# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_zz
_database_code_depnum_ccdc_archive 'CCDC 2478619'
loop_
_audit_author_name
_audit_author_address
'Kong Lingkai'
;Linyi University
China
;
_audit_update_record             
;
2025-08-06 deposited with the CCDC.	2025-11-04 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            'C23.50 H18 Cl N O3'
_chemical_formula_weight         397.84

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.222(3)
_cell_length_b                   10.291(3)
_cell_length_c                   12.395(4)
_cell_angle_alpha                92.926(9)
_cell_angle_beta                 110.642(9)
_cell_angle_gamma                98.522(9)
_cell_volume                     1081.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.16

_exptl_crystal_description       Bloc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.199
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28182
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         25.330
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3922
_reflns_number_gt                3191
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1133P)²+0.3465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3922
_refine_ls_number_parameters     284
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.058
_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
O001 O 0.40854(16) 0.68028(14) 0.34383(12) 0.0521(4) Uani 1 1 d . . . . .
O002 O 0.56510(19) 0.68974(14) 0.53122(13) 0.0597(4) Uani 1 1 d . . . . .
O003 O 0.6760(2) 0.75646(14) 0.31182(16) 0.0683(5) Uani 1 1 d . . . . .
N004 N 0.3159(2) 0.99083(17) 0.57094(18) 0.0626(5) Uani 1 1 d . . . . .
H004 H 0.314623 1.042349 0.627334 0.075 Uiso 1 1 calc R U . . .
C005 C 0.7653(2) 0.55305(19) 0.32794(17) 0.0482(5) Uani 1 1 d . . . . .
C006 C 0.6467(2) 0.63875(19) 0.31940(17) 0.0482(5) Uani 1 1 d . . . . .
C007 C 0.3794(2) 0.83374(18) 0.47430(17) 0.0470(5) Uani 1 1 d . . . . .
C008 C 0.4623(2) 0.73015(18) 0.45694(17) 0.0458(5) Uani 1 1 d . . . . .
C009 C 0.2574(2) 0.88895(18) 0.39204(19) 0.0509(5) Uani 1 1 d . . . . .
C00A C 0.4850(2) 0.57651(19) 0.31780(17) 0.0482(5) Uani 1 1 d . . . . .
H00A H 0.497034 0.514016 0.376110 0.058 Uiso 1 1 calc R U . . .
C00B C 0.4116(3) 0.90101(19) 0.5811(2) 0.0544(5) Uani 1 1 d . . . . .
H00B H 0.487874 0.886845 0.649973 0.065 Uiso 1 1 calc R U . . .
C00C C 0.9102(3) 0.6104(2) 0.3265(2) 0.0624(6) Uani 1 1 d . . . . .
H00C H 0.929987 0.700105 0.318957 0.075 Uiso 1 1 calc R U . . .
C00D C 0.3782(3) 0.5070(2) 0.20001(18) 0.0538(5) Uani 1 1 d . . . . .
C00E C 0.7387(3) 0.4195(2) 0.3397(2) 0.0624(6) Uani 1 1 d . . . . .
H00E H 0.641750 0.379473 0.340372 0.075 Uiso 1 1 calc R U . . .
C00F C 0.2207(3) 0.9871(2) 0.4564(2) 0.0576(6) Uani 1 1 d . . . . .
C00G C 1.0249(3) 0.5356(3) 0.3363(3) 0.0747(7) Uani 1 1 d . . . . .
H00G H 1.121328 0.574660 0.334151 0.090 Uiso 1 1 calc R U . . .
C00H C 0.1786(3) 0.8691(2) 0.2717(2) 0.0633(6) Uani 1 1 d . . . . .
H00H H 0.200509 0.805468 0.226542 0.076 Uiso 1 1 calc R U . . .
C00I C 0.9980(3) 0.4038(3) 0.3492(3) 0.0762(7) Uani 1 1 d . . . . .
H00I H 1.076496 0.353746 0.357034 0.091 Uiso 1 1 calc R U . . .
C00J C 0.2886(3) 0.3850(3) 0.1923(2) 0.0777(7) Uani 1 1 d . . . . .
H00J H 0.298647 0.343381 0.258764 0.093 Uiso 1 1 calc R U . . .
C00K C 0.8544(3) 0.3457(2) 0.3505(3) 0.0758(8) Uani 1 1 d . . . . .
H00K H 0.835656 0.256108 0.358774 0.091 Uiso 1 1 calc R U . . .
C00L C 0.1083(3) 1.0632(2) 0.4057(3) 0.0777(8) Uani 1 1 d . . . . .
H00L H 0.085163 1.127041 0.449930 0.093 Uiso 1 1 calc R U . . .
C00M C 0.3637(4) 0.5652(3) 0.0998(2) 0.0938(10) Uani 1 1 d . . . . .
H00M H 0.424667 0.647036 0.103649 0.113 Uiso 1 1 calc R U . . .
C00N C 0.0678(3) 0.9460(3) 0.2216(3) 0.0835(8) Uani 1 1 d . . . . .
H00N H 0.015173 0.934502 0.141575 0.100 Uiso 1 1 calc R U . . .
C00O C 0.0333(4) 1.0409(3) 0.2890(3) 0.0904(9) Uani 1 1 d . . . . .
H00O H -0.043402 1.090201 0.252833 0.108 Uiso 1 1 calc R U . . .
C00P C 0.1837(4) 0.3245(4) 0.0856(3) 0.1096(12) Uani 1 1 d . . . . .
H00P H 0.121835 0.242809 0.080805 0.132 Uiso 1 1 calc R U . . .
C00Q C 0.1701(5) 0.3833(4) -0.0124(3) 0.1169(13) Uani 1 1 d . . . . .
H00Q H 0.099550 0.341504 -0.083907 0.140 Uiso 1 1 calc R U . . .
C00R C 0.2590(5) 0.5026(4) -0.0061(3) 0.1196(14) Uani 1 1 d . . . . .
H00R H 0.249574 0.542539 -0.073269 0.144 Uiso 1 1 calc R U . . .
C01 C 0.580(7) 0.974(3) 0.0369(14) 0.284(8) Uani 0.236(6) 1 d D U P A 1
H01A H 0.515764 0.901081 0.052685 0.340 Uiso 0.236(6) 1 d R U P A 1
H01B H 0.688284 0.963041 0.064155 0.340 Uiso 0.236(6) 1 d R U P A 1
Cl02 Cl 0.553(2) 1.1315(15) 0.0865(11) 0.276(7) Uani 0.236(6) 1 d D U P A 1
Cl01 Cl 0.510(3) 1.0049(17) -0.1124(10) 0.301(7) Uani 0.236(6) 1 d D U P A 1
Cl04 Cl 0.650(2) 0.989(2) -0.037(2) 0.330(8) Uiso 0.264(6) 1 d D U P A 2
Cl03 Cl 0.3461(17) 0.9045(17) -0.0156(15) 0.310(8) Uiso 0.264(6) 1 d D U P A 2
C02 C 0.543(3) 0.876(4) 0.022(4) 0.299(9) Uiso 0.264(6) 1 d D U P A 2
H02C H 0.593584 0.887277 0.104744 0.359 Uiso 0.264(6) 1 d R U P A 2
H02A H 0.542714 0.787137 -0.005726 0.359 Uiso 0.264(6) 1 d R U P A 2


_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
O001 C008 1.355(2) . ?
O001 C00A 1.446(2) . ?
O002 C008 1.208(2) . ?
O003 C006 1.217(2) . ?
N004 C00B 1.351(3) . ?
N004 C00F 1.376(3) . ?
N004 H004 0.8600 . ?
C005 C00E 1.385(3) . ?
C005 C00C 1.386(3) . ?
C005 C006 1.483(3) . ?
C006 C00A 1.526(3) . ?
C007 C00B 1.374(3) . ?
C007 C009 1.438(3) . ?
C007 C008 1.449(3) . ?
C009 C00H 1.398(3) . ?
C009 C00F 1.407(3) . ?
C00A C00D 1.512(3) . ?
C00A H00A 0.9800 . ?
C00B H00B 0.9300 . ?
C00C C00G 1.373(3) . ?
C00C H00C 0.9300 . ?
C00D C00J 1.375(3) . ?
C00D C00M 1.379(4) . ?
C00E C00K 1.372(3) . ?
C00E H00E 0.9300 . ?
C00F C00L 1.384(4) . ?
C00G C00I 1.371(4) . ?
C00G H00G 0.9300 . ?
C00H C00N 1.378(4) . ?
C00H H00H 0.9300 . ?
C00I C00K 1.376(4) . ?
C00I H00I 0.9300 . ?
C00J C00P 1.381(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L C00O 1.355(4) . ?
C00L H00L 0.9300 . ?
C00M C00R 1.380(4) . ?
C00M H00M 0.9300 . ?
C00N C00O 1.397(4) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00P C00Q 1.359(5) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.354(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C01 Cl01 1.48(4) 2_675 ?
C01 C01 1.62(8) 2_675 ?
C01 Cl02 1.77(4) 2_675 ?
C01 Cl02 1.785(10) . ?
C01 Cl01 1.794(10) . ?
C01 H01A 0.9600 . ?
C01 H01B 0.9599 . ?
Cl02 Cl01 1.530(18) 2_675 ?
Cl04 Cl03 1.23(2) 2_675 ?
Cl04 C02 1.761(10) . ?
Cl03 C02 1.784(10) . ?
C02 H02C 0.9600 . ?
C02 H02A 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
C008 O001 C00A 115.18(15) . . ?
C00B N004 C00F 109.44(18) . . ?
C00B N004 H004 125.3 . . ?
C00F N004 H004 125.3 . . ?
C00E C005 C00C 118.79(19) . . ?
C00E C005 C006 122.99(18) . . ?
C00C C005 C006 118.21(18) . . ?
O003 C006 C005 120.96(19) . . ?
O003 C006 C00A 120.15(18) . . ?
C005 C006 C00A 118.88(17) . . ?
C00B C007 C009 106.77(18) . . ?
C00B C007 C008 122.9(2) . . ?
C009 C007 C008 130.31(18) . . ?
O002 C008 O001 122.58(17) . . ?
O002 C008 C007 126.28(18) . . ?
O001 C008 C007 111.13(17) . . ?
C00H C009 C00F 118.5(2) . . ?
C00H C009 C007 135.29(19) . . ?
C00F C009 C007 106.14(19) . . ?
O001 C00A C00D 106.44(15) . . ?
O001 C00A C006 108.68(16) . . ?
C00D C00A C006 112.50(16) . . ?
O001 C00A H00A 109.7 . . ?
C00D C00A H00A 109.7 . . ?
C006 C00A H00A 109.7 . . ?
N004 C00B C007 109.8(2) . . ?
N004 C00B H00B 125.1 . . ?
C007 C00B H00B 125.1 . . ?
C00G C00C C005 120.4(2) . . ?
C00G C00C H00C 119.8 . . ?
C005 C00C H00C 119.8 . . ?
C00J C00D C00M 118.9(2) . . ?
C00J C00D C00A 119.6(2) . . ?
C00M C00D C00A 121.5(2) . . ?
C00K C00E C005 120.5(2) . . ?
C00K C00E H00E 119.8 . . ?
C005 C00E H00E 119.8 . . ?
N004 C00F C00L 129.4(2) . . ?
N004 C00F C009 107.83(19) . . ?
C00L C00F C009 122.7(2) . . ?
C00I C00G C00C 120.4(2) . . ?
C00I C00G H00G 119.8 . . ?
C00C C00G H00G 119.8 . . ?
C00N C00H C009 118.5(2) . . ?
C00N C00H H00H 120.7 . . ?
C009 C00H H00H 120.8 . . ?
C00G C00I C00K 119.8(2) . . ?
C00G C00I H00I 120.1 . . ?
C00K C00I H00I 120.1 . . ?
C00D C00J C00P 119.8(3) . . ?
C00D C00J H00J 120.1 . . ?
C00P C00J H00J 120.1 . . ?
C00E C00K C00I 120.2(2) . . ?
C00E C00K H00K 119.9 . . ?
C00I C00K H00K 119.9 . . ?
C00O C00L C00F 117.3(2) . . ?
C00O C00L H00L 121.4 . . ?
C00F C00L H00L 121.4 . . ?
C00D C00M C00R 120.3(3) . . ?
C00D C00M H00M 119.8 . . ?
C00R C00M H00M 119.8 . . ?
C00H C00N C00O 121.0(3) . . ?
C00H C00N H00N 119.5 . . ?
C00O C00N H00N 119.5 . . ?
C00L C00O C00N 121.9(3) . . ?
C00L C00O H00O 119.1 . . ?
C00N C00O H00O 119.1 . . ?
C00Q C00P C00J 120.6(3) . . ?
C00Q C00P H00P 119.7 . . ?
C00J C00P H00P 119.7 . . ?
C00R C00Q C00P 120.1(3) . . ?
C00R C00Q H00Q 120.0 . . ?
C00P C00Q H00Q 120.0 . . ?
C00Q C00R C00M 120.2(3) . . ?
C00Q C00R H00R 119.9 . . ?
C00M C00R H00R 119.9 . . ?
Cl01 C01 C01 71(3) 2_675 2_675 ?
Cl01 C01 Cl02 106(4) 2_675 2_675 ?
C01 C01 Cl02 63(2) 2_675 2_675 ?
Cl01 C01 Cl02 54.9(9) 2_675 . ?
C01 C01 Cl02 62.4(11) 2_675 . ?
Cl02 C01 Cl02 126(2) 2_675 . ?
Cl01 C01 Cl01 121(3) 2_675 . ?
C01 C01 Cl01 51.0(10) 2_675 . ?
Cl02 C01 Cl01 50.8(8) 2_675 . ?
Cl02 C01 Cl01 93.1(8) . . ?
Cl01 C01 H01A 59.2 2_675 . ?
C01 C01 H01A 88.1 2_675 . ?
Cl02 C01 H01A 64.5 2_675 . ?
Cl02 C01 H01A 113.4 . . ?
Cl01 C01 H01A 113.0 . . ?
Cl01 C01 H01B 124.7 2_675 . ?
C01 C01 H01B 160.1 2_675 . ?
Cl02 C01 H01B 117.4 2_675 . ?
Cl02 C01 H01B 113.4 . . ?
Cl01 C01 H01B 112.4 . . ?
H01A C01 H01B 110.5 . . ?
Cl01 Cl02 C01 65.4(12) 2_675 2_675 ?
Cl01 Cl02 C01 52.3(17) 2_675 . ?
C01 Cl02 C01 54(2) 2_675 . ?
C01 Cl01 Cl02 72.8(14) 2_675 2_675 ?
C01 Cl01 C01 59(3) 2_675 . ?
Cl02 Cl01 C01 63.8(16) 2_675 . ?
Cl03 Cl04 C02 102(2) 2_675 . ?
Cl04 Cl03 C02 108(2) 2_675 . ?
Cl04 C02 Cl03 110.8(11) . . ?
Cl04 C02 H02C 109.0 . . ?
Cl03 C02 H02C 108.8 . . ?
Cl04 C02 H02A 110.3 . . ?
Cl03 C02 H02A 109.8 . . ?
H02C C02 H02A 108.1 . . ?

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
C00E C005 C006 O003 178.3(2) . . . . ?
C00C C005 C006 O003 -0.3(3) . . . . ?
C00E C005 C006 C00A -2.9(3) . . . . ?
C00C C005 C006 C00A 178.50(19) . . . . ?
C00A O001 C008 O002 -1.0(3) . . . . ?
C00A O001 C008 C007 179.65(15) . . . . ?
C00B C007 C008 O002 0.9(3) . . . . ?
C009 C007 C008 O002 179.42(19) . . . . ?
C00B C007 C008 O001 -179.79(17) . . . . ?
C009 C007 C008 O001 -1.3(3) . . . . ?
C00B C007 C009 C00H 176.8(2) . . . . ?
C008 C007 C009 C00H -1.9(4) . . . . ?
C00B C007 C009 C00F -1.0(2) . . . . ?
C008 C007 C009 C00F -179.72(19) . . . . ?
C008 O001 C00A C00D 162.65(16) . . . . ?
C008 O001 C00A C006 -76.0(2) . . . . ?
O003 C006 C00A O001 -18.1(3) . . . . ?
C005 C006 C00A O001 163.14(16) . . . . ?
O003 C006 C00A C00D 99.5(2) . . . . ?
C005 C006 C00A C00D -79.3(2) . . . . ?
C00F N004 C00B C007 -1.5(2) . . . . ?
C009 C007 C00B N004 1.6(2) . . . . ?
C008 C007 C00B N004 -179.64(17) . . . . ?
C00E C005 C00C C00G 0.2(4) . . . . ?
C006 C005 C00C C00G 178.8(2) . . . . ?
O001 C00A C00D C00J -104.5(2) . . . . ?
C006 C00A C00D C00J 136.6(2) . . . . ?
O001 C00A C00D C00M 73.0(3) . . . . ?
C006 C00A C00D C00M -45.9(3) . . . . ?
C00C C005 C00E C00K 0.4(4) . . . . ?
C006 C005 C00E C00K -178.2(2) . . . . ?
C00B N004 C00F C00L -178.3(2) . . . . ?
C00B N004 C00F C009 0.8(2) . . . . ?
C00H C009 C00F N004 -178.11(18) . . . . ?
C007 C009 C00F N004 0.2(2) . . . . ?
C00H C009 C00F C00L 1.0(3) . . . . ?
C007 C009 C00F C00L 179.3(2) . . . . ?
C005 C00C C00G C00I -0.9(4) . . . . ?
C00F C009 C00H C00N -0.4(3) . . . . ?
C007 C009 C00H C00N -178.1(2) . . . . ?
C00C C00G C00I C00K 1.0(4) . . . . ?
C00M C00D C00J C00P -1.5(4) . . . . ?
C00A C00D C00J C00P 176.1(3) . . . . ?
C005 C00E C00K C00I -0.3(4) . . . . ?
C00G C00I C00K C00E -0.4(5) . . . . ?
N004 C00F C00L C00O 178.4(2) . . . . ?
C009 C00F C00L C00O -0.6(4) . . . . ?
C00J C00D C00M C00R 1.0(5) . . . . ?
C00A C00D C00M C00R -176.6(3) . . . . ?
C009 C00H C00N C00O -0.6(4) . . . . ?
C00F C00L C00O C00N -0.5(4) . . . . ?
C00H C00N C00O C00L 1.1(5) . . . . ?
C00D C00J C00P C00Q 1.2(6) . . . . ?
C00J C00P C00Q C00R -0.4(7) . . . . ?
C00P C00Q C00R C00M -0.1(7) . . . . ?
C00D C00M C00R C00Q -0.2(6) . . . . ?
C01 C01 Cl02 Cl01 85(4) 2_675 . . 2_675 ?
Cl02 C01 Cl02 Cl01 85(4) 2_675 . . 2_675 ?
Cl01 C01 Cl02 Cl01 127(3) . . . 2_675 ?
Cl01 C01 Cl02 C01 -85(4) 2_675 . . 2_675 ?
Cl02 C01 Cl02 C01 0.000(7) 2_675 . . 2_675 ?
Cl01 C01 Cl02 C01 42.3(11) . . . 2_675 ?
Cl01 C01 Cl01 C01 0.001(5) 2_675 . . 2_675 ?
Cl02 C01 Cl01 C01 85(3) 2_675 . . 2_675 ?
Cl02 C01 Cl01 C01 -50.1(11) . . . 2_675 ?
Cl01 C01 Cl01 Cl02 -85(3) 2_675 . . 2_675 ?
C01 C01 Cl01 Cl02 -85(3) 2_675 . . 2_675 ?
Cl02 C01 Cl01 Cl02 -135(3) . . . 2_675 ?
Cl03 Cl04 C02 Cl03 65(4) 2_675 . . . ?
Cl04 Cl03 C02 Cl04 -69(4) 2_675 . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.046

