# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_liuxy1201
_database_code_depnum_ccdc_archive 'CCDC 1037041'
_audit_update_record             
;
2014-12-02 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_audit_creation_date             2014-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4866)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H23 Cl O8'
_chemical_formula_sum            'C24 H23 Cl O8'
_chemical_formula_weight         474.87
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.2814(16)
_cell_length_b                   11.7110(17)
_cell_length_c                   12.1339(13)
_cell_angle_alpha                113.081(12)
_cell_angle_beta                 96.350(11)
_cell_angle_gamma                102.204(14)
_cell_volume                     1158.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1195
_cell_measurement_temperature    291.89(10)
_cell_measurement_theta_max      20.6310
_cell_measurement_theta_min      3.8420
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8354
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      291.89(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   24.20   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000 -120.0000 24

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   41.00   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -57.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   88.20   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   37.00   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   57.0000   60.0000 20

#__ type_ start__ end____ width___ exp.time_
  5 omega   53.00   81.80   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000 -120.0000 16

#__ type_ start__ end____ width___ exp.time_
  6 omega   56.00   83.00   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  178.0000  -30.0000 15

#__ type_ start__ end____ width___ exp.time_
  7 omega  -39.00   42.00   1.8000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -38.0000  -90.0000 45
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0122902000
_diffrn_orient_matrix_UB_12      -0.0616011000
_diffrn_orient_matrix_UB_13      0.0006136000
_diffrn_orient_matrix_UB_21      0.0778065000
_diffrn_orient_matrix_UB_22      0.0044460000
_diffrn_orient_matrix_UB_23      0.0025305000
_diffrn_orient_matrix_UB_31      0.0143283000
_diffrn_orient_matrix_UB_32      0.0297479000
_diffrn_orient_matrix_UB_33      0.0650149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2049
_reflns_number_total             4553
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.0099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1818
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl1 Cl 0.82414(16) 0.37739(10) 0.45382(12) 0.0946(5) Uani 1 d . . .
O1 O 1.3765(4) -0.2837(3) 0.3017(3) 0.0888(10) Uani 1 d . . .
O2 O 1.2145(3) -0.4736(2) 0.2339(2) 0.0613(8) Uani 1 d . . .
O3 O 0.8070(3) -0.3808(3) 0.0623(3) 0.0764(9) Uani 1 d . . .
O4 O 0.7969(3) -0.2411(2) 0.2492(2) 0.0591(7) Uani 1 d . . .
O5 O 1.2816(4) 0.0978(2) 0.1543(2) 0.0721(9) Uani 1 d . . .
O6 O 1.3035(3) 0.2442(2) 0.3800(2) 0.0604(8) Uani 1 d . . .
O7 O 0.7501(4) -0.7015(3) 0.0900(3) 0.0893(11) Uani 1 d . . .
O8 O 0.7023(3) -0.5241(2) 0.2172(2) 0.0619(8) Uani 1 d . . .
C1 C 0.9739(4) -0.3604(3) 0.2387(3) 0.0483(10) Uani 1 d . . .
H1 H 0.9783 -0.3213 0.3272 0.058 Uiso 1 calc . . R
C2 C 1.1225(4) -0.3008(3) 0.2131(3) 0.0505(10) Uani 1 d . . .
H2 H 1.1083 -0.3354 0.1236 0.061 Uiso 1 calc . . R
C3 C 1.2489(5) -0.3459(4) 0.2558(4) 0.0578(11) Uani 1 d . . .
C4 C 1.0660(5) -0.5518(4) 0.1930(3) 0.0533(11) Uani 1 d . . .
C5 C 0.9493(4) -0.5043(3) 0.1940(3) 0.0470(9) Uani 1 d . . .
C6 C 0.8491(5) -0.3295(4) 0.1731(4) 0.0538(10) Uani 1 d . . .
C7 C 0.6803(5) -0.1988(4) 0.1953(4) 0.0669(12) Uani 1 d . . .
H7A H 0.5817 -0.2388 0.2034 0.080 Uiso 1 calc . . R
H7B H 0.6788 -0.2241 0.1088 0.080 Uiso 1 calc . . R
C8 C 0.7166(5) -0.0552(4) 0.2618(3) 0.0528(10) Uani 1 d . . .
C9 C 0.8568(5) 0.0227(4) 0.2801(4) 0.0658(12) Uani 1 d . . .
H9 H 0.9319 -0.0152 0.2519 0.079 Uiso 1 calc . . R
C10 C 0.8919(5) 0.1555(4) 0.3387(4) 0.0670(12) Uani 1 d . . .
H10 H 0.9890 0.2063 0.3504 0.080 Uiso 1 calc . . R
C11 C 0.7811(5) 0.2110(4) 0.3793(3) 0.0590(11) Uani 1 d . . .
C12 C 0.6399(5) 0.1359(4) 0.3635(5) 0.0874(15) Uani 1 d . . .
H12 H 0.5649 0.1740 0.3917 0.105 Uiso 1 calc . . R
C13 C 0.6085(5) 0.0037(4) 0.3058(4) 0.0809(14) Uani 1 d . . .
H13 H 0.5121 -0.0471 0.2963 0.097 Uiso 1 calc . . R
C14 C 1.1672(4) -0.1550(3) 0.2609(3) 0.0475(9) Uani 1 d . . .
C15 C 1.1996(4) -0.0983(3) 0.1823(3) 0.0451(9) Uani 1 d . . .
H15 H 1.1910 -0.1504 0.0998 0.054 Uiso 1 calc . . R
C16 C 1.2441(4) 0.0342(3) 0.2244(3) 0.0444(9) Uani 1 d . . .
C17 C 1.2588(4) 0.1135(3) 0.3470(3) 0.0463(9) Uani 1 d . . .
C18 C 1.2260(5) 0.0580(4) 0.4257(3) 0.0650(12) Uani 1 d . . .
H18 H 1.2341 0.1101 0.5082 0.078 Uiso 1 calc . . R
C19 C 1.1808(5) -0.0756(4) 0.3824(3) 0.0648(12) Uani 1 d . . .
H19 H 1.1594 -0.1119 0.4365 0.078 Uiso 1 calc . . R
C20 C 1.2861(9) 0.0239(4) 0.0329(4) 0.154(3) Uani 1 d . . .
H20A H 1.1859 -0.0275 -0.0126 0.231 Uiso 1 calc . . GR
H20B H 1.3493 -0.0318 0.0311 0.231 Uiso 1 calc . . GR
H20C H 1.3263 0.0801 -0.0032 0.231 Uiso 1 calc . . GR
C21 C 1.3292(6) 0.3292(4) 0.5068(3) 0.0857(16) Uani 1 d . . .
H21A H 1.3607 0.4171 0.5175 0.128 Uiso 1 calc . . GR
H21B H 1.4065 0.3124 0.5527 0.128 Uiso 1 calc . . GR
H21C H 1.2376 0.3154 0.5355 0.128 Uiso 1 calc . . GR
C22 C 1.0715(5) -0.6875(3) 0.1591(4) 0.0704(13) Uani 1 d . . .
H22A H 1.1020 -0.7200 0.0822 0.106 Uiso 1 calc . . GR
H22B H 0.9733 -0.7403 0.1519 0.106 Uiso 1 calc . . GR
H22C H 1.1427 -0.6896 0.2215 0.106 Uiso 1 calc . . GR
C23 C 0.7938(5) -0.5892(4) 0.1594(3) 0.0572(11) Uani 1 d . . .
C24 C 0.5431(5) -0.5936(4) 0.1866(4) 0.0959(18) Uani 1 d . . .
H24A H 0.5053 -0.6271 0.0998 0.144 Uiso 1 calc . . GR
H24B H 0.4878 -0.5358 0.2296 0.144 Uiso 1 calc . . GR
H24C H 0.5311 -0.6636 0.2103 0.144 Uiso 1 calc . . GR


_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
Cl1 C11 1.727(4) . ?
O1 C3 1.189(5) . ?
O2 C3 1.371(4) . ?
O2 C4 1.394(4) . ?
O3 C6 1.214(4) . ?
O4 C6 1.311(4) . ?
O4 C7 1.473(5) . ?
O5 C16 1.361(4) . ?
O5 C20 1.396(4) . ?
O6 C17 1.375(4) . ?
O6 C21 1.425(4) . ?
O7 C23 1.197(4) . ?
O8 C23 1.335(4) . ?
O8 C24 1.455(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.531(5) . ?
C1 C5 1.509(5) . ?
C1 C6 1.519(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.505(6) . ?
C2 C14 1.515(5) . ?
C4 C5 1.317(5) . ?
C4 C22 1.491(5) . ?
C5 C23 1.477(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.493(5) . ?
C8 C9 1.360(5) . ?
C8 C13 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(5) . ?
C11 C12 1.361(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 C19 1.375(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 C17 1.383(4) . ?
C17 C18 1.376(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
C3 O2 C4 121.6(3) . . ?
C6 O4 C7 117.2(3) . . ?
C16 O5 C20 117.6(3) . . ?
C17 O6 C21 117.8(3) . . ?
C23 O8 C24 117.0(3) . . ?
C2 C1 H1 109.4 . . ?
C5 C1 H1 109.4 . . ?
C5 C1 C2 109.7(3) . . ?
C5 C1 C6 111.7(3) . . ?
C6 C1 H1 109.4 . . ?
C6 C1 C2 107.2(3) . . ?
C1 C2 H2 106.2 . . ?
C3 C2 C1 110.9(3) . . ?
C3 C2 H2 106.2 . . ?
C3 C2 C14 111.0(3) . . ?
C14 C2 C1 115.6(3) . . ?
C14 C2 H2 106.2 . . ?
O1 C3 O2 116.8(4) . . ?
O1 C3 C2 126.8(4) . . ?
O2 C3 C2 116.3(4) . . ?
O2 C4 C22 107.3(4) . . ?
C5 C4 O2 122.4(3) . . ?
C5 C4 C22 130.2(4) . . ?
C4 C5 C1 120.0(4) . . ?
C4 C5 C23 120.7(3) . . ?
C23 C5 C1 119.1(4) . . ?
O3 C6 O4 125.3(4) . . ?
O3 C6 C1 122.3(4) . . ?
O4 C6 C1 112.4(3) . . ?
O4 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
O4 C7 C8 108.2(3) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 C13 117.3(4) . . ?
C13 C8 C7 121.1(4) . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.6(4) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 Cl1 119.0(3) . . ?
C12 C11 Cl1 120.7(4) . . ?
C12 C11 C10 120.3(4) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C2 120.1(3) . . ?
C19 C14 C2 121.7(3) . . ?
C19 C14 C15 118.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
O5 C16 C15 125.0(3) . . ?
O5 C16 C17 114.7(3) . . ?
C15 C16 C17 120.4(3) . . ?
O6 C17 C16 116.1(3) . . ?
O6 C17 C18 125.0(3) . . ?
C18 C17 C16 119.0(3) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.1(3) . . ?
C14 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 122.3(4) . . ?
O7 C23 C5 127.0(4) . . ?
O8 C23 C5 110.7(3) . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Cl1 C11 C12 C13 -178.9(4) . . . . ?
O2 C4 C5 C1 1.0(5) . . . . ?
O2 C4 C5 C23 -175.0(3) . . . . ?
O4 C7 C8 C9 49.8(5) . . . . ?
O4 C7 C8 C13 -131.0(4) . . . . ?
O5 C16 C17 O6 2.2(5) . . . . ?
O5 C16 C17 C18 -178.9(4) . . . . ?
O6 C17 C18 C19 179.6(4) . . . . ?
C1 C2 C3 O1 -142.7(4) . . . . ?
C1 C2 C3 O2 40.7(4) . . . . ?
C1 C2 C14 C15 -126.2(4) . . . . ?
C1 C2 C14 C19 55.5(5) . . . . ?
C1 C5 C23 O7 155.3(4) . . . . ?
C1 C5 C23 O8 -24.9(5) . . . . ?
C2 C1 C5 C4 29.9(5) . . . . ?
C2 C1 C5 C23 -154.0(3) . . . . ?
C2 C1 C6 O3 71.6(4) . . . . ?
C2 C1 C6 O4 -107.0(3) . . . . ?
C2 C14 C15 C16 -178.4(4) . . . . ?
C2 C14 C19 C18 178.2(4) . . . . ?
C3 O2 C4 C5 -12.5(5) . . . . ?
C3 O2 C4 C22 170.8(3) . . . . ?
C3 C2 C14 C15 106.4(4) . . . . ?
C3 C2 C14 C19 -71.9(5) . . . . ?
C4 O2 C3 O1 172.9(3) . . . . ?
C4 O2 C3 C2 -10.1(5) . . . . ?
C4 C5 C23 O7 -28.6(6) . . . . ?
C4 C5 C23 O8 151.2(4) . . . . ?
C5 C1 C2 C3 -48.6(4) . . . . ?
C5 C1 C2 C14 -176.1(3) . . . . ?
C5 C1 C6 O3 -48.7(4) . . . . ?
C5 C1 C6 O4 132.7(3) . . . . ?
C6 O4 C7 C8 -137.2(3) . . . . ?
C6 C1 C2 C3 -170.1(3) . . . . ?
C6 C1 C2 C14 62.5(4) . . . . ?
C6 C1 C5 C4 148.6(3) . . . . ?
C6 C1 C5 C23 -35.3(4) . . . . ?
C7 O4 C6 O3 -1.4(5) . . . . ?
C7 O4 C6 C1 177.1(3) . . . . ?
C7 C8 C9 C10 178.5(4) . . . . ?
C7 C8 C13 C12 -177.8(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C9 C8 C13 C12 1.4(7) . . . . ?
C9 C10 C11 Cl1 179.6(3) . . . . ?
C9 C10 C11 C12 1.0(7) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 C8 -0.9(8) . . . . ?
C13 C8 C9 C10 -0.7(6) . . . . ?
C14 C2 C3 O1 -12.8(5) . . . . ?
C14 C2 C3 O2 170.6(3) . . . . ?
C14 C15 C16 O5 178.3(4) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C15 C16 C17 O6 -179.8(3) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C19 C14 C15 C16 0.0(6) . . . . ?
C20 O5 C16 C15 -5.0(7) . . . . ?
C20 O5 C16 C17 172.8(5) . . . . ?
C21 O6 C17 C16 -176.1(4) . . . . ?
C21 O6 C17 C18 5.1(6) . . . . ?
C22 C4 C5 C1 176.9(3) . . . . ?
C22 C4 C5 C23 0.8(6) . . . . ?
C24 O8 C23 O7 -3.6(6) . . . . ?
C24 O8 C23 C5 176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
