# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cp_sbd_18final
_database_code_depnum_ccdc_archive 'CCDC 2153616'
loop_
_audit_author_name
_audit_author_address
'Anand Pariyar'
;Sikkim University
India
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Cl2 N2 O2 S'
_chemical_formula_weight         447.36

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.213(5)
_cell_length_b                   6.0771(2)
_cell_length_c                   30.525(6)
_cell_angle_alpha                90
_cell_angle_beta                 151.09(5)
_cell_angle_gamma                90
_cell_volume                     2082.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      70.7400
_cell_measurement_theta_max      3.9060

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.918
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.610
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9326
_diffrn_reflns_number            6932
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.915
_diffrn_reflns_theta_max         70.757
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3926
_reflns_number_gt                3051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1123P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3926
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1673
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.076

