# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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data_cu_20250804_y30220281_wyy_3128a_a
_database_code_depnum_ccdc_archive 'CCDC 2496381'
loop_
_audit_author_name
_audit_author_address
YINGYIWANG
;east china university of science and technology
China
;
_audit_update_record             
;
2025-10-19 deposited with the CCDC.	2026-04-23 downloaded from the CCDC.
;
_audit_creation_date             2025-08-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 Cl N O2'
_chemical_formula_sum            'C19 H12 Cl N O2'
_chemical_formula_weight         321.75
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.0487(3)
_cell_length_b                   26.8804(9)
_cell_length_c                   11.6116(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.177(2)
_cell_angle_gamma                90
_cell_volume                     3136.43(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      73.418
_cell_measurement_theta_min      3.288
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1082 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.8408.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41616
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.945
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'photon counting detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON III detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms Diamond II'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4961
_reflns_number_total             6334
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.031
_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)+(0.0571P)²+0.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00M(H00M), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C019(H019)
2.b Idealised Me refined as rotating group:
 C018(H01D,H01E,H01F), C01A(H01A,H01B,H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl01 Cl 0.56362(5) 0.48751(2) 0.29815(5) 0.06332(15) Uani 1 1 d . . . . .
Cl02 Cl 0.66666(6) 0.23123(2) 0.29422(6) 0.07684(18) Uani 1 1 d . . . . .
O1 O 0.78249(16) 0.10899(6) 0.10180(12) 0.0734(4) Uani 1 1 d . . . . .
O003 O 0.43273(15) 0.35333(6) 0.44502(12) 0.0693(4) Uani 1 1 d . . . . .
O004 O 0.98131(13) 0.17553(6) 0.35567(12) 0.0697(4) Uani 1 1 d . . . . .
O006 O 0.26198(14) 0.44484(7) 0.20646(13) 0.0823(5) Uani 1 1 d . . . . .
C008 C 0.69470(15) 0.41009(6) 0.19745(14) 0.0431(3) Uani 1 1 d . . . . .
C009 C 0.69791(15) 0.36074(6) 0.15363(13) 0.0438(3) Uani 1 1 d . . . . .
C00A C 0.45722(15) 0.40012(6) 0.23866(14) 0.0429(3) Uani 1 1 d . . . . .
C00B C 0.76595(15) 0.09019(6) 0.35332(14) 0.0439(3) Uani 1 1 d . . . . .
C00C C 0.57040(15) 0.42802(6) 0.23947(14) 0.0427(3) Uani 1 1 d . . . . .
C00D C 0.46329(16) 0.35134(6) 0.19216(14) 0.0460(4) Uani 1 1 d . . . . .
C00E C 0.57999(17) 0.33242(6) 0.15052(14) 0.0464(4) Uani 1 1 d . . . . .
H00E H 0.581506 0.300481 0.119770 0.056 Uiso 1 1 calc R U . . .
C00F C 0.90108(15) 0.16397(6) 0.28199(15) 0.0449(4) Uani 1 1 d . . . . .
C00G C 0.92577(16) 0.17329(6) 0.15887(15) 0.0458(4) Uani 1 1 d . . . . .
C00H C 0.28064(15) 0.41721(6) 0.39848(15) 0.0472(4) Uani 1 1 d . . . . .
C00I C 0.65794(16) 0.16855(6) 0.32863(15) 0.0471(4) Uani 1 1 d . . . . .
C00J C 0.53413(16) 0.14830(7) 0.36444(14) 0.0516(4) Uani 1 1 d . . . . .
C00K C 0.33483(17) 0.38483(7) 0.48057(15) 0.0510(4) Uani 1 1 d . . . . .
C00L C 0.53152(16) 0.09730(8) 0.39480(15) 0.0528(4) Uani 1 1 d . . . . .
C00M C 0.64929(17) 0.06888(7) 0.38889(15) 0.0514(4) Uani 1 1 d . . . . .
H00M H 0.647713 0.035427 0.409292 0.062 Uiso 1 1 calc R U . . .
C00N C 0.32630(16) 0.42179(7) 0.27806(15) 0.0507(4) Uani 1 1 d . . . . .
C00O C 0.88570(18) 0.06103(7) 0.34469(18) 0.0563(4) Uani 1 1 d . . . . .
C00P C 0.86559(18) 0.14627(7) 0.06980(15) 0.0537(4) Uani 1 1 d . . . . .
C00Q C 0.81291(17) 0.43846(7) 0.19778(16) 0.0552(4) Uani 1 1 d . . . . .
H00Q H 0.811700 0.471188 0.223762 0.066 Uiso 1 1 calc R U . . .
C00R C 0.82105(18) 0.34105(8) 0.11538(16) 0.0575(4) Uani 1 1 d . . . . .
H00R H 0.824911 0.308732 0.086990 0.069 Uiso 1 1 calc R U . . .
N00S N 0.98184(18) 0.03910(7) 0.3363(2) 0.0862(6) Uani 1 1 d . . . . .
C00T C 1.01714(19) 0.21031(7) 0.13053(19) 0.0606(5) Uani 1 1 d . . . . .
H00T H 1.059328 0.228042 0.188923 0.073 Uiso 1 1 calc R U . . .
C00U C 0.17628(18) 0.44816(8) 0.43187(18) 0.0606(5) Uani 1 1 d . . . . .
H00U H 0.137478 0.469270 0.377928 0.073 Uiso 1 1 calc R U . . .
C00V C 0.34598(19) 0.32067(8) 0.19443(18) 0.0618(5) Uani 1 1 d . . . . .
C00W C 0.2874(2) 0.38511(8) 0.59277(17) 0.0638(5) Uani 1 1 d . . . . .
H00W H 0.324257 0.363864 0.647458 0.077 Uiso 1 1 calc R U . . .
C00X C 0.93355(18) 0.36914(9) 0.11997(18) 0.0670(6) Uani 1 1 d . . . . .
H00X H 1.014089 0.355625 0.096146 0.080 Uiso 1 1 calc R U . . .
C00Y C 0.40912(19) 0.07581(10) 0.43050(18) 0.0718(6) Uani 1 1 d . . . . .
H00Y H 0.406056 0.042476 0.451755 0.086 Uiso 1 1 calc R U . . .
C00Z C 0.41444(19) 0.17610(10) 0.36902(18) 0.0698(6) Uani 1 1 d . . . . .
H00Z H 0.414373 0.209603 0.349040 0.084 Uiso 1 1 calc R U . . .
C2 C 0.77131(15) 0.14098(6) 0.32075(13) 0.0410(3) Uani 1 1 d . . . . .
C010 C 0.92926(18) 0.41781(9) 0.15988(18) 0.0664(5) Uani 1 1 d . . . . .
H010 H 1.006801 0.436695 0.160858 0.080 Uiso 1 1 calc R U . . .
N011 N 0.2544(2) 0.29592(9) 0.1973(2) 0.0966(7) Uani 1 1 d . . . . .
C012 C 0.8963(2) 0.15688(9) -0.04427(18) 0.0741(6) Uani 1 1 d . . . . .
H012 H 0.857022 0.138842 -0.103675 0.089 Uiso 1 1 calc R U . . .
C013 C 0.1860(2) 0.41679(9) 0.62294(19) 0.0712(6) Uani 1 1 d . . . . .
H013 H 0.155223 0.417028 0.698394 0.085 Uiso 1 1 calc R U . . .
C014 C 0.1296(2) 0.44802(9) 0.5434(2) 0.0732(6) Uani 1 1 d . . . . .
H014 H 0.060236 0.469007 0.564470 0.088 Uiso 1 1 calc R U . . .
C015 C 0.2962(2) 0.10392(13) 0.4337(2) 0.0856(8) Uani 1 1 d . . . . .
H015 H 0.216396 0.089563 0.456766 0.103 Uiso 1 1 calc R U . . .
C016 C 0.2994(2) 0.15361(13) 0.4028(2) 0.0868(8) Uani 1 1 d . . . . .
H016 H 0.221247 0.172109 0.405137 0.104 Uiso 1 1 calc R U . . .
C017 C 1.0458(3) 0.22099(9) 0.0175(2) 0.0803(7) Uani 1 1 d . . . . .
H017 H 1.105767 0.246143 -0.000580 0.096 Uiso 1 1 calc R U . . .
C018 C 0.7231(3) 0.07845(9) 0.0167(2) 0.0841(7) Uani 1 1 d . . . . .
H01D H 0.670232 0.098598 -0.034146 0.126 Uiso 1 1 calc R U . . .
H01E H 0.667420 0.054091 0.053059 0.126 Uiso 1 1 calc R U . . .
H01F H 0.791306 0.061951 -0.026624 0.126 Uiso 1 1 calc R U . . .
C019 C 0.9851(3) 0.19420(10) -0.0684(2) 0.0853(7) Uani 1 1 d . . . . .
H019 H 1.004651 0.201506 -0.144770 0.102 Uiso 1 1 calc R U . . .
C01A C 0.4815(3) 0.31708(10) 0.5236(2) 0.0946(9) Uani 1 1 d . . . . .
H01A H 0.409599 0.296143 0.548061 0.142 Uiso 1 1 calc R U . . .
H01B H 0.519872 0.333417 0.589282 0.142 Uiso 1 1 calc R U . . .
H01C H 0.548152 0.297190 0.486424 0.142 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
Cl01 C00C 1.7397(17) . ?
Cl02 C00I 1.7340(18) . ?
O1 C00P 1.357(2) . ?
O1 C018 1.416(2) . ?
O003 C00K 1.363(2) . ?
O003 C01A 1.421(3) . ?
O004 C00F 1.214(2) . ?
O006 C00N 1.221(2) . ?
C008 C009 1.421(2) . ?
C008 C00C 1.426(2) . ?
C008 C00Q 1.412(2) . ?
C009 C00E 1.409(2) . ?
C009 C00R 1.418(2) . ?
C00A C00C 1.362(2) . ?
C00A C00D 1.420(2) . ?
C00A C00N 1.511(2) . ?
C00B C00M 1.370(2) . ?
C00B C00O 1.440(2) . ?
C00B C2 1.418(2) . ?
C00D C00E 1.368(2) . ?
C00D C00V 1.439(2) . ?
C00E H00E 0.9300 . ?
C00F C00G 1.473(2) . ?
C00F C2 1.513(2) . ?
C00G C00P 1.400(2) . ?
C00G C00T 1.394(2) . ?
C00H C00K 1.400(2) . ?
C00H C00N 1.478(2) . ?
C00H C00U 1.394(2) . ?
C00I C00J 1.421(2) . ?
C00I C2 1.362(2) . ?
C00J C00L 1.416(3) . ?
C00J C00Z 1.417(2) . ?
C00K C00W 1.389(3) . ?
C00L C00M 1.410(3) . ?
C00L C00Y 1.422(2) . ?
C00M H00M 0.9300 . ?
C00O N00S 1.136(2) . ?
C00P C012 1.391(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.368(3) . ?
C00R H00R 0.9300 . ?
C00R C00X 1.360(3) . ?
C00T H00T 0.9300 . ?
C00T C017 1.375(3) . ?
C00U H00U 0.9300 . ?
C00U C014 1.379(3) . ?
C00V N011 1.137(3) . ?
C00W H00W 0.9300 . ?
C00W C013 1.375(3) . ?
C00X H00X 0.9300 . ?
C00X C010 1.389(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C015 1.364(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C016 1.363(4) . ?
C010 H010 0.9300 . ?
C012 H012 0.9300 . ?
C012 C019 1.372(3) . ?
C013 H013 0.9300 . ?
C013 C014 1.370(3) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.383(4) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C019 1.371(4) . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 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
C00P O1 C018 119.71(17) . . ?
C00K O003 C01A 118.67(16) . . ?
C009 C008 C00C 117.30(14) . . ?
C00Q C008 C009 119.03(15) . . ?
C00Q C008 C00C 123.67(16) . . ?
C00E C009 C008 119.57(14) . . ?
C00E C009 C00R 121.66(16) . . ?
C00R C009 C008 118.76(15) . . ?
C00C C00A C00D 118.31(14) . . ?
C00C C00A C00N 120.89(15) . . ?
C00D C00A C00N 120.65(14) . . ?
C00M C00B C00O 120.64(16) . . ?
C00M C00B C2 121.09(15) . . ?
C2 C00B C00O 118.24(14) . . ?
C008 C00C Cl01 118.68(12) . . ?
C00A C00C Cl01 118.36(12) . . ?
C00A C00C C008 122.94(15) . . ?
C00A C00D C00V 119.08(16) . . ?
C00E C00D C00A 121.05(14) . . ?
C00E C00D C00V 119.80(16) . . ?
C009 C00E H00E 119.6 . . ?
C00D C00E C009 120.80(15) . . ?
C00D C00E H00E 119.6 . . ?
O004 C00F C00G 121.78(15) . . ?
O004 C00F C2 117.78(15) . . ?
C00G C00F C2 120.41(14) . . ?
C00P C00G C00F 123.72(15) . . ?
C00T C00G C00F 117.62(16) . . ?
C00T C00G C00P 118.64(17) . . ?
C00K C00H C00N 125.08(15) . . ?
C00U C00H C00K 118.23(17) . . ?
C00U C00H C00N 116.69(16) . . ?
C00J C00I Cl02 118.97(13) . . ?
C2 C00I Cl02 118.05(13) . . ?
C2 C00I C00J 122.97(16) . . ?
C00L C00J C00I 117.42(15) . . ?
C00L C00J C00Z 119.01(18) . . ?
C00Z C00J C00I 123.56(19) . . ?
O003 C00K C00H 117.37(15) . . ?
O003 C00K C00W 122.51(17) . . ?
C00W C00K C00H 120.11(17) . . ?
C00J C00L C00Y 118.86(18) . . ?
C00M C00L C00J 119.75(15) . . ?
C00M C00L C00Y 121.4(2) . . ?
C00B C00M C00L 120.47(17) . . ?
C00B C00M H00M 119.8 . . ?
C00L C00M H00M 119.8 . . ?
O006 C00N C00A 116.69(16) . . ?
O006 C00N C00H 121.43(16) . . ?
C00H C00N C00A 121.84(14) . . ?
N00S C00O C00B 178.1(2) . . ?
O1 C00P C00G 116.47(15) . . ?
O1 C00P C012 123.42(18) . . ?
C012 C00P C00G 120.06(18) . . ?
C008 C00Q H00Q 120.0 . . ?
C010 C00Q C008 119.99(19) . . ?
C010 C00Q H00Q 120.0 . . ?
C009 C00R H00R 119.8 . . ?
C00X C00R C009 120.42(19) . . ?
C00X C00R H00R 119.8 . . ?
C00G C00T H00T 119.5 . . ?
C017 C00T C00G 121.0(2) . . ?
C017 C00T H00T 119.5 . . ?
C00H C00U H00U 119.4 . . ?
C014 C00U C00H 121.19(19) . . ?
C014 C00U H00U 119.4 . . ?
N011 C00V C00D 178.9(3) . . ?
C00K C00W H00W 120.0 . . ?
C013 C00W C00K 119.95(19) . . ?
C013 C00W H00W 120.0 . . ?
C00R C00X H00X 119.7 . . ?
C00R C00X C010 120.62(18) . . ?
C010 C00X H00X 119.7 . . ?
C00L C00Y H00Y 119.9 . . ?
C015 C00Y C00L 120.2(3) . . ?
C015 C00Y H00Y 119.9 . . ?
C00J C00Z H00Z 120.1 . . ?
C016 C00Z C00J 119.8(2) . . ?
C016 C00Z H00Z 120.1 . . ?
C00B C2 C00F 120.41(13) . . ?
C00I C2 C00B 118.26(14) . . ?
C00I C2 C00F 121.31(15) . . ?
C00Q C010 C00X 121.14(18) . . ?
C00Q C010 H010 119.4 . . ?
C00X C010 H010 119.4 . . ?
C00P C012 H012 120.3 . . ?
C019 C012 C00P 119.4(2) . . ?
C019 C012 H012 120.3 . . ?
C00W C013 H013 119.6 . . ?
C014 C013 C00W 120.9(2) . . ?
C014 C013 H013 119.6 . . ?
C00U C014 H014 120.2 . . ?
C013 C014 C00U 119.59(19) . . ?
C013 C014 H014 120.2 . . ?
C00Y C015 H015 119.7 . . ?
C00Y C015 C016 120.5(2) . . ?
C016 C015 H015 119.7 . . ?
C00Z C016 C015 121.5(2) . . ?
C00Z C016 H016 119.2 . . ?
C015 C016 H016 119.2 . . ?
C00T C017 H017 120.3 . . ?
C019 C017 C00T 119.4(2) . . ?
C019 C017 H017 120.3 . . ?
O1 C018 H01D 109.5 . . ?
O1 C018 H01E 109.5 . . ?
O1 C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C012 C019 H019 119.2 . . ?
C017 C019 C012 121.6(2) . . ?
C017 C019 H019 119.2 . . ?
O003 C01A H01A 109.5 . . ?
O003 C01A H01B 109.5 . . ?
O003 C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 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
Cl02 C00I C00J C00L -178.35(13) . . . . ?
Cl02 C00I C00J C00Z 2.9(2) . . . . ?
Cl02 C00I C2 C00B 177.45(12) . . . . ?
Cl02 C00I C2 C00F -0.6(2) . . . . ?
O1 C00P C012 C019 -177.7(2) . . . . ?
O003 C00K C00W C013 -178.24(19) . . . . ?
O004 C00F C00G C00P 155.93(18) . . . . ?
O004 C00F C00G C00T -22.3(3) . . . . ?
O004 C00F C2 C00B -78.5(2) . . . . ?
O004 C00F C2 C00I 99.5(2) . . . . ?
C008 C009 C00E C00D -1.9(2) . . . . ?
C008 C009 C00R C00X -0.5(3) . . . . ?
C008 C00Q C010 C00X 0.4(3) . . . . ?
C009 C008 C00C Cl01 177.91(12) . . . . ?
C009 C008 C00C C00A -0.2(2) . . . . ?
C009 C008 C00Q C010 -2.2(3) . . . . ?
C009 C00R C00X C010 -1.3(3) . . . . ?
C00A C00D C00E C009 0.6(2) . . . . ?
C00C C008 C009 C00E 1.7(2) . . . . ?
C00C C008 C009 C00R -177.53(15) . . . . ?
C00C C008 C00Q C010 177.51(17) . . . . ?
C00C C00A C00D C00E 0.8(2) . . . . ?
C00C C00A C00D C00V 177.74(16) . . . . ?
C00C C00A C00N O006 85.1(2) . . . . ?
C00C C00A C00N C00H -92.4(2) . . . . ?
C00D C00A C00C Cl01 -179.17(12) . . . . ?
C00D C00A C00C C008 -1.0(2) . . . . ?
C00D C00A C00N O006 -90.3(2) . . . . ?
C00D C00A C00N C00H 92.2(2) . . . . ?
C00E C009 C00R C00X -179.63(17) . . . . ?
C00F C00G C00P O1 -1.4(3) . . . . ?
C00F C00G C00P C012 -178.81(18) . . . . ?
C00F C00G C00T C017 179.72(19) . . . . ?
C00G C00F C2 C00B 103.46(18) . . . . ?
C00G C00F C2 C00I -78.5(2) . . . . ?
C00G C00P C012 C019 -0.5(3) . . . . ?
C00G C00T C017 C019 -1.1(4) . . . . ?
C00H C00K C00W C013 0.8(3) . . . . ?
C00H C00U C014 C013 -0.4(3) . . . . ?
C00I C00J C00L C00M 0.1(2) . . . . ?
C00I C00J C00L C00Y -179.71(16) . . . . ?
C00I C00J C00Z C016 179.03(18) . . . . ?
C00J C00I C2 C00B -2.0(2) . . . . ?
C00J C00I C2 C00F 179.87(15) . . . . ?
C00J C00L C00M C00B -0.4(3) . . . . ?
C00J C00L C00Y C015 0.9(3) . . . . ?
C00J C00Z C016 C015 0.3(3) . . . . ?
C00K C00H C00N O006 168.36(19) . . . . ?
C00K C00H C00N C00A -14.3(3) . . . . ?
C00K C00H C00U C014 1.7(3) . . . . ?
C00K C00W C013 C014 0.6(3) . . . . ?
C00L C00J C00Z C016 0.3(3) . . . . ?
C00L C00Y C015 C016 -0.3(3) . . . . ?
C00M C00B C2 C00F 179.83(15) . . . . ?
C00M C00B C2 C00I 1.7(2) . . . . ?
C00M C00L C00Y C015 -178.92(19) . . . . ?
C00N C00A C00C Cl01 5.3(2) . . . . ?
C00N C00A C00C C008 -176.58(14) . . . . ?
C00N C00A C00D C00E 176.41(15) . . . . ?
C00N C00A C00D C00V -6.7(2) . . . . ?
C00N C00H C00K O003 -3.5(3) . . . . ?
C00N C00H C00K C00W 177.40(18) . . . . ?
C00N C00H C00U C014 -177.66(19) . . . . ?
C00O C00B C00M C00L -178.59(17) . . . . ?
C00O C00B C2 C00F -2.1(2) . . . . ?
C00O C00B C2 C00I 179.83(16) . . . . ?
C00P C00G C00T C017 1.4(3) . . . . ?
C00P C012 C019 C017 0.8(4) . . . . ?
C00Q C008 C009 C00E -178.63(15) . . . . ?
C00Q C008 C009 C00R 2.2(2) . . . . ?
C00Q C008 C00C Cl01 -1.8(2) . . . . ?
C00Q C008 C00C C00A -179.91(16) . . . . ?
C00R C009 C00E C00D 177.29(16) . . . . ?
C00R C00X C010 C00Q 1.4(3) . . . . ?
C00T C00G C00P O1 176.80(17) . . . . ?
C00T C00G C00P C012 -0.6(3) . . . . ?
C00T C017 C019 C012 0.0(4) . . . . ?
C00U C00H C00K O003 177.16(17) . . . . ?
C00U C00H C00K C00W -1.9(3) . . . . ?
C00U C00H C00N O006 -12.3(3) . . . . ?
C00U C00H C00N C00A 165.07(17) . . . . ?
C00V C00D C00E C009 -176.27(16) . . . . ?
C00W C013 C014 C00U -0.8(4) . . . . ?
C00Y C00L C00M C00B 179.43(17) . . . . ?
C00Y C015 C016 C00Z -0.3(4) . . . . ?
C00Z C00J C00L C00M 178.95(17) . . . . ?
C00Z C00J C00L C00Y -0.9(3) . . . . ?
C2 C00B C00M C00L -0.5(3) . . . . ?
C2 C00F C00G C00P -26.2(2) . . . . ?
C2 C00F C00G C00T 155.64(16) . . . . ?
C2 C00I C00J C00L 1.1(2) . . . . ?
C2 C00I C00J C00Z -177.63(17) . . . . ?
C018 O1 C00P C00G -176.9(2) . . . . ?
C018 O1 C00P C012 0.4(3) . . . . ?
C01A O003 C00K C00H -174.6(2) . . . . ?
C01A O003 C00K C00W 4.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
