# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_zhaochg_0627
_database_code_depnum_ccdc_archive 'CCDC 1526972'
_audit_update_record             
;
2017-01-12 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H25 Cl O3'
_chemical_formula_sum            'C28 H25 Cl O3'
_chemical_formula_weight         444.93
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 S8 H20 I2'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   6.5747(5)
_cell_length_b                   16.8602(9)
_cell_length_c                   10.7211(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.733(7)
_cell_angle_gamma                90.00
_cell_volume                     1185.93(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1431
_cell_measurement_temperature    293.23(10)
_cell_measurement_theta_max      21.4730
_cell_measurement_theta_min      3.9310
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7996
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.23(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   19.65   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   45.30   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -57.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   94.10   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   19.0000   60.0000 122

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   93.50   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -120.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   77.00  102.20   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  178.0000   90.0000 24

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   19.35   1.0500   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -120.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0781125000
_diffrn_orient_matrix_UB_12      0.0011523000
_diffrn_orient_matrix_UB_13      -0.0487796000
_diffrn_orient_matrix_UB_21      -0.0740041000
_diffrn_orient_matrix_UB_22      -0.0071836000
_diffrn_orient_matrix_UB_23      0.0439705000
_diffrn_orient_matrix_UB_31      -0.0106490000
_diffrn_orient_matrix_UB_32      0.0414356000
_diffrn_orient_matrix_UB_33      0.0090030000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_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                2772
_reflns_number_total             4371
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.034
_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)+(0.0393P)²+0.0298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1261
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_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 -0.1860(3) -0.42723(7) -0.11401(14) 0.1125(6) Uani 1 d . . .
O1 O -0.7126(9) -0.3526(3) 0.0739(4) 0.164(2) Uani 1 d . . .
O2 O -0.1806(6) -0.1800(3) -0.3556(3) 0.1109(13) Uani 1 d . . .
O3 O 0.1731(4) -0.10589(16) -0.1542(3) 0.0710(8) Uani 1 d . . .
C1 C -0.3738(6) -0.25985(18) -0.0877(3) 0.0442(8) Uani 1 d . . .
H1 H -0.2493 -0.2847 -0.0507 0.053 Uiso 1 calc . . R
C2 C -0.5144(7) -0.24225(19) 0.0191(3) 0.0517(9) Uani 1 d . . .
H2 H -0.6429 -0.2199 -0.0166 0.062 Uiso 1 calc . . R
C3 C -0.4143(6) -0.1830(2) 0.1133(3) 0.0495(9) Uani 1 d . . .
H3 H -0.2891 -0.2074 0.1499 0.059 Uiso 1 calc . . R
C4 C -0.3540(6) -0.10797(19) 0.0460(3) 0.0489(9) Uani 1 d . . .
H4A H -0.2869 -0.0720 0.1062 0.059 Uiso 1 calc . . R
H4B H -0.4762 -0.0819 0.0109 0.059 Uiso 1 calc . . R
C5 C -0.2127(5) -0.12397(18) -0.0580(3) 0.0448(8) Uani 1 d . . .
H5 H -0.0900 -0.1494 -0.0198 0.054 Uiso 1 calc . . R
C6 C -0.3123(5) -0.18290(19) -0.1522(3) 0.0448(8) Uani 1 d . . .
H6 H -0.4354 -0.1584 -0.1916 0.054 Uiso 1 calc . . R
C7 C -0.4744(6) -0.3179(2) -0.1811(3) 0.0464(9) Uani 1 d . . .
C8 C -0.4063(7) -0.3948(2) -0.1962(4) 0.0614(11) Uani 1 d . . .
C9 C -0.5081(8) -0.4473(2) -0.2785(4) 0.0736(14) Uani 1 d . . .
H9 H -0.4579 -0.4982 -0.2888 0.088 Uiso 1 calc . . R
C10 C -0.6821(8) -0.4234(3) -0.3439(4) 0.0737(13) Uani 1 d . . .
H10 H -0.7535 -0.4589 -0.3966 0.088 Uiso 1 calc . . R
C11 C -0.7532(7) -0.3469(3) -0.3325(4) 0.0766(13) Uani 1 d . . .
H11 H -0.8695 -0.3301 -0.3790 0.092 Uiso 1 calc . . R
C12 C -0.6488(6) -0.2957(2) -0.2509(4) 0.0626(11) Uani 1 d . . .
H12 H -0.6979 -0.2444 -0.2425 0.075 Uiso 1 calc . . R
C13 C -0.5574(11) -0.3186(3) 0.0828(4) 0.0971(19) Uani 1 d . . .
H13 H -0.4524 -0.3409 0.1337 0.117 Uiso 1 calc . . R
C14 C -0.5512(6) -0.1660(2) 0.2192(3) 0.0488(9) Uani 1 d . . .
C15 C -0.4794(7) -0.1744(2) 0.3418(3) 0.0660(12) Uani 1 d . . .
H15 H -0.3458 -0.1909 0.3601 0.079 Uiso 1 calc . . R
C16 C -0.6031(9) -0.1585(3) 0.4386(4) 0.0857(15) Uani 1 d . . .
H16 H -0.5510 -0.1640 0.5209 0.103 Uiso 1 calc . . R
C17 C -0.8005(9) -0.1349(3) 0.4148(4) 0.0824(15) Uani 1 d . . .
H17 H -0.8841 -0.1256 0.4799 0.099 Uiso 1 calc . . R
C18 C -0.8719(7) -0.1255(3) 0.2943(4) 0.0757(13) Uani 1 d . . .
H18 H -1.0054 -0.1087 0.2768 0.091 Uiso 1 calc . . R
C19 C -0.7488(7) -0.1407(2) 0.1964(4) 0.0623(11) Uani 1 d . . .
H19 H -0.8008 -0.1336 0.1144 0.075 Uiso 1 calc . . R
C20 C -0.1737(7) -0.2047(2) -0.2529(4) 0.0665(12) Uani 1 d . . .
H20 H -0.0720 -0.2416 -0.2318 0.080 Uiso 1 calc . . R
C21 C -0.1453(6) -0.0471(2) -0.1191(4) 0.0530(10) Uani 1 d . . .
H21A H -0.2487 -0.0322 -0.1835 0.064 Uiso 1 calc . . R
H21B H -0.1393 -0.0055 -0.0565 0.064 Uiso 1 calc . . R
C22 C 0.0573(6) -0.0507(2) -0.1768(4) 0.0503(9) Uani 1 d . . .
C23 C 0.1154(6) 0.0151(2) -0.2598(3) 0.0514(9) Uani 1 d . . .
C24 C 0.2979(7) 0.0084(3) -0.3175(4) 0.0756(13) Uani 1 d . . .
H24 H 0.3791 -0.0363 -0.3036 0.091 Uiso 1 calc . . R
C25 C 0.3590(9) 0.0677(4) -0.3950(5) 0.0982(17) Uani 1 d . . .
H25 H 0.4827 0.0634 -0.4320 0.118 Uiso 1 calc . . R
C26 C 0.2410(11) 0.1316(3) -0.4175(4) 0.1001(19) Uani 1 d . . .
H26 H 0.2812 0.1702 -0.4727 0.120 Uiso 1 calc . . R
C27 C 0.0644(10) 0.1408(3) -0.3611(5) 0.0948(17) Uani 1 d . . .
H27 H -0.0133 0.1864 -0.3756 0.114 Uiso 1 calc . . R
C28 C -0.0016(7) 0.0821(2) -0.2813(4) 0.0730(12) Uani 1 d . . .
H28 H -0.1236 0.0881 -0.2429 0.088 Uiso 1 calc . . R


_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 C8 1.734(4) . ?
O1 C13 1.169(7) . ?
O2 C20 1.175(5) . ?
O3 C22 1.217(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.546(4) . ?
C1 C6 1.537(4) . ?
C1 C7 1.521(5) . ?
C2 H2 0.9800 . ?
C2 C3 1.538(5) . ?
C2 C13 1.494(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.521(4) . ?
C3 C14 1.521(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.522(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.533(5) . ?
C5 C21 1.530(4) . ?
C6 H6 0.9800 . ?
C6 C20 1.503(5) . ?
C7 C8 1.383(5) . ?
C7 C12 1.379(5) . ?
C8 C9 1.390(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 C19 1.374(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.506(5) . ?
C22 C23 1.487(5) . ?
C23 C24 1.390(5) . ?
C23 C28 1.376(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.341(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.352(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.397(6) . ?
C28 H28 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
C2 C1 H1 107.9 . . ?
C6 C1 H1 107.9 . . ?
C6 C1 C2 111.0(2) . . ?
C7 C1 H1 107.9 . . ?
C7 C1 C2 110.8(3) . . ?
C7 C1 C6 111.3(3) . . ?
C1 C2 H2 109.1 . . ?
C3 C2 C1 111.1(3) . . ?
C3 C2 H2 109.1 . . ?
C13 C2 C1 108.3(3) . . ?
C13 C2 H2 109.1 . . ?
C13 C2 C3 110.2(3) . . ?
C2 C3 H3 107.6 . . ?
C4 C3 C2 110.0(3) . . ?
C4 C3 H3 107.6 . . ?
C4 C3 C14 112.5(3) . . ?
C14 C3 C2 111.3(3) . . ?
C14 C3 H3 107.6 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5 107.2 . . ?
C4 C5 C6 110.1(3) . . ?
C4 C5 C21 111.8(3) . . ?
C6 C5 H5 107.2 . . ?
C21 C5 H5 107.2 . . ?
C21 C5 C6 113.0(3) . . ?
C1 C6 H6 108.4 . . ?
C5 C6 C1 111.4(3) . . ?
C5 C6 H6 108.4 . . ?
C20 C6 C1 107.9(3) . . ?
C20 C6 C5 112.3(3) . . ?
C20 C6 H6 108.4 . . ?
C8 C7 C1 123.3(3) . . ?
C12 C7 C1 119.5(3) . . ?
C12 C7 C8 117.1(4) . . ?
C7 C8 Cl1 120.1(3) . . ?
C7 C8 C9 121.6(4) . . ?
C9 C8 Cl1 118.2(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 118.8 . . ?
C11 C12 C7 122.4(4) . . ?
C11 C12 H12 118.8 . . ?
O1 C13 C2 125.1(6) . . ?
O1 C13 H13 117.4 . . ?
C2 C13 H13 117.4 . . ?
C15 C14 C3 120.8(4) . . ?
C19 C14 C3 121.6(3) . . ?
C19 C14 C15 117.6(4) . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(5) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.8(4) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
O2 C20 C6 126.7(4) . . ?
O2 C20 H20 116.6 . . ?
C6 C20 H20 116.6 . . ?
C5 C21 H21A 108.4 . . ?
C5 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C5 115.5(3) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
O3 C22 C21 120.5(3) . . ?
O3 C22 C23 120.5(3) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C23 C22 117.9(4) . . ?
C28 C23 C22 123.3(4) . . ?
C28 C23 C24 118.8(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 121.1(5) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.4(4) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?

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 C8 C9 C10 179.7(3) . . . . ?
O3 C22 C23 C24 4.7(5) . . . . ?
O3 C22 C23 C28 -174.8(4) . . . . ?
C1 C2 C3 C4 55.1(4) . . . . ?
C1 C2 C3 C14 -179.5(3) . . . . ?
C1 C2 C13 O1 -106.9(6) . . . . ?
C1 C6 C20 O2 135.3(4) . . . . ?
C1 C7 C8 Cl1 -4.5(5) . . . . ?
C1 C7 C8 C9 176.9(4) . . . . ?
C1 C7 C12 C11 -176.6(4) . . . . ?
C2 C1 C6 C5 55.5(4) . . . . ?
C2 C1 C6 C20 179.1(3) . . . . ?
C2 C1 C7 C8 -111.4(4) . . . . ?
C2 C1 C7 C12 65.1(4) . . . . ?
C2 C3 C4 C5 -56.7(4) . . . . ?
C2 C3 C14 C15 126.9(4) . . . . ?
C2 C3 C14 C19 -54.1(4) . . . . ?
C3 C2 C13 O1 131.4(5) . . . . ?
C3 C4 C5 C6 56.8(4) . . . . ?
C3 C4 C5 C21 -176.8(3) . . . . ?
C3 C14 C15 C16 179.6(4) . . . . ?
C3 C14 C19 C18 179.9(3) . . . . ?
C4 C3 C14 C15 -109.0(4) . . . . ?
C4 C3 C14 C19 69.9(5) . . . . ?
C4 C5 C6 C1 -55.4(4) . . . . ?
C4 C5 C6 C20 -176.5(3) . . . . ?
C4 C5 C21 C22 153.0(3) . . . . ?
C5 C6 C20 O2 -101.6(5) . . . . ?
C5 C21 C22 O3 -13.4(5) . . . . ?
C5 C21 C22 C23 167.8(3) . . . . ?
C6 C1 C2 C3 -55.3(4) . . . . ?
C6 C1 C2 C13 -176.4(4) . . . . ?
C6 C1 C7 C8 124.6(4) . . . . ?
C6 C1 C7 C12 -59.0(4) . . . . ?
C6 C5 C21 C22 -82.2(4) . . . . ?
C7 C1 C2 C3 -179.5(3) . . . . ?
C7 C1 C2 C13 59.4(5) . . . . ?
C7 C1 C6 C5 179.4(3) . . . . ?
C7 C1 C6 C20 -56.9(4) . . . . ?
C7 C8 C9 C10 -1.6(6) . . . . ?
C8 C7 C12 C11 0.0(6) . . . . ?
C8 C9 C10 C11 2.4(7) . . . . ?
C9 C10 C11 C12 -2.0(7) . . . . ?
C10 C11 C12 C7 0.7(7) . . . . ?
C12 C7 C8 Cl1 179.0(3) . . . . ?
C12 C7 C8 C9 0.4(6) . . . . ?
C13 C2 C3 C4 175.1(4) . . . . ?
C13 C2 C3 C14 -59.5(5) . . . . ?
C14 C3 C4 C5 178.5(3) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C15 C14 C19 C18 -1.1(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C18 C19 C14 0.3(6) . . . . ?
C19 C14 C15 C16 0.6(6) . . . . ?
C21 C5 C6 C1 178.8(3) . . . . ?
C21 C5 C6 C20 57.8(4) . . . . ?
C21 C22 C23 C24 -176.5(4) . . . . ?
C21 C22 C23 C28 3.9(6) . . . . ?
C22 C23 C24 C25 -179.9(4) . . . . ?
C22 C23 C28 C27 -179.7(4) . . . . ?
C23 C24 C25 C26 -1.4(8) . . . . ?
C24 C23 C28 C27 0.7(6) . . . . ?
C24 C25 C26 C27 2.6(9) . . . . ?
C25 C26 C27 C28 -2.2(9) . . . . ?
C26 C27 C28 C23 0.5(7) . . . . ?
C28 C23 C24 C25 -0.3(7) . . . . ?

_olex2_date_sample_data_collection 2016-06-28
_olex2_submission_special_instructions 'No special instructions were received'
