# 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. 
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data_cd17151
_database_code_depnum_ccdc_archive 'CCDC 1539942'
_audit_update_record             
;
2017-03-24 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H13 Cl'
_chemical_formula_weight         264.73

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.610(3)
_cell_length_b                   5.5852(7)
_cell_length_c                   23.364(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.224(3)
_cell_angle_gamma                90
_cell_volume                     2582.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1678
_cell_measurement_theta_min      4.667
_cell_measurement_theta_max      40.261

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6488
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13526
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.029
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4560
_reflns_number_gt                3230
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0577P)²+0.4740P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4560
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.29710(4) 0.33374(16) 0.42968(3) 0.0683(3) Uani 1 1 d . . . . .
Cl2 Cl 1.19166(4) 0.35692(15) 0.02604(4) 0.0681(3) Uani 1 1 d . . . . .
C1 C 0.41199(13) 0.7252(5) 0.59391(11) 0.0399(6) Uani 1 1 d . . . . .
C2 C 0.34974(14) 0.8075(5) 0.56147(12) 0.0496(7) Uani 1 1 d . . . . .
H2 H 0.3311 0.9431 0.5738 0.059 Uiso 1 1 calc R U . . .
C3 C 0.31512(14) 0.6875(5) 0.51061(13) 0.0523(7) Uani 1 1 d . . . . .
H3 H 0.2732 0.7426 0.4880 0.063 Uiso 1 1 calc R U . . .
C4 C 0.34293(14) 0.4860(5) 0.49341(12) 0.0476(7) Uani 1 1 d . . . . .
C5 C 0.40598(13) 0.4020(5) 0.52429(11) 0.0426(7) Uani 1 1 d . . . . .
H5 H 0.4244 0.2673 0.5114 0.051 Uiso 1 1 calc R U . . .
C6 C 0.44120(13) 0.5247(4) 0.57526(11) 0.0373(6) Uani 1 1 d . . . . .
C7 C 0.50782(12) 0.4838(4) 0.61821(10) 0.0358(6) Uani 1 1 d . . . . .
C8 C 0.51692(13) 0.6536(4) 0.66288(11) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.45748(13) 0.8191(4) 0.65141(11) 0.0407(6) Uani 1 1 d . . . . .
H9A H 0.4707 0.9833 0.6472 0.049 Uiso 1 1 calc R U . . .
H9B H 0.4358 0.8106 0.6832 0.049 Uiso 1 1 calc R U . . .
C10 C 0.55860(13) 0.3089(5) 0.61948(11) 0.0396(6) Uani 1 1 d . . . . .
C11 C 0.61458(13) 0.3127(5) 0.66722(12) 0.0443(7) Uani 1 1 d . . . . .
H11 H 0.6477 0.1975 0.6691 0.053 Uiso 1 1 calc R U . . .
C12 C 0.62536(13) 0.4814(5) 0.71409(11) 0.0400(6) Uani 1 1 d . . . . .
C13 C 0.57543(13) 0.6586(4) 0.71155(11) 0.0385(6) Uani 1 1 d . . . . .
C14 C 0.58650(14) 0.8301(5) 0.75766(12) 0.0482(7) Uani 1 1 d . . . . .
H14 H 0.5543 0.9480 0.7564 0.058 Uiso 1 1 calc R U . . .
C15 C 0.64380(16) 0.8249(6) 0.80400(12) 0.0543(8) Uani 1 1 d . . . . .
H15 H 0.6503 0.9388 0.8341 0.065 Uiso 1 1 calc R U . . .
C16 C 0.69282(15) 0.6501(6) 0.80666(13) 0.0557(8) Uani 1 1 d . . . . .
H16 H 0.7318 0.6483 0.8385 0.067 Uiso 1 1 calc R U . . .
C17 C 0.68387(14) 0.4820(5) 0.76298(12) 0.0517(7) Uani 1 1 d . . . . .
H17 H 0.7168 0.3658 0.7654 0.062 Uiso 1 1 calc R U . . .
C18 C 0.55193(14) 0.1288(5) 0.57052(12) 0.0498(7) Uani 1 1 d . . . . .
H18A H 0.5925 0.0348 0.5783 0.075 Uiso 1 1 calc R U . . .
H18B H 0.5449 0.2105 0.5331 0.075 Uiso 1 1 calc R U . . .
H18C H 0.5141 0.0259 0.5688 0.075 Uiso 1 1 calc R U . . .
C19 C 1.07790(14) 0.7135(5) 0.14003(11) 0.0444(7) Uani 1 1 d . . . . .
C20 C 1.13890(15) 0.8067(5) 0.13685(13) 0.0552(8) Uani 1 1 d . . . . .
H20 H 1.1567 0.9421 0.1588 0.066 Uiso 1 1 calc R U . . .
C21 C 1.17324(15) 0.6993(5) 0.10120(13) 0.0535(8) Uani 1 1 d . . . . .
H21 H 1.2141 0.7621 0.0985 0.064 Uiso 1 1 calc R U . . .
C22 C 1.14654(14) 0.4977(5) 0.06946(12) 0.0494(7) Uani 1 1 d . . . . .
C23 C 1.08536(13) 0.4023(5) 0.07091(12) 0.0455(7) Uani 1 1 d . . . . .
H23 H 1.0681 0.2668 0.0488 0.055 Uiso 1 1 calc R U . . .
C24 C 1.05016(13) 0.5132(4) 0.10621(11) 0.0400(6) Uani 1 1 d . . . . .
C25 C 0.98462(13) 0.4588(4) 0.11718(10) 0.0381(6) Uani 1 1 d . . . . .
C26 C 0.97394(14) 0.6232(4) 0.15781(11) 0.0416(6) Uani 1 1 d . . . . .
C27 C 1.03222(14) 0.7948(5) 0.17609(12) 0.0471(7) Uani 1 1 d . . . . .
H27A H 1.0175 0.9585 0.1665 0.056 Uiso 1 1 calc R U . . .
H27B H 1.0545 0.7833 0.2185 0.056 Uiso 1 1 calc R U . . .
C28 C 0.93588(13) 0.2794(5) 0.09258(11) 0.0398(6) Uani 1 1 d . . . . .
C29 C 0.87976(14) 0.2729(5) 0.11242(11) 0.0451(7) Uani 1 1 d . . . . .
H29 H 0.8481 0.1533 0.0978 0.054 Uiso 1 1 calc R U . . .
C30 C 0.86694(14) 0.4370(5) 0.15378(11) 0.0436(7) Uani 1 1 d . . . . .
C31 C 0.91490(14) 0.6197(5) 0.17698(11) 0.0423(7) Uani 1 1 d . . . . .
C32 C 0.90142(16) 0.7857(5) 0.21751(12) 0.0533(8) Uani 1 1 d . . . . .
H32 H 0.9328 0.9051 0.2333 0.064 Uiso 1 1 calc R U . . .
C33 C 0.84302(18) 0.7739(6) 0.23390(13) 0.0630(9) Uani 1 1 d . . . . .
H33 H 0.8346 0.8864 0.2603 0.076 Uiso 1 1 calc R U . . .
C34 C 0.79558(17) 0.5938(6) 0.21135(13) 0.0613(9) Uani 1 1 d . . . . .
H34 H 0.7559 0.5868 0.2229 0.074 Uiso 1 1 calc R U . . .
C35 C 0.80731(16) 0.4290(6) 0.17253(13) 0.0555(8) Uani 1 1 d . . . . .
H35 H 0.7756 0.3091 0.1581 0.067 Uiso 1 1 calc R U . . .
C36 C 0.94474(14) 0.1039(5) 0.04711(11) 0.0490(7) Uani 1 1 d . . . . .
H36A H 0.9064 -0.0012 0.0363 0.074 Uiso 1 1 calc R U . . .
H36B H 0.9850 0.0117 0.0634 0.074 Uiso 1 1 calc R U . . .
H36C H 0.9485 0.1884 0.0124 0.074 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 C4 1.746(3) . ?
Cl2 C22 1.743(3) . ?
C1 C2 1.374(3) . ?
C1 C6 1.398(3) . ?
C1 C9 1.502(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.475(3) . ?
C7 C8 1.384(3) . ?
C7 C10 1.426(3) . ?
C8 C13 1.408(3) . ?
C8 C9 1.498(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.363(4) . ?
C10 C18 1.501(4) . ?
C11 C12 1.414(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.410(4) . ?
C12 C13 1.417(3) . ?
C13 C14 1.412(4) . ?
C14 C15 1.361(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.361(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.382(4) . ?
C19 C24 1.397(4) . ?
C19 C27 1.499(4) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(4) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.475(4) . ?
C25 C26 1.382(3) . ?
C25 C28 1.422(3) . ?
C26 C31 1.409(4) . ?
C26 C27 1.502(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.361(4) . ?
C28 C36 1.494(4) . ?
C29 C30 1.409(4) . ?
C29 H29 0.9300 . ?
C30 C35 1.416(4) . ?
C30 C31 1.419(4) . ?
C31 C32 1.408(4) . ?
C32 C33 1.363(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C2 C1 C6 120.9(2) . . ?
C2 C1 C9 129.0(2) . . ?
C6 C1 C9 110.1(2) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 Cl1 118.6(2) . . ?
C5 C4 Cl1 119.1(2) . . ?
C4 C5 C6 118.1(2) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 132.1(2) . . ?
C1 C6 C7 108.2(2) . . ?
C8 C7 C10 120.6(2) . . ?
C8 C7 C6 108.1(2) . . ?
C10 C7 C6 131.2(2) . . ?
C7 C8 C13 121.9(2) . . ?
C7 C8 C9 110.9(2) . . ?
C13 C8 C9 127.2(2) . . ?
C8 C9 C1 102.7(2) . . ?
C8 C9 H9A 111.2 . . ?
C1 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C1 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C11 C10 C7 117.1(2) . . ?
C11 C10 C18 120.7(2) . . ?
C7 C10 C18 122.2(2) . . ?
C10 C11 C12 123.9(2) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C17 C12 C11 122.9(2) . . ?
C17 C12 C13 118.6(2) . . ?
C11 C12 C13 118.5(2) . . ?
C8 C13 C14 123.3(2) . . ?
C8 C13 C12 117.9(2) . . ?
C14 C13 C12 118.8(2) . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.4(3) . . ?
C20 C19 C27 129.8(3) . . ?
C24 C19 C27 109.8(2) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 122.3(3) . . ?
C21 C22 Cl2 119.0(2) . . ?
C23 C22 Cl2 118.7(2) . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C19 119.6(2) . . ?
C23 C24 C25 131.9(2) . . ?
C19 C24 C25 108.5(2) . . ?
C26 C25 C28 121.1(2) . . ?
C26 C25 C24 108.1(2) . . ?
C28 C25 C24 130.8(2) . . ?
C25 C26 C31 121.7(2) . . ?
C25 C26 C27 110.6(2) . . ?
C31 C26 C27 127.7(2) . . ?
C19 C27 C26 103.0(2) . . ?
C19 C27 H27A 111.2 . . ?
C26 C27 H27A 111.2 . . ?
C19 C27 H27B 111.2 . . ?
C26 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
C29 C28 C25 116.9(2) . . ?
C29 C28 C36 120.6(2) . . ?
C25 C28 C36 122.5(2) . . ?
C28 C29 C30 123.8(3) . . ?
C28 C29 H29 118.1 . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C35 122.5(3) . . ?
C29 C30 C31 119.0(3) . . ?
C35 C30 C31 118.5(3) . . ?
C32 C31 C26 123.7(3) . . ?
C32 C31 C30 118.9(3) . . ?
C26 C31 C30 117.4(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C30 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C6 C1 C2 C3 1.4(4) . . . . ?
C9 C1 C2 C3 -177.4(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C2 C3 C4 Cl1 178.6(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
Cl1 C4 C5 C6 -179.31(19) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C9 C1 C6 C5 176.9(2) . . . . ?
C2 C1 C6 C7 179.0(2) . . . . ?
C9 C1 C6 C7 -2.1(3) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C1 C6 C7 C8 2.0(3) . . . . ?
C5 C6 C7 C10 2.9(4) . . . . ?
C1 C6 C7 C10 -178.3(2) . . . . ?
C10 C7 C8 C13 -1.2(4) . . . . ?
C6 C7 C8 C13 178.6(2) . . . . ?
C10 C7 C8 C9 179.1(2) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C1 -0.1(3) . . . . ?
C13 C8 C9 C1 -179.8(2) . . . . ?
C2 C1 C9 C8 -179.7(3) . . . . ?
C6 C1 C9 C8 1.4(3) . . . . ?
C8 C7 C10 C11 2.1(3) . . . . ?
C6 C7 C10 C11 -177.6(2) . . . . ?
C8 C7 C10 C18 -177.2(2) . . . . ?
C6 C7 C10 C18 3.0(4) . . . . ?
C7 C10 C11 C12 -1.4(4) . . . . ?
C18 C10 C11 C12 178.0(2) . . . . ?
C10 C11 C12 C17 -179.8(3) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C7 C8 C13 C14 179.6(2) . . . . ?
C9 C8 C13 C14 -0.8(4) . . . . ?
C7 C8 C13 C12 -0.6(4) . . . . ?
C9 C8 C13 C12 179.0(2) . . . . ?
C17 C12 C13 C8 -179.2(2) . . . . ?
C11 C12 C13 C8 1.3(3) . . . . ?
C17 C12 C13 C14 0.6(4) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C8 C13 C14 C15 179.3(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C12 0.4(4) . . . . ?
C11 C12 C17 C16 178.9(3) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C27 C19 C20 C21 178.7(3) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 1.7(4) . . . . ?
C20 C21 C22 Cl2 -178.1(2) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
Cl2 C22 C23 C24 179.1(2) . . . . ?
C22 C23 C24 C19 -1.3(4) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C20 C19 C24 C23 2.3(4) . . . . ?
C27 C19 C24 C23 -177.7(2) . . . . ?
C20 C19 C24 C25 -178.4(2) . . . . ?
C27 C19 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C26 178.3(3) . . . . ?
C19 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 C28 -3.0(5) . . . . ?
C19 C24 C25 C28 177.9(2) . . . . ?
C28 C25 C26 C31 0.5(4) . . . . ?
C24 C25 C26 C31 179.3(2) . . . . ?
C28 C25 C26 C27 -179.1(2) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C20 C19 C27 C26 178.3(3) . . . . ?
C24 C19 C27 C26 -1.7(3) . . . . ?
C25 C26 C27 C19 1.2(3) . . . . ?
C31 C26 C27 C19 -178.4(2) . . . . ?
C26 C25 C28 C29 -2.1(4) . . . . ?
C24 C25 C28 C29 179.3(2) . . . . ?
C26 C25 C28 C36 177.9(2) . . . . ?
C24 C25 C28 C36 -0.6(4) . . . . ?
C25 C28 C29 C30 2.1(4) . . . . ?
C36 C28 C29 C30 -177.9(2) . . . . ?
C28 C29 C30 C35 178.5(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C25 C26 C31 C32 -178.9(2) . . . . ?
C27 C26 C31 C32 0.6(4) . . . . ?
C25 C26 C31 C30 1.2(4) . . . . ?
C27 C26 C31 C30 -179.3(2) . . . . ?
C29 C30 C31 C32 178.9(2) . . . . ?
C35 C30 C31 C32 -0.1(4) . . . . ?
C29 C30 C31 C26 -1.2(4) . . . . ?
C35 C30 C31 C26 179.8(2) . . . . ?
C26 C31 C32 C33 179.4(3) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C30 -0.6(5) . . . . ?
C29 C30 C35 C34 -178.2(3) . . . . ?
C31 C30 C35 C34 0.8(4) . . . . ?

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.042

_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_cd17382
_database_code_depnum_ccdc_archive 'CCDC 1559789'
_audit_update_record             
;
2017-07-03 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16'
_chemical_formula_weight         244.32

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   10.220(7)
_cell_length_b                   14.584(10)
_cell_length_c                   17.645(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2630(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2214
_cell_measurement_theta_min      5.363
_cell_measurement_theta_max      45.019

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5713
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12948
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             2314
_reflns_number_gt                1496
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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)+(0.0760P)²+0.7947P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2314
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
C1 C 0.8804(3) 0.2156(2) 0.41396(15) 0.0431(7) Uani 1 1 d . . . . .
C2 C 1.0133(3) 0.2383(2) 0.42246(18) 0.0579(9) Uani 1 1 d . . . . .
H2 H 1.0689 0.1976 0.4471 0.069 Uiso 1 1 calc R U . . .
C3 C 1.0611(3) 0.3170(3) 0.39585(19) 0.0640(10) Uani 1 1 d . . . . .
H3 H 1.1495 0.3304 0.4015 0.077 Uiso 1 1 calc R U . . .
C4 C 0.9794(3) 0.3786(2) 0.35991(18) 0.0581(9) Uani 1 1 d . . . . .
H4 H 1.0131 0.4335 0.3415 0.070 Uiso 1 1 calc R U . . .
C5 C 0.8510(3) 0.3598(2) 0.35129(16) 0.0482(8) Uani 1 1 d . . . . .
H5 H 0.7971 0.4023 0.3275 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7976(3) 0.27755(19) 0.37742(14) 0.0375(7) Uani 1 1 d . . . . .
C7 C 0.6631(3) 0.25433(19) 0.36608(14) 0.0381(7) Uani 1 1 d . . . . .
C8 C 0.6188(3) 0.17086(18) 0.38816(14) 0.0365(6) Uani 1 1 d . . . . .
C9 C 0.7025(3) 0.11121(19) 0.42664(15) 0.0466(8) Uani 1 1 d . . . . .
H9 H 0.6706 0.0552 0.4437 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8289(3) 0.1334(2) 0.43952(16) 0.0483(8) Uani 1 1 d . . . . .
H10 H 0.8823 0.0928 0.4660 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4865(3) 0.13647(17) 0.36973(15) 0.0366(6) Uani 1 1 d . . . . .
C12 C 0.4416(3) 0.1373(2) 0.29634(16) 0.0463(8) Uani 1 1 d . . . . .
H12 H 0.4937 0.1624 0.2585 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3227(3) 0.1022(2) 0.27794(18) 0.0558(9) Uani 1 1 d . . . . .
H13 H 0.2944 0.1027 0.2279 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2450(3) 0.0662(2) 0.3333(2) 0.0605(9) Uani 1 1 d . . . . .
H14 H 0.1629 0.0429 0.3213 0.073 Uiso 1 1 calc R U . . .
C15 C 0.2886(3) 0.0648(2) 0.40586(19) 0.0556(9) Uani 1 1 d . . . . .
H15 H 0.2362 0.0395 0.4435 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4074(3) 0.0995(2) 0.42453(16) 0.0463(8) Uani 1 1 d . . . . .
H16 H 0.4354 0.0982 0.4747 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5776(3) 0.3224(2) 0.32963(17) 0.0453(7) Uani 1 1 d . . . . .
H17 H 0.5878 0.3274 0.2746 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5501(3) 0.4108(2) 0.3694(2) 0.0646(10) Uani 1 1 d . . . . .
H18A H 0.5848 0.4187 0.4201 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5473 0.4663 0.3391 0.077 Uiso 1 1 calc R U . . .
C19 C 0.4437(3) 0.3423(2) 0.3584(2) 0.0569(9) Uani 1 1 d . . . . .
H19A H 0.4137 0.3087 0.4026 0.068 Uiso 1 1 calc R U . . .
H19B H 0.3762 0.3563 0.3215 0.068 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
C1 C10 1.384(4) . ?
C1 C6 1.396(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.333(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.349(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.430(4) . ?
C7 C8 1.356(4) . ?
C7 C17 1.470(4) . ?
C8 C9 1.396(4) . ?
C8 C11 1.479(4) . ?
C9 C10 1.352(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.371(4) . ?
C11 C12 1.374(4) . ?
C12 C13 1.358(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C19 1.489(4) . ?
C17 C18 1.495(4) . ?
C17 H17 0.9800 . ?
C18 C19 1.489(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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
C10 C1 C6 118.8(3) . . ?
C10 C1 C2 122.4(3) . . ?
C6 C1 C2 118.8(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.2(3) . . ?
C1 C6 C7 119.6(3) . . ?
C5 C6 C7 122.2(3) . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 C17 122.2(3) . . ?
C6 C7 C17 118.2(2) . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 C11 123.1(2) . . ?
C9 C8 C11 117.1(2) . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C1 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C1 C10 H10 119.5 . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C8 121.2(2) . . ?
C12 C11 C8 120.7(2) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C7 C17 C19 121.9(3) . . ?
C7 C17 C18 119.3(3) . . ?
C19 C17 C18 59.9(2) . . ?
C7 C17 H17 114.9 . . ?
C19 C17 H17 114.9 . . ?
C18 C17 H17 114.9 . . ?
C19 C18 C17 59.9(2) . . ?
C19 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
C19 C18 H18B 117.8 . . ?
C17 C18 H18B 117.8 . . ?
H18A C18 H18B 114.9 . . ?
C17 C19 C18 60.2(2) . . ?
C17 C19 H19A 117.7 . . ?
C18 C19 H19A 117.7 . . ?
C17 C19 H19B 117.7 . . ?
C18 C19 H19B 117.7 . . ?
H19A C19 H19B 114.9 . . ?

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 178.5(3) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C10 C1 C6 C5 -179.4(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C10 C1 C6 C7 -1.1(4) . . . . ?
C2 C1 C6 C7 178.0(2) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C1 C6 C7 C8 -2.7(4) . . . . ?
C5 C6 C7 C8 175.5(2) . . . . ?
C1 C6 C7 C17 178.0(2) . . . . ?
C5 C6 C7 C17 -3.7(4) . . . . ?
C6 C7 C8 C9 4.7(4) . . . . ?
C17 C7 C8 C9 -176.1(2) . . . . ?
C6 C7 C8 C11 -171.7(2) . . . . ?
C17 C7 C8 C11 7.5(4) . . . . ?
C7 C8 C9 C10 -2.9(4) . . . . ?
C11 C8 C9 C10 173.7(2) . . . . ?
C8 C9 C10 C1 -0.9(4) . . . . ?
C6 C1 C10 C9 2.9(4) . . . . ?
C2 C1 C10 C9 -176.1(3) . . . . ?
C7 C8 C11 C16 -131.0(3) . . . . ?
C9 C8 C11 C16 52.6(4) . . . . ?
C7 C8 C11 C12 51.8(4) . . . . ?
C9 C8 C11 C12 -124.7(3) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
C8 C11 C12 C13 177.0(3) . . . . ?
C11 C12 C13 C14 0.8(5) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C12 C11 C16 C15 0.2(4) . . . . ?
C8 C11 C16 C15 -177.2(3) . . . . ?
C8 C7 C17 C19 44.5(4) . . . . ?
C6 C7 C17 C19 -136.2(3) . . . . ?
C8 C7 C17 C18 115.4(3) . . . . ?
C6 C7 C17 C18 -65.4(3) . . . . ?
C7 C17 C18 C19 -112.1(3) . . . . ?
C7 C17 C19 C18 107.7(3) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



