# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_5417
_database_code_depnum_ccdc_archive 'CCDC 2390595'
loop_
_audit_author_name
_audit_author_address
'Zhenlin Qiu'
;Technische Universitat Dresden
Germany
;
_audit_update_record             
;
2024-10-13 deposited with the CCDC.	2024-12-19 downloaded from the CCDC.
;
_audit_creation_date             2024-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C6 H5 Cl, C30 H22'
_chemical_formula_sum            'C36 H27 Cl'
_chemical_formula_weight         495.068
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z+1/2
3 -x,-y,-z
4 x-1/2,-y,z-1/2

_symmetry_Int_Tables_number      13
_cell_length_a                   9.2019(2)
_cell_length_b                   13.3162(2)
_cell_length_c                   20.6547(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.599(2)
_cell_angle_gamma                90
_cell_volume                     2522.76(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.2840
_cell_measurement_theta_min      3.3080
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1044.295
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17162
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9432
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.98
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9432
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  23.00   1.00    3.00    --  -47.96  89.00 170.00   37
  2  ω    -75.00 -19.00   1.00    3.00    --  -47.96  89.00 170.00   56
  3  ω      2.00  27.00   1.00    3.00    --   47.96 -89.00  55.00   25
  4  ω    -99.00 -48.00   1.00   12.00    --  -99.00  89.00 170.00   51
  5  ω     47.00 103.00   1.00   12.00    --  105.22 -89.00  55.00   56
  6  ω    104.00 157.00   1.00   12.00    --  105.22  89.00 170.00   53
  7  ω    -63.00 -38.00   1.00    3.00    --  -47.96 -38.00 -30.00   25
  8  ω   -119.00 -34.00   1.00    3.00    --  -47.96 -57.00  60.00   85
  9  ω   -120.00 -72.00   1.00    3.00    --  -47.96 -38.00 -30.00   48
 10  ω    -64.00 -39.00   1.00   12.00    --  -99.00  57.00 -30.00   25
 11  ω   -153.00-127.00   1.00   12.00    --  -99.00 -38.00  90.00   26
 12  ω   -171.00 -88.00   1.00   12.00    --  -99.00 -57.00  90.00   83
 13  ω    -60.00 -27.00   1.00   12.00    --  -99.00  57.00   0.00   33
 14  ω   -164.00-109.00   1.00   12.00    --  -99.00 -89.00  55.00   55
 15  ω    -52.00 -27.00   1.00   12.00    --  -99.00  57.00-180.00   25
 16  ω   -125.00 -91.00   1.00   12.00    --  -99.00 -38.00  90.00   34
 17  ω    -55.00 -30.00   1.00   12.00    --  -99.00  57.00 -60.00   25
 18  ω     33.00  58.00   1.00   12.00    --  105.22 -57.00  30.00   25
 19  ω     33.00  58.00   1.00   12.00    --  105.22 -57.00-180.00   25
 20  ω     33.00  96.00   1.00   12.00    --  105.22 -77.00 -90.00   63
 21  ω     35.00  65.00   1.00   12.00    --  105.22 -57.00-150.00   30
 22  ω     80.00 105.00   1.00   12.00    --  105.22 -99.00-180.00   25
 23  ω     33.00  63.00   1.00   12.00    --  105.22 -57.00  90.00   30
 24  ω    120.00 176.00   1.00   12.00    --  105.22  38.00 120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -9
_reflns_number_gt                3899
_reflns_number_total             5045
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.3004
_refine_diff_density_min         -0.5791
_refine_diff_density_rms         0.0631
_refine_ls_d_res_high            0.7913
_refine_ls_d_res_low             13.3162
_refine_ls_goodness_of_fit_ref   1.0518
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.0518
_refine_ls_shift/su_max          -0.0016
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+0.8388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1444
_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 Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011)
2.c Idealised Me refined as rotating group:
 C00M(H00a,H00b,H00d), C00W(H00e,H00f,H00g), C00Y(H00k,H00m,H00u)
;
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_refinement_flags_posn
Cl00 Cl 0.56790(7) 1.07549(4) 0.32012(3) 0.0533(2) Uani 1.000000 .
C002 C 0.31746(19) 0.73205(14) 0.23371(9) 0.0269(4) Uani 1.000000 .
C003 C 0.47348(19) 0.46376(14) 0.15170(9) 0.0268(4) Uani 1.000000 .
C004 C 0.5197(2) 0.64360(14) 0.18962(9) 0.0279(4) Uani 1.000000 .
C005 C 0.3862(2) 0.64484(14) 0.21752(9) 0.0285(4) Uani 1.000000 .
H005 H 0.3408(2) 0.58254(14) 0.22567(9) 0.0342(5) Uiso 1.000000 R
C006 C 0.39900(19) 0.47785(14) 0.09043(9) 0.0281(4) Uani 1.000000 .
C007 C 0.3785(2) 0.82473(14) 0.21422(9) 0.0279(4) Uani 1.000000 .
C008 C 0.7184(2) 0.54490(15) 0.13874(9) 0.0291(4) Uani 1.000000 .
C009 C 0.5887(2) 0.73285(14) 0.17499(9) 0.0286(4) Uani 1.000000 .
C00A C 0.3080(2) 0.91685(14) 0.22754(9) 0.0298(4) Uani 1.000000 .
C00B C 0.4472(2) 0.37625(15) 0.18686(9) 0.0304(4) Uani 1.000000 .
C00C C 0.5863(2) 0.54127(14) 0.17854(9) 0.0283(4) Uani 1.000000 .
H00C H 0.6231(2) 0.51624(14) 0.22247(9) 0.0340(5) Uiso 1.000000 R
C00D C 0.5076(2) 0.82512(14) 0.18022(9) 0.0293(4) Uani 1.000000 .
C00E C 0.7394(2) 0.72967(15) 0.15537(9) 0.0297(4) Uani 1.000000 .
C00F C 0.7951(2) 0.63660(15) 0.13301(9) 0.0299(4) Uani 1.000000 .
C00G C 0.9341(2) 0.63432(16) 0.10625(9) 0.0327(4) Uani 1.000000 .
C00H C 0.3073(2) 0.40220(15) 0.06391(10) 0.0308(4) Uani 1.000000 .
H00H H 0.2591(2) 0.41166(15) 0.02194(10) 0.0370(5) Uiso 1.000000 R
C00I C 0.7734(2) 0.45804(15) 0.11433(10) 0.0320(4) Uani 1.000000 .
H00I H 0.7206(2) 0.39717(15) 0.11747(10) 0.0384(5) Uiso 1.000000 R
C00J C 0.8328(2) 0.81130(15) 0.15951(10) 0.0329(4) Uani 1.000000 .
H00J H 0.8027(2) 0.87128(15) 0.17945(10) 0.0395(5) Uiso 1.000000 R
C00K C 0.2846(2) 0.31334(15) 0.09718(10) 0.0339(4) Uani 1.000000 .
C00L C 0.5433(2) 0.91667(15) 0.14934(10) 0.0329(4) Uani 1.000000 .
H00L H 0.6238(2) 0.91842(15) 0.12334(10) 0.0395(5) Uiso 1.000000 R
C00M C 0.4121(2) 0.57384(14) 0.05239(10) 0.0315(4) Uani 1.000000 .
H00a H 0.3609(13) 0.6280(3) 0.0732(4) 0.0473(6) Uiso 1.000000 GR
H00b H 0.5152(2) 0.5915(6) 0.0513(6) 0.0473(6) Uiso 1.000000 GR
H00d H 0.3686(14) 0.5642(4) 0.0079(2) 0.0473(6) Uiso 1.000000 GR
C00N C 0.3534(2) 0.30329(15) 0.15890(10) 0.0344(4) Uani 1.000000 .
H00N H 0.3361(2) 0.24445(15) 0.18312(10) 0.0412(5) Uiso 1.000000 R
C00O C 0.9057(2) 0.45703(16) 0.08489(10) 0.0355(4) Uani 1.000000 .
H00O H 0.9397(2) 0.39647(16) 0.06705(10) 0.0426(5) Uiso 1.000000 R
C00P C 0.9714(2) 0.80793(16) 0.13497(10) 0.0357(4) Uani 1.000000 .
H00P H 1.0323(2) 0.86557(16) 0.13828(10) 0.0429(5) Uiso 1.000000 R
C00Q C 0.4634(2) 1.00201(15) 0.15654(11) 0.0367(5) Uani 1.000000 .
H00Q H 0.4856(2) 1.06097(15) 0.13339(11) 0.0441(6) Uiso 1.000000 R
C00R C 0.9854(2) 0.54307(17) 0.08191(10) 0.0362(5) Uani 1.000000 .
H00R H 1.0764(2) 0.54150(17) 0.06323(10) 0.0435(5) Uiso 1.000000 R
C00S C 0.3500(2) 1.00377(15) 0.19728(11) 0.0353(4) Uani 1.000000 .
H00S H 0.3010(2) 1.06511(15) 0.20439(11) 0.0424(5) Uiso 1.000000 R
C00T C 1.0186(2) 0.72333(17) 0.10670(10) 0.0362(5) Uani 1.000000 .
H00T H 1.1086(2) 0.72376(17) 0.08714(10) 0.0435(5) Uiso 1.000000 R
C00U C 0.6733(2) 1.10768(16) 0.39125(11) 0.0399(5) Uani 1.000000 .
C00V C 0.7725(3) 1.18377(16) 0.38931(12) 0.0420(5) Uani 1.000000 .
H00V H 0.7833(3) 1.21894(16) 0.34997(12) 0.0505(6) Uiso 1.000000 R
C00W C 0.5161(2) 0.35865(17) 0.25454(10) 0.0410(5) Uani 1.000000 .
H00e H 0.6224(3) 0.3566(13) 0.25367(17) 0.0616(7) Uiso 1.000000 GR
H00f H 0.4891(16) 0.4133(7) 0.2830(2) 0.0616(7) Uiso 1.000000 GR
H00g H 0.4816(15) 0.2946(6) 0.2710(3) 0.0616(7) Uiso 1.000000 GR
C00X C 0.8573(3) 1.20899(17) 0.44549(12) 0.0447(5) Uani 1.000000 .
H00X H 0.9265(3) 1.26183(17) 0.44475(12) 0.0537(6) Uiso 1.000000 R
C00Y C 0.1895(3) 0.23089(17) 0.06668(13) 0.0483(6) Uani 1.000000 .
H00k H 0.1430(16) 0.2542(5) 0.0250(4) 0.0724(9) Uiso 1.000000 GR
H00m H 0.2495(4) 0.1717(5) 0.0595(8) 0.0724(9) Uiso 1.000000 GR
H00u H 0.1143(13) 0.2132(10) 0.0957(4) 0.0724(9) Uiso 1.000000 GR
C00Z C 0.8415(3) 1.15774(19) 0.50225(12) 0.0519(6) Uani 1.000000 .
H00Z H 0.8994(3) 1.17541(19) 0.54070(12) 0.0623(7) Uiso 1.000000 R
C010 C 0.6560(3) 1.05460(18) 0.44760(13) 0.0494(6) Uani 1.000000 .
H010 H 0.5870(3) 1.00157(18) 0.44796(13) 0.0593(7) Uiso 1.000000 R
C011 C 0.7409(3) 1.08010(19) 0.50343(13) 0.0563(7) Uani 1.000000 .
H011 H 0.7304(3) 1.04450(19) 0.54265(13) 0.0676(8) Uiso 1.000000 R


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
Cl00 C00U 1.748(2) . ?
C002 C002 1.459(4) 2 ?
C002 C005 1.376(3) . ?
C002 C007 1.427(3) . ?
C003 C006 1.403(3) . ?
C003 C00B 1.404(3) . ?
C003 C00C 1.535(3) . ?
C004 C005 1.398(3) . ?
C004 C009 1.392(3) . ?
C004 C00C 1.519(3) . ?
C005 H005 0.9500 . ?
C006 C00H 1.397(3) . ?
C006 C00M 1.510(3) . ?
C007 C00A 1.425(3) . ?
C007 C00D 1.428(3) . ?
C008 C00C 1.522(3) . ?
C008 C00F 1.420(3) . ?
C008 C00I 1.374(3) . ?
C009 C00D 1.446(3) . ?
C009 C00E 1.476(3) . ?
C00A C00A 1.469(4) 2 ?
C00A C00S 1.385(3) . ?
C00B C00N 1.394(3) . ?
C00B C00W 1.506(3) . ?
C00C H00C 1.0000 . ?
C00D C00L 1.426(3) . ?
C00E C00F 1.432(3) . ?
C00E C00J 1.384(3) . ?
C00F C00G 1.435(3) . ?
C00G C00R 1.411(3) . ?
C00G C00T 1.417(3) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.393(3) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.404(3) . ?
C00J H00J 0.9500 . ?
C00J C00P 1.410(3) . ?
C00K C00N 1.384(3) . ?
C00K C00Y 1.510(3) . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.368(3) . ?
C00M H00a 0.9800 . ?
C00M H00b 0.9800 . ?
C00M H00d 0.9800 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00R 1.364(3) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.356(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.392(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U C00V 1.367(3) . ?
C00U C010 1.382(3) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.387(3) . ?
C00W H00e 0.9800 . ?
C00W H00f 0.9800 . ?
C00W H00g 0.9800 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.374(4) . ?
C00Y H00k 0.9800 . ?
C00Y H00m 0.9800 . ?
C00Y H00u 0.9800 . ?
C00Z H00Z 0.9500 . ?
C00Z C011 1.389(4) . ?
C010 H010 0.9500 . ?
C010 C011 1.382(4) . ?
C011 H011 0.9500 . ?

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
C007 C002 C005 117.52(17) . . ?
C00B C003 C006 119.06(17) . . ?
C00C C003 C006 120.20(16) . . ?
C00C C003 C00B 120.69(17) . . ?
C009 C004 C005 120.71(17) . . ?
C00C C004 C005 116.80(16) . . ?
C00C C004 C009 122.46(17) . . ?
C004 C005 C002 123.10(17) . . ?
H005 C005 C002 118.45(11) . . ?
H005 C005 C004 118.45(11) . . ?
C00H C006 C003 119.56(17) . . ?
C00M C006 C003 121.94(17) . . ?
C00M C006 C00H 118.49(17) . . ?
C00A C007 C002 119.63(18) . . ?
C00D C007 C002 120.25(17) . . ?
C00D C007 C00A 120.10(17) . . ?
C00F C008 C00C 119.75(17) . . ?
C00I C008 C00C 120.33(17) . . ?
C00I C008 C00F 119.53(18) . . ?
C00D C009 C004 117.50(17) . . ?
C00E C009 C004 119.35(17) . . ?
C00E C009 C00D 123.15(17) . . ?
C00A C00A C007 119.15(11) 2 . ?
C00S C00A C007 118.98(19) . . ?
C00N C00B C003 119.38(18) . . ?
C00W C00B C003 122.15(18) . . ?
C00W C00B C00N 118.46(18) . . ?
C004 C00C C003 112.86(15) . . ?
C008 C00C C003 111.87(15) . . ?
C008 C00C C004 113.71(15) . . ?
H00C C00C C003 105.88(10) . . ?
H00C C00C C004 105.88(10) . . ?
H00C C00C C008 105.88(10) . . ?
C009 C00D C007 119.25(17) . . ?
C00L C00D C007 116.96(17) . . ?
C00L C00D C009 123.65(18) . . ?
C00F C00E C009 118.80(17) . . ?
C00J C00E C009 123.56(18) . . ?
C00J C00E C00F 117.59(18) . . ?
C00E C00F C008 121.63(17) . . ?
C00G C00F C008 118.60(18) . . ?
C00G C00F C00E 119.73(17) . . ?
C00R C00G C00F 119.30(18) . . ?
C00T C00G C00F 119.06(19) . . ?
C00T C00G C00R 121.61(18) . . ?
H00H C00H C006 119.03(11) . . ?
C00K C00H C006 121.93(18) . . ?
C00K C00H H00H 119.03(12) . . ?
H00I C00I C008 119.18(12) . . ?
C00O C00I C008 121.65(19) . . ?
C00O C00I H00I 119.18(12) . . ?
H00J C00J C00E 119.07(12) . . ?
C00P C00J C00E 121.86(19) . . ?
C00P C00J H00J 119.07(12) . . ?
C00N C00K C00H 117.45(18) . . ?
C00Y C00K C00H 121.1(2) . . ?
C00Y C00K C00N 121.41(19) . . ?
H00L C00L C00D 119.45(12) . . ?
C00Q C00L C00D 121.10(19) . . ?
C00Q C00L H00L 119.45(12) . . ?
H00a C00M C006 109.5 . . ?
H00b C00M C006 109.5 . . ?
H00b C00M H00a 109.5 . . ?
H00d C00M C006 109.5 . . ?
H00d C00M H00a 109.5 . . ?
H00d C00M H00b 109.5 . . ?
C00K C00N C00B 122.47(18) . . ?
H00N C00N C00B 118.76(11) . . ?
H00N C00N C00K 118.76(11) . . ?
H00O C00O C00I 120.02(12) . . ?
C00R C00O C00I 119.96(19) . . ?
C00R C00O H00O 120.02(12) . . ?
H00P C00P C00J 119.62(12) . . ?
C00T C00P C00J 120.76(19) . . ?
C00T C00P H00P 119.62(12) . . ?
H00Q C00Q C00L 119.50(12) . . ?
C00S C00Q C00L 121.00(19) . . ?
C00S C00Q H00Q 119.50(12) . . ?
C00O C00R C00G 120.74(19) . . ?
H00R C00R C00G 119.63(11) . . ?
H00R C00R C00O 119.63(12) . . ?
C00Q C00S C00A 120.56(19) . . ?
H00S C00S C00A 119.72(12) . . ?
H00S C00S C00Q 119.72(11) . . ?
C00P C00T C00G 120.20(19) . . ?
H00T C00T C00G 119.90(12) . . ?
H00T C00T C00P 119.90(12) . . ?
C00V C00U Cl00 118.97(18) . . ?
C010 C00U Cl00 119.26(18) . . ?
C010 C00U C00V 121.8(2) . . ?
H00V C00V C00U 120.41(14) . . ?
C00X C00V C00U 119.2(2) . . ?
C00X C00V H00V 120.41(14) . . ?
H00e C00W C00B 109.5 . . ?
H00f C00W C00B 109.5 . . ?
H00f C00W H00e 109.5 . . ?
H00g C00W C00B 109.5 . . ?
H00g C00W H00e 109.5 . . ?
H00g C00W H00f 109.5 . . ?
H00X C00X C00V 119.91(14) . . ?
C00Z C00X C00V 120.2(2) . . ?
C00Z C00X H00X 119.91(15) . . ?
H00k C00Y C00K 109.5 . . ?
H00m C00Y C00K 109.5 . . ?
H00m C00Y H00k 109.5 . . ?
H00u C00Y C00K 109.5 . . ?
H00u C00Y H00k 109.5 . . ?
H00u C00Y H00m 109.5 . . ?
H00Z C00Z C00X 119.97(15) . . ?
C011 C00Z C00X 120.1(2) . . ?
C011 C00Z H00Z 119.97(15) . . ?
H010 C010 C00U 120.61(14) . . ?
C011 C010 C00U 118.8(2) . . ?
C011 C010 H010 120.61(16) . . ?
C010 C011 C00Z 120.0(2) . . ?
H011 C011 C00Z 119.98(15) . . ?
H011 C011 C010 119.98(16) . . ?

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
Cl00 C00U C00V C00X -179.44(17) . . . . ?
Cl00 C00U C010 C011 179.41(19) . . . . ?
C002 C002 C005 C004 -176.3(2) 2 . . . ?
C002 C002 C007 C00A 0.8(3) 2 . . . ?
C002 C002 C007 C00D -177.7(2) 2 . . . ?
C002 C005 C004 C009 -1.8(2) . . . . ?
C002 C005 C004 C00C 176.19(18) . . . . ?
C002 C007 C00A C00A 12.5(2) . . . 2 ?
C002 C007 C00A C00S -166.93(18) . . . . ?
C002 C007 C00D C009 -9.9(2) . . . . ?
C002 C007 C00D C00L 165.88(18) . . . . ?
C003 C006 C00H C00K 1.5(2) . . . . ?
C003 C00B C00N C00K 0.2(2) . . . . ?
C003 C00C C004 C005 42.19(18) . . . . ?
C003 C00C C004 C009 -139.81(16) . . . . ?
C003 C00C C008 C00F 148.80(15) . . . . ?
C003 C00C C008 C00I -38.37(19) . . . . ?
C004 C009 C00D C007 15.0(2) . . . . ?
C004 C009 C00D C00L -160.54(17) . . . . ?
C004 C009 C00E C00F 18.6(2) . . . . ?
C004 C009 C00E C00J -158.96(18) . . . . ?
C004 C00C C008 C00F 19.49(18) . . . . ?
C004 C00C C008 C00I -167.68(16) . . . . ?
C006 C00H C00K C00N 1.7(2) . . . . ?
C006 C00H C00K C00Y -177.71(19) . . . . ?
C007 C00A C00A C007 -19.33(16) . . 2 2 ?
C007 C00A C00A C00S 160.1(2) . . 2 2 ?
C007 C00A C00S C00Q -2.6(2) . . . . ?
C007 C00D C009 C00E -164.77(16) . . . . ?
C007 C00D C00L C00Q 5.0(2) . . . . ?
C008 C00F C00E C009 -9.9(2) . . . . ?
C008 C00F C00E C00J 167.78(18) . . . . ?
C008 C00F C00G C00R 4.9(2) . . . . ?
C008 C00F C00G C00T -173.30(18) . . . . ?
C008 C00I C00O C00R 2.2(2) . . . . ?
C009 C00D C00L C00Q -179.34(19) . . . . ?
C009 C00E C00F C00G 172.40(17) . . . . ?
C009 C00E C00J C00P -174.28(18) . . . . ?
C00A C00A C00S C00Q 178.0(2) 2 . . . ?
C00A C00S C00Q C00L -5.1(2) . . . . ?
C00B C00N C00K C00H -2.6(2) . . . . ?
C00B C00N C00K C00Y 176.8(2) . . . . ?
C00D C00L C00Q C00S 3.8(2) . . . . ?
C00E C00F C00G C00R -177.41(18) . . . . ?
C00E C00F C00G C00T 4.4(2) . . . . ?
C00E C00J C00P C00T -0.6(2) . . . . ?
C00F C00G C00R C00O -1.5(2) . . . . ?
C00F C00G C00T C00P 3.2(2) . . . . ?
C00G C00R C00O C00I -2.1(2) . . . . ?
C00G C00T C00P C00J -5.3(2) . . . . ?
C00U C00V C00X C00Z 0.1(3) . . . . ?
C00U C010 C011 C00Z -0.1(3) . . . . ?
C00V C00X C00Z C011 0.3(3) . . . . ?
C00X C00Z C011 C010 -0.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
