609(5) 0.58863(19) 0.0551(7) Uani 1 1 d . . . . .
H00B H 0.560536 0.229263 0.582849 0.066 Uiso 1 1 calc R U . . .
H00F H 0.468183 0.148459 0.556993 0.066 Uiso 1 1 calc R U . . .
C00G C 0.6131(3) 0.3295(5) 0.82162(19) 0.0573(7) Uani 1 1 d . . . . .
H00G H 0.586474 0.214060 0.821354 0.069 Uiso 1 1 calc R U . . .
C00H C 0.0591(3) 0.2550(5) 0.34384(19) 0.0549(7) Uani 1 1 d . . . . .
C00I C 0.6651(3) 0.5113(5) 0.87493(19) 0.0546(7) Uani 1 1 d . . . . .
C00J C 0.7321(3) -0.0245(5) 0.7264(2) 0.0547(7) Uani 1 1 d . . . . .
H00J H 0.665824 -0.067045 0.666023 0.066 Uiso 1 1 calc R U . . .
C00K C 0.8298(3) 0.2252(5) 0.8410(2) 0.0579(7) Uani 1 1 d . . . . .
H00K H 0.829186 0.351379 0.857796 0.069 Uiso 1 1 calc R U . . .
C00L C 0.6007(3) 0.3198(5) 0.7684(2) 0.0549(6) Uani 1 1 d . . . . .
H00L H 0.566071 0.196473 0.732549 0.066 Uiso 1 1 calc R U . . .
C00M C 0.1065(3) 0.4646(5) 0.3816(2) 0.0584(7) Uani 1 1 d . . . . .
H00M H 0.079241 0.549898 0.386660 0.070 Uiso 1 1 calc R U . . .
C00N C 0.9330(3) 0.1018(6) 0.9064(2) 0.0628(8) Uani 1 1 d . . . . .
H00N H 1.001091 0.144761 0.966841 0.075 Uiso 1 1 calc R U . . .
C00O C 0.8363(3) -0.1457(5) 0.7930(2) 0.0595(7) Uani 1 1 d . . . . .
H00O H 0.839570 -0.269279 0.777209 0.071 Uiso 1 1 calc R U . . .
C00P C 0.4944(3) 0.5777(5) 0.61147(19) 0.0559(7) Uani 1 1 d . . . . .
H00H H 0.436211 0.527660 0.594029 0.067 Uiso 1 1 calc R U . . .
H00I H 0.493084 0.737164 0.609324 0.067 Uiso 1 1 calc R U . . .
C00Q C 0.7055(3) 0.6834(5) 0.8762(2) 0.0630(8) Uani 1 1 d . . . . .
H00Q H 0.740905 0.805599 0.912748 0.076 Uiso 1 1 calc R U . . .
C00R C 0.6928(3) 0.6725(5) 0.8229(2) 0.0598(7) Uani 1 1 d . . . . .
H00R H 0.720452 0.787638 0.824019 0.072 Uiso 1 1 calc R U . . .
C00S C 0.9346(3) -0.0842(6) 0.8820(2) 0.0628(8) Uani 1 1 d . . . . .
C1 C -0.0338(3) 0.1639(8) 0.3127(3) 0.0788(10) Uani 1 1 d . . . . .
H1A H -0.055510 0.018159 0.289089 0.118 Uiso 1 1 calc R U . . .
H1B H -0.102959 0.256847 0.266170 0.118 Uiso 1 1 calc R U . . .
H1C H -0.002172 0.158593 0.362949 0.118 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'
Cl Cl 0.3639 0.7018 '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
O006 S001 O004 120.61(16) . . ?
O006 S001 N007 105.50(14) . . ?
O004 S001 N007 106.66(13) . . ?
O006 S001 C008 107.90(15) . . ?
O004 S001 C008 108.48(16) . . ?
N007 S001 C008 106.95(15) . . ?
C009 N005 C00F 119.7(2) . . ?
C009 N005 C00D 119.9(2) . . ?
C00F N005 C00D 111.0(2) . . ?
C00F N007 C00P 108.6(2) . . ?
C00F N007 S001 120.2(2) . . ?
C00P N007 S001 119.47(19) . . ?
C00E C008 C00A 120.4(3) . . ?
C00E C008 S001 120.3(2) . . ?
C00A C008 S001 119.2(2) . . ?
N005 C009 C00J 121.0(3) . . ?
N005 C009 C00K 121.4(3) . . ?
C00J C009 C00K 117.6(3) . . ?
C00M C00A C008 119.3(3) . . ?
C00M C00A H00A 120.4 . . ?
C008 C00A H00A 120.4 . . ?
C00R C00B C00L 118.5(3) . . ?
C00R C00B C00D 119.6(3) . . ?
C00L C00B C00D 121.7(3) . . ?
C00E C00C C00H 121.9(3) . . ?
C00E C00C H00C 119.0 . . ?
C00H C00C H00C 119.0 . . ?
N005 C00D C00B 115.7(2) . . ?
N005 C00D C00P 102.5(2) . . ?
C00B C00D C00P 110.7(2) . . ?
N005 C00D H00D 109.2 . . ?
C00B C00D H00D 109.2 . . ?
C00P C00D H00D 109.2 . . ?
C00C C00E C008 119.0(3) . . ?
C00C C00E H00E 120.5 . . ?
C008 C00E H00E 120.5 . . ?
N007 C00F N005 103.0(2) . . ?
N007 C00F H00B 111.2 . . ?
N005 C00F H00B 111.2 . . ?
N007 C00F H00F 111.2 . . ?
N005 C00F H00F 111.2 . . ?
H00B C00F H00F 109.1 . . ?
C00I C00G C00L 119.3(3) . . ?
C00I C00G H00G 120.3 . . ?
C00L C00G H00G 120.3 . . ?
C00C C00H C00M 117.7(3) . . ?
C00C C00H C1 121.3(3) . . ?
C00M C00H C1 121.1(3) . . ?
C00G C00I C00Q 120.9(3) . . ?
C00G C00I Cl00 119.8(3) . . ?
C00Q C00I Cl00 119.3(2) . . ?
C00O C00J C009 120.5(3) . . ?
C00O C00J H00J 119.7 . . ?
C009 C00J H00J 119.7 . . ?
C00N C00K C009 120.9(3) . . ?
C00N C00K H00K 119.6 . . ?
C009 C00K H00K 119.6 . . ?
C00G C00L C00B 120.9(3) . . ?
C00G C00L H00L 119.5 . . ?
C00B C00L H00L 119.5 . . ?
C00A C00M C00H 121.7(3) . . ?
C00A C00M H00M 119.1 . . ?
C00H C00M H00M 119.1 . . ?
C00S C00N C00K 119.9(3) . . ?
C00S C00N H00N 120.1 . . ?
C00K C00N H00N 120.1 . . ?
C00S C00O C00J 120.2(3) . . ?
C00S C00O H00O 119.9 . . ?
C00J C00O H00O 119.9 . . ?
N007 C00P C00D 101.8(2) . . ?
N007 C00P H00H 111.4 . . ?
C00D C00P H00H 111.4 . . ?
N007 C00P H00I 111.4 . . ?
C00D C00P H00I 111.4 . . ?
H00H C00P H00I 109.3 . . ?
C00R C00Q C00I 119.4(3) . . ?
C00R C00Q H00Q 120.3 . . ?
C00I C00Q H00Q 120.3 . . ?
C00Q C00R C00B 120.9(3) . . ?
C00Q C00R H00R 119.6 . . ?
C00B C00R H00R 119.6 . . ?
C00O C00S C00N 120.8(3) . . ?
C00O C00S Cl 120.7(3) . . ?
C00N C00S Cl 118.5(3) . . ?
C00H C1 H1A 109.5 . . ?
C00H C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C00H C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 O006 1.424(2) . ?
S001 O004 1.430(2) . ?
S001 N007 1.628(4) . ?
S001 C008 1.764(3) . ?
Cl00 C00I 1.738(3) . ?
Cl C00S 1.748(4) . ?
N005 C009 1.390(4) . ?
N005 C00F 1.463(4) . ?
N005 C00D 1.469(3) . ?
N007 C00F 1.463(3) . ?
N007 C00P 1.465(4) . ?
C008 C00E 1.385(4) . ?
C008 C00A 1.395(4) . ?
C009 C00J 1.407(4) . ?
C009 C00K 1.408(5) . ?
C00A C00M 1.372(5) . ?
C00A H00A 0.9300 . ?
C00B C00R 1.388(4) . ?
C00B C00L 1.390(4) . ?
C00B C00D 1.514(4) . ?
C00C C00E 1.381(4) . ?
C00C C00H 1.388(4) . ?
C00C H00C 0.9300 . ?
C00D C00P 1.523(5) . ?
C00D H00D 0.9800 . ?
C00E H00E 0.9300 . ?
C00F H00B 0.9700 . ?
C00F H00F 0.9700 . ?
C00G C00I 1.374(4) . ?
C00G C00L 1.382(4) . ?
C00G H00G 0.9300 . ?
C00H C00M 1.394(4) . ?
C00H C1 1.507(4) . ?
C00I C00Q 1.382(5) . ?
C00J C00O 1.384(4) . ?
C00J H00J 0.9300 . ?
C00K C00N 1.383(4) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00S 1.373(5) . ?
C00N H00N 0.9300 . ?
C00O C00S 1.369(5) . ?
C00O H00O 0.9300 . ?
C00P H00H 0.9700 . ?
C00P H00I 0.9700 . ?
C00Q C00R 1.379(4) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
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
O006 S001 N007 C00F -167.0(2) . . . . ?
O004 S001 N007 C00F -37.6(3) . . . . ?
C008 S001 N007 C00F 78.3(2) . . . . ?
O006 S001 N007 C00P 54.2(3) . . . . ?
O004 S001 N007 C00P -176.5(2) . . . . ?
C008 S001 N007 C00P -60.5(3) . . . . ?
O006 S001 C008 C00E 150.8(2) . . . . ?
O004 S001 C008 C00E 18.6(3) . . . . ?
N007 S001 C008 C00E -96.1(2) . . . . ?
O006 S001 C008 C00A -30.9(3) . . . . ?
O004 S001 C008 C00A -163.1(2) . . . . ?
N007 S001 C008 C00A 82.2(2) . . . . ?
C00F N005 C009 C00J -24.6(4) . . . . ?
C00D N005 C009 C00J -168.0(2) . . . . ?
C00F N005 C009 C00K 158.2(3) . . . . ?
C00D N005 C009 C00K 14.8(4) . . . . ?
C00E C008 C00A C00M 0.2(4) . . . . ?
S001 C008 C00A C00M -178.2(2) . . . . ?
C009 N005 C00D C00B -73.3(3) . . . . ?
C00F N005 C00D C00B 140.4(2) . . . . ?
C009 N005 C00D C00P 166.2(2) . . . . ?
C00F N005 C00D C00P 19.9(3) . . . . ?
C00R C00B C00D N005 151.0(3) . . . . ?
C00L C00B C00D N005 -32.4(4) . . . . ?
C00R C00B C00D C00P -92.9(3) . . . . ?
C00L C00B C00D C00P 83.6(3) . . . . ?
C00H C00C C00E C008 -0.9(4) . . . . ?
C00A C008 C00E C00C 0.3(4) . . . . ?
S001 C008 C00E C00C 178.6(2) . . . . ?
C00P N007 C00F N005 -24.0(3) . . . . ?
S001 N007 C00F N005 -166.78(18) . . . . ?
C009 N005 C00F N007 -144.9(2) . . . . ?
C00D N005 C00F N007 1.5(3) . . . . ?
C00E C00C C00H C00M 1.0(4) . . . . ?
C00E C00C C00H C1 -178.6(3) . . . . ?
C00L C00G C00I C00Q -0.3(4) . . . . ?
C00L C00G C00I Cl00 179.4(2) . . . . ?
N005 C009 C00J C00O -174.7(3) . . . . ?
C00K C009 C00J C00O 2.5(4) . . . . ?
N005 C009 C00K C00N 174.7(3) . . . . ?
C00J C009 C00K C00N -2.5(4) . . . . ?
C00I C00G C00L C00B -0.4(4) . . . . ?
C00R C00B C00L C00G 1.1(4) . . . . ?
C00D C00B C00L C00G -175.4(3) . . . . ?
C008 C00A C00M C00H -0.1(5) . . . . ?
C00C C00H C00M C00A -0.5(5) . . . . ?
C1 C00H C00M C00A 179.1(3) . . . . ?
C009 C00K C00N C00S 0.2(5) . . . . ?
C009 C00J C00O C00S -0.2(5) . . . . ?
C00F N007 C00P C00D 36.2(3) . . . . ?
S001 N007 C00P C00D 179.26(19) . . . . ?
N005 C00D C00P N007 -32.9(3) . . . . ?
C00B C00D C00P N007 -156.9(2) . . . . ?
C00G C00I C00Q C00R 0.3(5) . . . . ?
Cl00 C00I C00Q C00R -179.4(2) . . . . ?
C00I C00Q C00R C00B 0.4(5) . . . . ?
C00L C00B C00R C00Q -1.1(4) . . . . ?
C00D C00B C00R C00Q 175.5(3) . . . . ?
C00J C00O C00S C00N -2.2(5) . . . . ?
C00J C00O C00S Cl 178.0(2) . . . . ?
C00K C00N C00S C00O 2.2(5) . . . . ?
C00K C00N C00S Cl -178.0(2) . . . . ?
