# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo_d8v19804_0m
_database_code_depnum_ccdc_archive 'CCDC 1949824'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2019-08-28 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Cl'
_chemical_formula_weight         430.94

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1573(13)
_cell_length_b                   12.3663(13)
_cell_length_c                   15.5243(14)
_cell_angle_alpha                90
_cell_angle_beta                 107.422(3)
_cell_angle_gamma                90
_cell_volume                     2226.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    192(2)
_cell_measurement_reflns_used    9097
_cell_measurement_theta_min      4.815
_cell_measurement_theta_max      54.947

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.188
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      192(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37793
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4355
_reflns_number_gt                3833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+0.9298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0064(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4355
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.34208(3) 0.78150(3) 0.48526(2) 0.03943(13) Uani 1 1 d . . . . .
C1 C 0.31961(11) 0.67488(10) 0.32882(8) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.38228(11) 0.74829(10) 0.38975(8) 0.0256(3) Uani 1 1 d . . . . .
C3 C 0.48045(11) 0.80103(10) 0.37673(8) 0.0255(3) Uani 1 1 d . . . . .
C4 C 0.54991(12) 0.87429(11) 0.44012(9) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.5304 0.8911 0.4934 0.040 Uiso 1 1 calc R U . . .
C5 C 0.64471(13) 0.92124(13) 0.42574(10) 0.0414(4) Uani 1 1 d . . . . .
H5 H 0.6906 0.9699 0.4692 0.050 Uiso 1 1 calc R U . . .
C6 C 0.67456(13) 0.89801(13) 0.34714(10) 0.0398(4) Uani 1 1 d . . . . .
H6 H 0.7410 0.9304 0.3380 0.048 Uiso 1 1 calc R U . . .
C7 C 0.60864(11) 0.82911(11) 0.28374(9) 0.0315(3) Uani 1 1 d . . . . .
H7 H 0.6292 0.8151 0.2304 0.038 Uiso 1 1 calc R U . . .
C8 C 0.50971(11) 0.77803(10) 0.29616(9) 0.0252(3) Uani 1 1 d . . . . .
C9 C 0.44033(11) 0.70544(10) 0.23044(8) 0.0252(3) Uani 1 1 d . . . . .
C10 C 0.34874(11) 0.65517(10) 0.24813(8) 0.0254(3) Uani 1 1 d . . . . .
C11 C 0.26459(12) 0.57563(11) 0.18983(9) 0.0316(3) Uani 1 1 d . . . . .
H11A H 0.3042 0.5235 0.1608 0.038 Uiso 1 1 calc R U . . .
H11B H 0.2033 0.6132 0.1426 0.038 Uiso 1 1 calc R U . . .
C12 C 0.21547(13) 0.51930(11) 0.25809(9) 0.0327(3) Uani 1 1 d . . . . .
H12A H 0.2649 0.4577 0.2869 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1367 0.4921 0.2282 0.039 Uiso 1 1 calc R U . . .
C13 C 0.21354(11) 0.60796(10) 0.32982(8) 0.0254(3) Uani 1 1 d . . . . .
C14 C 0.22724(11) 0.55601(10) 0.42235(9) 0.0271(3) Uani 1 1 d . . . . .
C15 C 0.14775(12) 0.56854(11) 0.46991(9) 0.0313(3) Uani 1 1 d . . . . .
H15 H 0.0807 0.6112 0.4450 0.038 Uiso 1 1 calc R U . . .
C16 C 0.16496(14) 0.51950(13) 0.55356(10) 0.0408(4) Uani 1 1 d . . . . .
H16 H 0.1095 0.5287 0.5850 0.049 Uiso 1 1 calc R U . . .
C17 C 0.26189(15) 0.45769(13) 0.59114(10) 0.0462(4) Uani 1 1 d . . . . .
H17 H 0.2730 0.4237 0.6480 0.055 Uiso 1 1 calc R U . . .
C18 C 0.34244(15) 0.44560(13) 0.54558(11) 0.0462(4) Uani 1 1 d . . . . .
H18 H 0.4099 0.4040 0.5715 0.055 Uiso 1 1 calc R U . . .
C19 C 0.32541(13) 0.49396(12) 0.46203(10) 0.0376(3) Uani 1 1 d . . . . .
H19 H 0.3815 0.4847 0.4312 0.045 Uiso 1 1 calc R U . . .
C20 C 0.10255(11) 0.67497(11) 0.29259(8) 0.0263(3) Uani 1 1 d . . . . .
C21 C 0.10436(12) 0.78451(11) 0.27310(9) 0.0314(3) Uani 1 1 d . . . . .
H21 H 0.1762 0.8211 0.2869 0.038 Uiso 1 1 calc R U . . .
C22 C 0.00315(13) 0.84172(13) 0.23378(10) 0.0402(4) Uani 1 1 d . . . . .
H22 H 0.0066 0.9165 0.2207 0.048 Uiso 1 1 calc R U . . .
C23 C -0.10218(13) 0.79006(14) 0.21379(10) 0.0436(4) Uani 1 1 d . . . . .
H23 H -0.1714 0.8288 0.1870 0.052 Uiso 1 1 calc R U . . .
C24 C -0.10570(13) 0.68125(15) 0.23323(10) 0.0439(4) Uani 1 1 d . . . . .
H24 H -0.1779 0.6453 0.2202 0.053 Uiso 1 1 calc R U . . .
C25 C -0.00476(12) 0.62423(12) 0.27156(9) 0.0359(3) Uani 1 1 d . . . . .
H25 H -0.0087 0.5493 0.2837 0.043 Uiso 1 1 calc R U . . .
C26 C 0.46567(11) 0.68740(10) 0.14310(8) 0.0262(3) Uani 1 1 d . . . . .
C27 C 0.55466(13) 0.62049(14) 0.13779(10) 0.0412(4) Uani 1 1 d . . . . .
H27 H 0.5988 0.5827 0.1900 0.049 Uiso 1 1 calc R U . . .
C28 C 0.58002(15) 0.60814(15) 0.05714(11) 0.0502(4) Uani 1 1 d . . . . .
H28 H 0.6419 0.5627 0.0545 0.060 Uiso 1 1 calc R U . . .
C29 C 0.51589(14) 0.66141(13) -0.01923(10) 0.0416(4) Uani 1 1 d . . . . .
H29 H 0.5334 0.6528 -0.0745 0.050 Uiso 1 1 calc R U . . .
C30 C 0.42674(14) 0.72680(13) -0.01519(10) 0.0406(4) Uani 1 1 d . . . . .
H30 H 0.3819 0.7631 -0.0680 0.049 Uiso 1 1 calc R U . . .
C31 C 0.40148(13) 0.74045(12) 0.06554(10) 0.0366(3) Uani 1 1 d . . . . .
H31 H 0.3398 0.7865 0.0678 0.044 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
Cl1 C2 1.7437(13) . ?
C1 C2 1.3666(18) . ?
C1 C10 1.4210(17) . ?
C1 C13 1.5362(17) . ?
C2 C3 1.4265(18) . ?
C3 C4 1.4160(19) . ?
C3 C8 1.4276(18) . ?
C4 C5 1.367(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4218(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.4293(18) . ?
C9 C10 1.3729(18) . ?
C9 C26 1.4944(17) . ?
C10 C11 1.5096(18) . ?
C11 C12 1.5309(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.5678(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5363(17) . ?
C13 C20 1.5409(18) . ?
C14 C15 1.3894(19) . ?
C14 C19 1.3974(19) . ?
C15 C16 1.391(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.3896(19) . ?
C20 C25 1.3955(19) . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3840(19) . ?
C26 C31 1.3880(19) . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(2) . ?
C30 H30 0.9500 . ?
C31 H31 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
C2 C1 C10 119.31(12) . . ?
C2 C1 C13 130.28(11) . . ?
C10 C1 C13 110.37(11) . . ?
C1 C2 C3 121.49(11) . . ?
C1 C2 Cl1 120.33(10) . . ?
C3 C2 Cl1 118.18(10) . . ?
C4 C3 C2 122.97(12) . . ?
C4 C3 C8 118.89(12) . . ?
C2 C3 C8 118.13(11) . . ?
C5 C4 C3 120.97(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.36(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.38(13) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 121.15(13) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 118.23(12) . . ?
C7 C8 C9 121.64(12) . . ?
C3 C8 C9 120.13(11) . . ?
C10 C9 C8 118.82(11) . . ?
C10 C9 C26 120.92(11) . . ?
C8 C9 C26 120.24(11) . . ?
C9 C10 C1 121.99(12) . . ?
C9 C10 C11 128.29(12) . . ?
C1 C10 C11 109.71(11) . . ?
C10 C11 C12 102.49(11) . . ?
C10 C11 H11A 111.3 . . ?
C12 C11 H11A 111.3 . . ?
C10 C11 H11B 111.3 . . ?
C12 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C11 C12 C13 105.39(11) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C1 C13 C14 112.23(10) . . ?
C1 C13 C20 110.48(10) . . ?
C14 C13 C20 114.40(10) . . ?
C1 C13 C12 100.28(10) . . ?
C14 C13 C12 110.56(11) . . ?
C20 C13 C12 107.89(11) . . ?
C15 C14 C19 117.71(12) . . ?
C15 C14 C13 123.53(12) . . ?
C19 C14 C13 118.75(12) . . ?
C14 C15 C16 120.89(14) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.47(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 119.47(14) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.24(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.19(14) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 117.52(13) . . ?
C21 C20 C13 122.46(12) . . ?
C25 C20 C13 119.89(12) . . ?
C20 C21 C22 121.43(13) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 120.13(14) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.24(14) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.52(15) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 121.16(14) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C27 C26 C31 118.52(12) . . ?
C27 C26 C9 121.36(12) . . ?
C31 C26 C9 120.09(12) . . ?
C26 C27 C28 120.63(14) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.27(15) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.70(13) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.39(14) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 120.48(14) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?

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
C10 C1 C2 C3 -3.68(19) . . . . ?
C13 C1 C2 C3 178.92(12) . . . . ?
C10 C1 C2 Cl1 175.27(9) . . . . ?
C13 C1 C2 Cl1 -2.14(19) . . . . ?
C1 C2 C3 C4 -177.48(13) . . . . ?
Cl1 C2 C3 C4 3.55(18) . . . . ?
C1 C2 C3 C8 2.19(19) . . . . ?
Cl1 C2 C3 C8 -176.77(9) . . . . ?
C2 C3 C4 C5 178.59(14) . . . . ?
C8 C3 C4 C5 -1.1(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C5 C6 C7 C8 -1.0(2) . . . . ?
C6 C7 C8 C3 0.3(2) . . . . ?
C6 C7 C8 C9 -179.75(13) . . . . ?
C4 C3 C8 C7 0.73(18) . . . . ?
C2 C3 C8 C7 -178.96(12) . . . . ?
C4 C3 C8 C9 -179.22(12) . . . . ?
C2 C3 C8 C9 1.09(18) . . . . ?
C7 C8 C9 C10 177.27(12) . . . . ?
C3 C8 C9 C10 -2.78(18) . . . . ?
C7 C8 C9 C26 -4.40(18) . . . . ?
C3 C8 C9 C26 175.55(11) . . . . ?
C8 C9 C10 C1 1.32(19) . . . . ?
C26 C9 C10 C1 -177.00(12) . . . . ?
C8 C9 C10 C11 -179.63(12) . . . . ?
C26 C9 C10 C11 2.1(2) . . . . ?
C2 C1 C10 C9 1.91(19) . . . . ?
C13 C1 C10 C9 179.79(11) . . . . ?
C2 C1 C10 C11 -177.31(12) . . . . ?
C13 C1 C10 C11 0.58(15) . . . . ?
C9 C10 C11 C12 159.63(13) . . . . ?
C1 C10 C11 C12 -21.22(14) . . . . ?
C10 C11 C12 C13 33.25(14) . . . . ?
C2 C1 C13 C14 -45.40(18) . . . . ?
C10 C1 C13 C14 137.02(11) . . . . ?
C2 C1 C13 C20 83.59(16) . . . . ?
C10 C1 C13 C20 -93.99(12) . . . . ?
C2 C1 C13 C12 -162.76(13) . . . . ?
C10 C1 C13 C12 19.65(13) . . . . ?
C11 C12 C13 C1 -32.28(13) . . . . ?
C11 C12 C13 C14 -150.88(11) . . . . ?
C11 C12 C13 C20 83.33(12) . . . . ?
C1 C13 C14 C15 126.21(13) . . . . ?
C20 C13 C14 C15 -0.70(18) . . . . ?
C12 C13 C14 C15 -122.74(14) . . . . ?
C1 C13 C14 C19 -52.82(16) . . . . ?
C20 C13 C14 C19 -179.73(12) . . . . ?
C12 C13 C14 C19 58.23(15) . . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
C13 C14 C15 C16 -179.95(12) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 -0.9(2) . . . . ?
C17 C18 C19 C14 0.3(2) . . . . ?
C15 C14 C19 C18 0.6(2) . . . . ?
C13 C14 C19 C18 179.73(13) . . . . ?
C1 C13 C20 C21 -7.74(16) . . . . ?
C14 C13 C20 C21 120.07(13) . . . . ?
C12 C13 C20 C21 -116.44(13) . . . . ?
C1 C13 C20 C25 167.95(11) . . . . ?
C14 C13 C20 C25 -64.24(15) . . . . ?
C12 C13 C20 C25 59.24(15) . . . . ?
C25 C20 C21 C22 -0.2(2) . . . . ?
C13 C20 C21 C22 175.56(12) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 0.0(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C20 0.8(2) . . . . ?
C21 C20 C25 C24 -0.4(2) . . . . ?
C13 C20 C25 C24 -176.31(13) . . . . ?
C10 C9 C26 C27 -103.35(16) . . . . ?
C8 C9 C26 C27 78.36(17) . . . . ?
C10 C9 C26 C31 78.42(17) . . . . ?
C8 C9 C26 C31 -99.87(15) . . . . ?
C31 C26 C27 C28 0.9(2) . . . . ?
C9 C26 C27 C28 -177.32(15) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C29 C30 C31 C26 -0.5(2) . . . . ?
C27 C26 C31 C30 -0.3(2) . . . . ?
C9 C26 C31 C30 177.98(13) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.034

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_d8v20002
_database_code_depnum_ccdc_archive 'CCDC 1975359'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2020-01-04 deposited with the CCDC.	2020-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 Cl'
_chemical_formula_weight         368.88

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.7442(6)
_cell_length_b                   12.3960(3)
_cell_length_c                   7.5295(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1936.17(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8640
_cell_measurement_theta_min      5.121
_cell_measurement_theta_max      54.360

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17403
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         25.976
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3732
_reflns_number_gt                3360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.977

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.0996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1369 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3732
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.77406(3) 0.32091(5) 0.18731(9) 0.0521(2) Uani 1 1 d . . . . .
C1 C 0.71697(10) 0.35940(18) 0.3447(3) 0.0394(5) Uani 1 1 d . . . . .
C2 C 0.65069(11) 0.33520(16) 0.3096(4) 0.0423(5) Uani 1 1 d . . . . .
C3 C 0.63058(13) 0.28217(19) 0.1535(4) 0.0542(7) Uani 1 1 d . . . . .
H3 H 0.6608 0.2654 0.0665 0.065 Uiso 1 1 calc R U . . .
C4 C 0.56722(14) 0.2551(2) 0.1282(4) 0.0667(8) Uani 1 1 d . . . . .
H4 H 0.5549 0.2181 0.0263 0.080 Uiso 1 1 calc R U . . .
C5 C 0.52133(15) 0.2829(3) 0.2549(5) 0.0706(9) Uani 1 1 d . . . . .
H5 H 0.4783 0.2648 0.2362 0.085 Uiso 1 1 calc R U . . .
C6 C 0.53836(13) 0.3357(2) 0.4048(5) 0.0596(7) Uani 1 1 d . . . . .
H6 H 0.5067 0.3541 0.4870 0.072 Uiso 1 1 calc R U . . .
C7 C 0.60391(11) 0.36394(18) 0.4397(4) 0.0454(6) Uani 1 1 d . . . . .
C8 C 0.62272(12) 0.41699(19) 0.5994(4) 0.0468(6) Uani 1 1 d . . . . .
C9 C 0.68731(12) 0.43865(17) 0.6243(3) 0.0431(5) Uani 1 1 d . . . . .
C10 C 0.71799(13) 0.4944(2) 0.7800(4) 0.0559(7) Uani 1 1 d . . . . .
H10A H 0.7237 0.4454 0.8792 0.067 Uiso 1 1 calc R U . . .
H10B H 0.6926 0.5559 0.8184 0.067 Uiso 1 1 calc R U . . .
C11 C 0.78250(12) 0.5298(2) 0.7038(4) 0.0551(6) Uani 1 1 d . . . . .
H11A H 0.8146 0.5353 0.7972 0.066 Uiso 1 1 calc R U . . .
H11B H 0.7785 0.5994 0.6460 0.066 Uiso 1 1 calc R U . . .
C12 C 0.80208(11) 0.44126(18) 0.5667(3) 0.0417(5) Uani 1 1 d . . . . .
C13 C 0.73482(10) 0.40949(17) 0.4987(3) 0.0382(5) Uani 1 1 d . . . . .
C14 C 0.57368(15) 0.4476(3) 0.7370(4) 0.0722(9) Uani 1 1 d . . . . .
H14A H 0.5426 0.4956 0.6855 0.108 Uiso 1 1 calc R U . . .
H14B H 0.5948 0.4829 0.8344 0.108 Uiso 1 1 calc R U . . .
H14C H 0.5523 0.3838 0.7792 0.108 Uiso 1 1 calc R U . . .
C15 C 0.84580(11) 0.48987(18) 0.4230(3) 0.0435(5) Uani 1 1 d . . . . .
C16 C 0.82221(13) 0.57422(19) 0.3192(4) 0.0550(7) Uani 1 1 d . . . . .
H16 H 0.7804 0.5989 0.3373 0.066 Uiso 1 1 calc R U . . .
C17 C 0.85981(16) 0.6216(2) 0.1903(5) 0.0685(8) Uani 1 1 d . . . . .
H17 H 0.8432 0.6781 0.1232 0.082 Uiso 1 1 calc R U . . .
C18 C 0.92153(17) 0.5863(3) 0.1596(4) 0.0742(9) Uani 1 1 d . . . . .
H18 H 0.9468 0.6183 0.0722 0.089 Uiso 1 1 calc R U . . .
C19 C 0.94543(15) 0.5030(2) 0.2602(4) 0.0697(8) Uani 1 1 d . . . . .
H19 H 0.9872 0.4783 0.2404 0.084 Uiso 1 1 calc R U . . .
C20 C 0.90796(12) 0.4553(2) 0.3910(4) 0.0554(7) Uani 1 1 d . . . . .
H20 H 0.9250 0.3991 0.4582 0.066 Uiso 1 1 calc R U . . .
C21 C 0.83372(10) 0.34501(18) 0.6610(3) 0.0454(6) Uani 1 1 d . . . . .
C22 C 0.88079(16) 0.3632(3) 0.7876(5) 0.0784(10) Uani 1 1 d . . . . .
H22 H 0.8921 0.4337 0.8163 0.094 Uiso 1 1 calc R U . . .
C23 C 0.91124(17) 0.2786(4) 0.8723(6) 0.1001(14) Uani 1 1 d . . . . .
H23 H 0.9424 0.2928 0.9579 0.120 Uiso 1 1 calc R U . . .
C24 C 0.89606(16) 0.1736(3) 0.8315(6) 0.0856(12) Uani 1 1 d . . . . .
H24 H 0.9171 0.1168 0.8877 0.103 Uiso 1 1 calc R U . . .
C25 C 0.84968(14) 0.1539(2) 0.7073(5) 0.0729(9) Uani 1 1 d . . . . .
H25 H 0.8388 0.0833 0.6787 0.087 Uiso 1 1 calc R U . . .
C26 C 0.81873(13) 0.2391(2) 0.6236(4) 0.0574(7) Uani 1 1 d . . . . .
H26 H 0.7870 0.2243 0.5398 0.069 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
Cl1 C1 1.742(2) . ?
C1 C13 1.367(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.410(4) . ?
C2 C7 1.424(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.352(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.425(4) . ?
C8 C9 1.379(3) . ?
C8 C14 1.501(4) . ?
C9 C13 1.413(3) . ?
C9 C10 1.502(4) . ?
C10 C11 1.521(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.560(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C21 1.536(3) . ?
C12 C13 1.538(3) . ?
C12 C15 1.535(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.380(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C26 H26 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
C13 C1 C2 120.8(2) . . ?
C13 C1 Cl1 121.16(17) . . ?
C2 C1 Cl1 118.04(18) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 122.4(2) . . ?
C7 C2 C1 118.4(2) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C2 120.6(2) . . ?
C8 C7 C6 121.9(3) . . ?
C2 C7 C6 117.5(2) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C14 121.0(2) . . ?
C7 C8 C14 120.9(2) . . ?
C8 C9 C13 122.5(2) . . ?
C8 C9 C10 127.4(2) . . ?
C13 C9 C10 110.2(2) . . ?
C9 C10 C11 102.2(2) . . ?
C9 C10 H10A 111.3 . . ?
C11 C10 H10A 111.3 . . ?
C9 C10 H10B 111.3 . . ?
C11 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C10 C11 C12 106.04(19) . . ?
C10 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
C10 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
C21 C12 C13 110.05(17) . . ?
C21 C12 C15 112.23(19) . . ?
C13 C12 C15 113.70(18) . . ?
C21 C12 C11 110.6(2) . . ?
C13 C12 C11 99.45(19) . . ?
C15 C12 C11 110.13(18) . . ?
C1 C13 C9 119.7(2) . . ?
C1 C13 C12 130.2(2) . . ?
C9 C13 C12 110.1(2) . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 117.6(2) . . ?
C20 C15 C12 123.6(2) . . ?
C16 C15 C12 118.8(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 121.0(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C21 C22 117.1(3) . . ?
C26 C21 C12 123.3(2) . . ?
C22 C21 C12 119.6(2) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 121.8(3) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?

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
C13 C1 C2 C3 -179.0(2) . . . . ?
Cl1 C1 C2 C3 -0.2(3) . . . . ?
C13 C1 C2 C7 -0.4(3) . . . . ?
Cl1 C1 C2 C7 178.42(16) . . . . ?
C7 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 176.5(2) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C3 C2 C7 C8 179.6(2) . . . . ?
C1 C2 C7 C8 1.0(3) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C1 C2 C7 C6 -177.9(2) . . . . ?
C5 C6 C7 C8 -178.2(2) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C2 C7 C8 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 178.3(2) . . . . ?
C2 C7 C8 C14 180.0(2) . . . . ?
C6 C7 C8 C14 -1.3(4) . . . . ?
C7 C8 C9 C13 -0.5(3) . . . . ?
C14 C8 C9 C13 179.0(2) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C14 C8 C9 C10 -1.2(4) . . . . ?
C8 C9 C10 C11 -160.4(2) . . . . ?
C13 C9 C10 C11 19.4(3) . . . . ?
C9 C10 C11 C12 -33.0(3) . . . . ?
C10 C11 C12 C21 -82.4(2) . . . . ?
C10 C11 C12 C13 33.3(2) . . . . ?
C10 C11 C12 C15 153.0(2) . . . . ?
C2 C1 C13 C9 -0.6(3) . . . . ?
Cl1 C1 C13 C9 -179.36(17) . . . . ?
C2 C1 C13 C12 178.6(2) . . . . ?
Cl1 C1 C13 C12 -0.2(3) . . . . ?
C8 C9 C13 C1 1.1(3) . . . . ?
C10 C9 C13 C1 -178.8(2) . . . . ?
C8 C9 C13 C12 -178.3(2) . . . . ?
C10 C9 C13 C12 1.9(3) . . . . ?
C21 C12 C13 C1 -84.7(3) . . . . ?
C15 C12 C13 C1 42.1(3) . . . . ?
C11 C12 C13 C1 159.1(2) . . . . ?
C21 C12 C13 C9 94.5(2) . . . . ?
C15 C12 C13 C9 -138.62(19) . . . . ?
C11 C12 C13 C9 -21.6(2) . . . . ?
C21 C12 C15 C20 -4.0(3) . . . . ?
C13 C12 C15 C20 -129.8(2) . . . . ?
C11 C12 C15 C20 119.6(3) . . . . ?
C21 C12 C15 C16 176.5(2) . . . . ?
C13 C12 C15 C16 50.8(3) . . . . ?
C11 C12 C15 C16 -59.8(3) . . . . ?
C20 C15 C16 C17 -0.4(4) . . . . ?
C12 C15 C16 C17 179.1(2) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
C12 C15 C20 C19 -179.4(2) . . . . ?
C18 C19 C20 C15 0.2(5) . . . . ?
C13 C12 C21 C26 26.1(3) . . . . ?
C15 C12 C21 C26 -101.6(3) . . . . ?
C11 C12 C21 C26 135.0(3) . . . . ?
C13 C12 C21 C22 -155.4(3) . . . . ?
C15 C12 C21 C22 76.9(3) . . . . ?
C11 C12 C21 C22 -46.5(3) . . . . ?
C26 C21 C22 C23 0.0(5) . . . . ?
C12 C21 C22 C23 -178.6(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
C12 C21 C26 C25 177.9(3) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?

_refine_diff_density_max         0.134
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.025

_shelxl_version_number           2013-4



