# Electronic Supplementary Material (ESI) for ChemComm.
# 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_20210713_cgxg-2-152
_database_code_depnum_ccdc_archive 'CCDC 2130772'
loop_
_audit_author_name
_audit_author_address
'Xiang Chen'
;Wuhan University
China
;
_audit_update_record             
;
2021-12-24 deposited with the CCDC.	2022-02-08 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Cl4 N O3'
_chemical_formula_sum            'C28 H23 Cl4 N O3'
_chemical_formula_weight         563.27
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.76191(4)
_cell_length_b                   13.60474(5)
_cell_length_c                   16.49635(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2639.710(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.5900
_cell_measurement_theta_min      4.5940
_shelx_estimated_absorpt_T_max   0.671
_shelx_estimated_absorpt_T_min   0.411
_exptl_absorpt_coefficient_mu    4.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35174
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.996
_diffrn_reflns_theta_min         4.212
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00 -29.00   0.50    0.50    --    0.00 -42.00 -17.00   88
  2  ω     93.00 147.00   0.50    0.50    --   94.60  42.00 134.00  108
  3  ω     43.00 102.00   0.50    0.50    --   94.60 -42.00 -17.00  118
  4  ω      5.00  39.00   0.50    0.50    --   94.60 -42.00 -17.00   68
  5  ω    -33.00  31.00   0.50    0.50    --    0.00 -82.00  30.00  128
  6  ω     10.00  56.00   0.50    0.50    --    0.00  19.00 -90.00   92
  7  ω    -45.00  28.00   0.50    0.50    --    0.00 -77.00 -90.00  146
  8  ω      4.00  37.00   0.50    0.50    --    0.00  42.00 134.00   66
  9  ω    -33.00  15.00   0.50    0.50    --    0.00 -82.00 -30.00   96
 10  ω     68.00  94.00   0.50    0.50    --   94.60  69.00-151.52   52
 11  ω      6.00  93.00   0.50    0.50    --   94.60 -30.00-180.00  174
 12  ω    127.00 170.00   0.50    0.50    --   94.60  61.00 -60.00   86
 13  ω     75.00 117.00   0.50    0.50    --   94.60  45.00 -90.00   84
 14  ω    124.00 162.00   0.50    0.50    --   94.60  30.00-180.00   76
 15  ω     71.00  98.00   0.50    0.50    --   94.60  61.00-120.00   54
 16  ω    149.00 175.00   0.50    0.50    --   94.60  61.00-120.00   52
 17  ω     90.00 184.00   0.50    0.50    --   94.60  30.00  90.00  188
 18  ω     77.00 128.00   0.50    0.50    --   94.60  45.00 -60.00  102
 19  ω    108.00 182.00   0.50    0.50    --   94.60  75.00-109.69  148
 20  ω     74.00 110.00   0.50    0.50    --   94.60 -61.00-180.00   72
 21  ω     10.00  38.00   0.50    0.50    --   94.60 -61.00-180.00   56
 22  ω     84.00 110.00   0.50    0.50    --   94.60  30.00-180.00   52
 23  ω    117.00 157.00   0.50    0.50    --   94.60  45.00-150.00   80
 24  ω     80.00 183.00   0.50    0.50    --   94.60  77.00 150.00  206
 25  ω     75.00 108.00   0.50    0.50    --   94.60  45.00-150.00   66
 26  ω     71.00  96.00   0.50    0.50    --   94.60  61.00-150.00   50
 27  ω     35.00 124.00   0.50    0.50    --   94.60 -77.00  90.00  178
 28  ω     73.00  99.00   0.50    0.50    --   94.60  54.00-121.89   52
 29  ω    159.00 184.00   0.50    0.50    --   94.60  69.00-151.52   50
 30  ω     73.00 110.00   0.50    0.50    --   94.60  55.00 -89.61   74
 31  ω     80.00 131.00   0.50    0.50    --   94.60  77.00  30.00  102
 32  ω     79.00 160.00   0.50    0.50    --   94.60  30.00-120.00  162
 33  ω     66.00  91.00   0.50    0.50    --   94.60  75.00-109.69   50
 34  ω     71.00  96.00   0.50    0.50    --   94.60  61.00-180.00   50
 35  ω      7.00 106.00   0.50    0.50    --   94.60 -45.00-180.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0528201000
_diffrn_orient_matrix_UB_12      -0.0315817000
_diffrn_orient_matrix_UB_13      -0.0813311000
_diffrn_orient_matrix_UB_21      -0.1119930000
_diffrn_orient_matrix_UB_22      -0.0513276000
_diffrn_orient_matrix_UB_23      -0.0235150000
_diffrn_orient_matrix_UB_31      -0.0425563000
_diffrn_orient_matrix_UB_32      0.0959039000
_diffrn_orient_matrix_UB_33      -0.0394351000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5297
_reflns_number_total             5307
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(2)
_refine_ls_extinction_coef       0.00078(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.032
_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)+(0.0280P)²+0.7437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0514
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00L(H00L)
2.b Aromatic/amide H refined with riding coordinates:
 N008(H008), C00B(H00B), C00C(H00C), C00G(H00G), C00H(H00H), C00J(H00J),
 C00O(H00O), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C010(H010)
2.c X=CH2 refined with riding coordinates:
 C00M(H00A,H00D), C00W(H00F,H00I)
2.d Idealised Me refined as rotating group:
 C00Z(H00K,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.38219(4) 0.77683(3) 0.89433(3) 0.02598(11) Uani 1 1 d . . . . .
Cl02 Cl 0.36187(4) 0.83464(3) 0.57201(3) 0.02689(11) Uani 1 1 d . . . . .
Cl03 Cl 0.40851(4) 0.09724(3) 0.51028(3) 0.02841(11) Uani 1 1 d . . . . .
Cl04 Cl 0.36963(5) 0.06204(4) 0.83417(3) 0.03359(12) Uani 1 1 d . . . . .
O005 O 0.41592(10) 0.43651(9) 0.76445(7) 0.0186(2) Uani 1 1 d . . . . .
O006 O 0.25531(10) 0.41095(9) 0.83392(7) 0.0175(2) Uani 1 1 d . . . . .
O007 O 0.21629(10) 0.42087(9) 0.51096(7) 0.0195(2) Uani 1 1 d . . . . .
N008 N 0.31780(12) 0.45861(10) 0.62578(8) 0.0149(3) Uani 1 1 d . . . . .
H008 H 0.383995 0.478413 0.640737 0.018 Uiso 1 1 calc R U . . .
C009 C 0.31372(14) 0.42976(12) 0.76654(10) 0.0146(3) Uani 1 1 d . . . . .
C00A C 0.23651(14) 0.44188(12) 0.69188(9) 0.0139(3) Uani 1 1 d . . . . .
C00B C 0.06697(14) 0.33333(12) 0.73688(11) 0.0167(3) Uani 1 1 d . . . . .
H00B H 0.082949 0.332737 0.792092 0.020 Uiso 1 1 calc R U . . .
C00C C 0.07133(15) 0.54611(13) 0.63881(11) 0.0176(3) Uani 1 1 d . . . . .
H00C H 0.094809 0.536678 0.585545 0.021 Uiso 1 1 calc R U . . .
C00D C 0.23102(14) 0.62628(12) 0.71557(11) 0.0154(3) Uani 1 1 d . . . . .
C00E C 0.16443(13) 0.34576(12) 0.67783(10) 0.0149(3) Uani 1 1 d . . . . .
H00E H 0.130754 0.351208 0.623684 0.018 Uiso 1 1 calc R U . . .
C00F C 0.24211(14) 0.25556(12) 0.67650(10) 0.0151(3) Uani 1 1 d . . . . .
C00G C 0.26893(15) 0.20534(13) 0.74766(10) 0.0177(3) Uani 1 1 d . . . . .
H00G H 0.239568 0.226313 0.797062 0.021 Uiso 1 1 calc R U . . .
C00H C 0.25888(14) 0.68330(13) 0.64822(10) 0.0172(3) Uani 1 1 d . . . . .
H00H H 0.232221 0.665954 0.597109 0.021 Uiso 1 1 calc R U . . .
C00I C 0.30414(14) 0.44753(12) 0.54464(10) 0.0157(3) Uani 1 1 d . . . . .
C00J C 0.27119(14) 0.65397(13) 0.79205(11) 0.0168(3) Uani 1 1 d . . . . .
H00J H 0.254401 0.616281 0.837531 0.020 Uiso 1 1 calc R U . . .
C00K C 0.35593(15) 0.13943(12) 0.60232(11) 0.0189(3) Uani 1 1 d . . . . .
C00L C 0.15797(13) 0.53414(12) 0.70559(10) 0.0150(3) Uani 1 1 d . . . . .
H00L H 0.116456 0.524012 0.756414 0.018 Uiso 1 1 calc R U . . .
C00M C -0.03999(15) 0.32325(13) 0.71338(12) 0.0214(4) Uani 1 1 d . . . . .
H00A H -0.057894 0.323631 0.658470 0.026 Uiso 1 1 calc R U . . .
H00D H -0.097236 0.315798 0.751777 0.026 Uiso 1 1 calc R U . . .
C00N C 0.33661(14) 0.73871(13) 0.79905(11) 0.0183(3) Uani 1 1 d . . . . .
C00O C 0.36576(15) 0.79599(12) 0.73276(11) 0.0201(3) Uani 1 1 d . . . . .
H00O H 0.409902 0.852293 0.738420 0.024 Uiso 1 1 calc R U . . .
C00P C 0.38542(15) 0.08954(13) 0.67231(11) 0.0201(3) Uani 1 1 d . . . . .
H00P H 0.433714 0.035440 0.671060 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.32625(15) 0.76568(13) 0.65770(11) 0.0199(3) Uani 1 1 d . . . . .
C00R C 0.28499(14) 0.22109(12) 0.60287(11) 0.0171(3) Uani 1 1 d . . . . .
H00R H 0.266225 0.252515 0.554623 0.021 Uiso 1 1 calc R U . . .
C00S C 0.40840(14) 0.47073(13) 0.49586(10) 0.0176(3) Uani 1 1 d . . . . .
C00T C 0.44546(15) 0.40191(14) 0.43915(11) 0.0221(4) Uani 1 1 d . . . . .
H00T H 0.407749 0.342151 0.433977 0.026 Uiso 1 1 calc R U . . .
C00U C 0.33974(15) 0.12385(13) 0.74427(11) 0.0209(4) Uani 1 1 d . . . . .
C00V C 0.53844(16) 0.42244(16) 0.39047(12) 0.0282(4) Uani 1 1 d . . . . .
H00V H 0.563867 0.375962 0.353320 0.034 Uiso 1 1 calc R U . . .
C00W C -0.03603(16) 0.56929(16) 0.65212(12) 0.0274(4) Uani 1 1 d . . . . .
H00F H -0.061655 0.579116 0.704837 0.033 Uiso 1 1 calc R U . . .
H00I H -0.086041 0.575787 0.608791 0.033 Uiso 1 1 calc R U . . .
C00X C 0.46439(15) 0.56017(14) 0.50288(11) 0.0220(4) Uani 1 1 d . . . . .
H00X H 0.440122 0.606189 0.540809 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.59354(16) 0.51188(17) 0.39697(12) 0.0302(4) Uani 1 1 d . . . . .
H00Y H 0.655276 0.525784 0.363663 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.32497(16) 0.38837(14) 0.90416(11) 0.0234(4) Uani 1 1 d . . . . .
H00K H 0.378465 0.337743 0.890430 0.035 Uiso 1 1 calc R U . . .
H00M H 0.277258 0.366131 0.947664 0.035 Uiso 1 1 calc R U . . .
H00N H 0.365258 0.446322 0.920824 0.035 Uiso 1 1 calc R U . . .
C010 C 0.55691(16) 0.58087(17) 0.45307(13) 0.0288(4) Uani 1 1 d . . . . .
H010 H 0.594124 0.640954 0.457427 0.035 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 C00N 1.7398(18) . ?
Cl02 C00Q 1.7476(19) . ?
Cl03 C00K 1.7370(18) . ?
Cl04 C00U 1.7408(18) . ?
O005 C009 1.206(2) . ?
O006 C009 1.332(2) . ?
O006 C00Z 1.452(2) . ?
O007 C00I 1.228(2) . ?
N008 H008 0.8600 . ?
N008 C00A 1.468(2) . ?
N008 C00I 1.357(2) . ?
C009 C00A 1.539(2) . ?
C00A C00E 1.576(2) . ?
C00A C00L 1.575(2) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.514(2) . ?
C00B C00M 1.324(2) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.509(2) . ?
C00C C00W 1.320(3) . ?
C00D C00H 1.394(2) . ?
C00D C00J 1.399(2) . ?
C00D C00L 1.529(2) . ?
C00E H00E 0.9800 . ?
C00E C00F 1.530(2) . ?
C00F C00G 1.394(2) . ?
C00F C00R 1.396(2) . ?
C00G H00G 0.9300 . ?
C00G C00U 1.388(2) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.381(3) . ?
C00I C00S 1.500(2) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.391(2) . ?
C00K C00P 1.383(3) . ?
C00K C00R 1.389(2) . ?
C00L H00L 0.9800 . ?
C00M H00A 0.9300 . ?
C00M H00D 0.9300 . ?
C00N C00O 1.386(2) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.385(3) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.384(3) . ?
C00R H00R 0.9300 . ?
C00S C00T 1.393(2) . ?
C00S C00X 1.388(3) . ?
C00T H00T 0.9300 . ?
C00T C00V 1.385(3) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.383(3) . ?
C00W H00F 0.9300 . ?
C00W H00I 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C010 1.392(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.387(3) . ?
C00Z H00K 0.9600 . ?
C00Z H00M 0.9600 . ?
C00Z H00N 0.9600 . ?
C010 H010 0.9300 . ?

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
C009 O006 C00Z 114.56(13) . . ?
C00A N008 H008 115.2 . . ?
C00I N008 H008 115.2 . . ?
C00I N008 C00A 129.68(14) . . ?
O005 C009 O006 123.55(16) . . ?
O005 C009 C00A 123.85(16) . . ?
O006 C009 C00A 112.59(13) . . ?
N008 C00A C009 103.10(13) . . ?
N008 C00A C00E 111.71(13) . . ?
N008 C00A C00L 111.41(13) . . ?
C009 C00A C00E 110.27(13) . . ?
C009 C00A C00L 108.46(13) . . ?
C00L C00A C00E 111.53(13) . . ?
C00E C00B H00B 118.6 . . ?
C00M C00B H00B 118.6 . . ?
C00M C00B C00E 122.88(17) . . ?
C00L C00C H00C 118.3 . . ?
C00W C00C H00C 118.3 . . ?
C00W C00C C00L 123.39(17) . . ?
C00H C00D C00J 119.30(16) . . ?
C00H C00D C00L 120.17(15) . . ?
C00J C00D C00L 120.52(15) . . ?
C00A C00E H00E 106.8 . . ?
C00B C00E C00A 113.93(13) . . ?
C00B C00E H00E 106.8 . . ?
C00B C00E C00F 111.83(14) . . ?
C00F C00E C00A 110.27(13) . . ?
C00F C00E H00E 106.8 . . ?
C00G C00F C00E 121.06(15) . . ?
C00G C00F C00R 119.08(15) . . ?
C00R C00F C00E 119.84(15) . . ?
C00F C00G H00G 120.2 . . ?
C00U C00G C00F 119.56(16) . . ?
C00U C00G H00G 120.2 . . ?
C00D C00H H00H 120.1 . . ?
C00Q C00H C00D 119.74(16) . . ?
C00Q C00H H00H 120.1 . . ?
O007 C00I N008 125.38(16) . . ?
O007 C00I C00S 120.47(15) . . ?
N008 C00I C00S 114.15(15) . . ?
C00D C00J H00J 120.5 . . ?
C00N C00J C00D 119.01(16) . . ?
C00N C00J H00J 120.5 . . ?
C00P C00K Cl03 118.56(13) . . ?
C00P C00K C00R 122.50(16) . . ?
C00R C00K Cl03 118.93(14) . . ?
C00A C00L H00L 107.6 . . ?
C00C C00L C00A 112.17(14) . . ?
C00C C00L C00D 111.69(14) . . ?
C00C C00L H00L 107.6 . . ?
C00D C00L C00A 109.84(13) . . ?
C00D C00L H00L 107.6 . . ?
C00B C00M H00A 120.0 . . ?
C00B C00M H00D 120.0 . . ?
H00A C00M H00D 120.0 . . ?
C00J C00N Cl01 119.51(14) . . ?
C00O C00N Cl01 117.97(13) . . ?
C00O C00N C00J 122.51(16) . . ?
C00N C00O H00O 121.5 . . ?
C00Q C00O C00N 117.05(16) . . ?
C00Q C00O H00O 121.5 . . ?
C00K C00P H00P 121.5 . . ?
C00K C00P C00U 116.94(15) . . ?
C00U C00P H00P 121.5 . . ?
C00H C00Q Cl02 118.78(14) . . ?
C00H C00Q C00O 122.36(17) . . ?
C00O C00Q Cl02 118.86(13) . . ?
C00F C00R H00R 120.3 . . ?
C00K C00R C00F 119.42(16) . . ?
C00K C00R H00R 120.3 . . ?
C00T C00S C00I 118.32(16) . . ?
C00X C00S C00I 121.82(15) . . ?
C00X C00S C00T 119.77(16) . . ?
C00S C00T H00T 120.0 . . ?
C00V C00T C00S 120.04(18) . . ?
C00V C00T H00T 120.0 . . ?
C00G C00U Cl04 118.21(14) . . ?
C00P C00U Cl04 119.30(14) . . ?
C00P C00U C00G 122.48(16) . . ?
C00T C00V H00V 119.9 . . ?
C00Y C00V C00T 120.17(19) . . ?
C00Y C00V H00V 119.9 . . ?
C00C C00W H00F 120.0 . . ?
C00C C00W H00I 120.0 . . ?
H00F C00W H00I 120.0 . . ?
C00S C00X H00X 120.0 . . ?
C00S C00X C010 119.92(17) . . ?
C010 C00X H00X 120.0 . . ?
C00V C00Y H00Y 119.9 . . ?
C00V C00Y C010 120.11(18) . . ?
C010 C00Y H00Y 119.9 . . ?
O006 C00Z H00K 109.5 . . ?
O006 C00Z H00M 109.5 . . ?
O006 C00Z H00N 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
H00K C00Z H00N 109.5 . . ?
H00M C00Z H00N 109.5 . . ?
C00X C010 H010 120.0 . . ?
C00Y C010 C00X 119.98(19) . . ?
C00Y C010 H010 120.0 . . ?

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
Cl01 C00N C00O C00Q -178.44(13) . . . . ?
Cl03 C00K C00P C00U -178.49(14) . . . . ?
Cl03 C00K C00R C00F 179.91(13) . . . . ?
O005 C009 C00A N008 1.7(2) . . . . ?
O005 C009 C00A C00E 121.09(17) . . . . ?
O005 C009 C00A C00L -116.52(18) . . . . ?
O006 C009 C00A N008 -178.29(13) . . . . ?
O006 C009 C00A C00E -58.89(17) . . . . ?
O006 C009 C00A C00L 63.49(17) . . . . ?
O007 C00I C00S C00T -50.8(2) . . . . ?
O007 C00I C00S C00X 125.79(18) . . . . ?
N008 C00A C00E C00B -170.87(13) . . . . ?
N008 C00A C00E C00F 62.43(17) . . . . ?
N008 C00A C00L C00C 72.67(17) . . . . ?
N008 C00A C00L C00D -52.17(17) . . . . ?
N008 C00I C00S C00T 129.04(17) . . . . ?
N008 C00I C00S C00X -54.4(2) . . . . ?
C009 C00A C00E C00B 75.10(17) . . . . ?
C009 C00A C00E C00F -51.59(17) . . . . ?
C009 C00A C00L C00C -174.53(14) . . . . ?
C009 C00A C00L C00D 60.64(17) . . . . ?
C00A N008 C00I O007 0.6(3) . . . . ?
C00A N008 C00I C00S -179.19(15) . . . . ?
C00A C00E C00F C00G 88.74(18) . . . . ?
C00A C00E C00F C00R -92.81(18) . . . . ?
C00B C00E C00F C00G -39.1(2) . . . . ?
C00B C00E C00F C00R 139.33(16) . . . . ?
C00D C00H C00Q Cl02 178.92(13) . . . . ?
C00D C00H C00Q C00O -1.6(3) . . . . ?
C00D C00J C00N Cl01 177.35(13) . . . . ?
C00D C00J C00N C00O -1.4(3) . . . . ?
C00E C00A C00L C00C -52.91(18) . . . . ?
C00E C00A C00L C00D -177.75(13) . . . . ?
C00E C00F C00G C00U -179.94(15) . . . . ?
C00E C00F C00R C00K 179.67(15) . . . . ?
C00F C00G C00U Cl04 -179.09(13) . . . . ?
C00F C00G C00U C00P -0.1(3) . . . . ?
C00G C00F C00R C00K -1.9(2) . . . . ?
C00H C00D C00J C00N 1.0(2) . . . . ?
C00H C00D C00L C00A 91.45(18) . . . . ?
C00H C00D C00L C00C -33.7(2) . . . . ?
C00I N008 C00A C009 159.66(16) . . . . ?
C00I N008 C00A C00E 41.3(2) . . . . ?
C00I N008 C00A C00L -84.2(2) . . . . ?
C00I C00S C00T C00V 177.19(16) . . . . ?
C00I C00S C00X C010 -176.26(17) . . . . ?
C00J C00D C00H C00Q 0.5(2) . . . . ?
C00J C00D C00L C00A -88.13(18) . . . . ?
C00J C00D C00L C00C 146.76(16) . . . . ?
C00J C00N C00O C00Q 0.3(3) . . . . ?
C00K C00P C00U Cl04 177.91(14) . . . . ?
C00K C00P C00U C00G -1.0(3) . . . . ?
C00L C00A C00E C00B -45.46(18) . . . . ?
C00L C00A C00E C00F -172.15(13) . . . . ?
C00L C00D C00H C00Q -179.10(15) . . . . ?
C00L C00D C00J C00N -179.45(14) . . . . ?
C00M C00B C00E C00A 123.20(18) . . . . ?
C00M C00B C00E C00F -110.93(19) . . . . ?
C00N C00O C00Q Cl02 -179.34(13) . . . . ?
C00N C00O C00Q C00H 1.2(3) . . . . ?
C00P C00K C00R C00F 0.7(3) . . . . ?
C00R C00F C00G C00U 1.6(2) . . . . ?
C00R C00K C00P C00U 0.8(3) . . . . ?
C00S C00T C00V C00Y -1.1(3) . . . . ?
C00S C00X C010 C00Y -0.5(3) . . . . ?
C00T C00S C00X C010 0.3(3) . . . . ?
C00T C00V C00Y C010 0.9(3) . . . . ?
C00V C00Y C010 C00X -0.1(3) . . . . ?
C00W C00C C00L C00A 137.25(19) . . . . ?
C00W C00C C00L C00D -98.9(2) . . . . ?
C00X C00S C00T C00V 0.5(3) . . . . ?
C00Z O006 C009 O005 -6.4(2) . . . . ?
C00Z O006 C009 C00A 173.62(13) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.929
_oxdiff_exptl_absorpt_empirical_full_min 0.764
