# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_cd214672
_database_code_depnum_ccdc_archive 'CCDC 1042990'
_audit_update_record             
;
2015-01-12 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
"(1S, 2S)-[1,1':3',1''-Terphenyl]-2'-yl 2-(4-bromophenyl)cyclobutanecarboxylate"
_chemical_name_common            ?
_chemical_melting_point          375-378
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Br O2'
_chemical_formula_weight         483.38

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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'

_cell_length_a                   9.845(2)
_cell_length_b                   10.370(2)
_cell_length_c                   12.763(3)
_cell_angle_alpha                89.509(5)
_cell_angle_beta                 70.585(5)
_cell_angle_gamma                71.497(5)
_cell_volume                     1158.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2241
_cell_measurement_theta_min      5.087
_cell_measurement_theta_max      48.895

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    1.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5938
_exptl_absorpt_correction_T_max  0.7457
_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            7085
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4555
_reflns_number_gt                3321
_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)+(0.0724P)²+0.2466P] 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         4555
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.32518(4) 1.29323(4) 1.36550(3) 0.07443(18) Uani 1 1 d . . . . .
O1 O 1.0551(3) 0.8116(3) 0.89021(19) 0.0721(7) Uani 1 1 d . . . . .
O2 O 0.9558(2) 0.84879(18) 0.75403(16) 0.0457(5) Uani 1 1 d . . . . .
C1 C 0.9545(4) 0.8163(3) 0.8556(3) 0.0515(7) Uani 1 1 d . . . . .
C2 C 0.8106(4) 0.7859(4) 0.9148(3) 0.0612(8) Uani 1 1 d . . . . .
H2 H 0.7255 0.8459 0.8950 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8208(5) 0.6346(4) 0.9010(3) 0.0823(12) Uani 1 1 d . . . . .
H3A H 0.7831 0.6139 0.8442 0.099 Uiso 1 1 calc R U . . .
H3B H 0.9206 0.5693 0.8920 0.099 Uiso 1 1 calc R U . . .
C4 C 0.7068(6) 0.6586(4) 1.0189(3) 0.0923(14) Uani 1 1 d . . . . .
H4A H 0.7284 0.5831 1.0630 0.111 Uiso 1 1 calc R U . . .
H4B H 0.6011 0.6880 1.0231 0.111 Uiso 1 1 calc R U . . .
C5 C 0.7615(4) 0.7769(3) 1.0413(3) 0.0616(8) Uani 1 1 d . . . . .
H5 H 0.8516 0.7411 1.0634 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6500(4) 0.9042(3) 1.1171(3) 0.0553(8) Uani 1 1 d . . . . .
C7 C 0.6962(4) 1.0143(4) 1.1267(3) 0.0635(9) Uani 1 1 d . . . . .
H7 H 0.7945 1.0102 1.0831 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6021(4) 1.1301(3) 1.1984(3) 0.0602(8) Uani 1 1 d . . . . .
H8 H 0.6362 1.2029 1.2041 0.072 Uiso 1 1 calc R U . . .
C9 C 0.4559(3) 1.1360(3) 1.2618(2) 0.0507(7) Uani 1 1 d . . . . .
C10 C 0.4040(3) 1.0306(3) 1.2542(3) 0.0537(7) Uani 1 1 d . . . . .
H10 H 0.3052 1.0359 1.2978 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4998(4) 0.9164(3) 1.1813(3) 0.0568(8) Uani 1 1 d . . . . .
H11 H 0.4637 0.8454 1.1744 0.068 Uiso 1 1 calc R U . . .
C12 C 1.0882(3) 0.8654(3) 0.6791(2) 0.0411(6) Uani 1 1 d . . . . .
C13 C 1.2138(3) 0.7502(3) 0.6259(2) 0.0415(6) Uani 1 1 d . . . . .
C14 C 1.3410(3) 0.7707(3) 0.5486(2) 0.0485(7) Uani 1 1 d . . . . .
H14 H 1.4283 0.6960 0.5142 0.058 Uiso 1 1 calc R U . . .
C15 C 1.3398(4) 0.8993(3) 0.5224(3) 0.0570(8) Uani 1 1 d . . . . .
H15 H 1.4256 0.9113 0.4699 0.068 Uiso 1 1 calc R U . . .
C16 C 1.2123(4) 1.0105(3) 0.5735(3) 0.0548(8) Uani 1 1 d . . . . .
H16 H 1.2118 1.0970 0.5534 0.066 Uiso 1 1 calc R U . . .
C17 C 1.0836(3) 0.9970(3) 0.6548(2) 0.0460(6) Uani 1 1 d . . . . .
C18 C 0.9481(3) 1.1192(3) 0.7113(3) 0.0486(7) Uani 1 1 d . . . . .
C19 C 0.8715(4) 1.2011(3) 0.6479(3) 0.0600(8) Uani 1 1 d . . . . .
H19 H 0.9016 1.1760 0.5717 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7507(4) 1.3196(4) 0.6976(4) 0.0732(11) Uani 1 1 d . . . . .
H20 H 0.6999 1.3738 0.6547 0.088 Uiso 1 1 calc R U . . .
C21 C 0.7055(4) 1.3576(4) 0.8096(4) 0.0768(12) Uani 1 1 d . . . . .
H21 H 0.6244 1.4376 0.8426 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7801(5) 1.2774(4) 0.8734(4) 0.0777(11) Uani 1 1 d . . . . .
H22 H 0.7498 1.3032 0.9495 0.093 Uiso 1 1 calc R U . . .
C23 C 0.9006(4) 1.1580(3) 0.8238(3) 0.0642(9) Uani 1 1 d . . . . .
H23 H 0.9500 1.1034 0.8674 0.077 Uiso 1 1 calc R U . . .
C24 C 1.2146(3) 0.6093(3) 0.6480(2) 0.0433(6) Uani 1 1 d . . . . .
C25 C 1.1038(4) 0.5614(3) 0.6371(3) 0.0577(8) Uani 1 1 d . . . . .
H25 H 1.0252 0.6185 0.6161 0.069 Uiso 1 1 calc R U . . .
C26 C 1.1087(4) 0.4290(4) 0.6572(3) 0.0697(10) Uani 1 1 d . . . . .
H26 H 1.0332 0.3978 0.6500 0.084 Uiso 1 1 calc R U . . .
C27 C 1.2231(5) 0.3444(3) 0.6874(3) 0.0690(10) Uani 1 1 d . . . . .
H27 H 1.2247 0.2561 0.7021 0.083 Uiso 1 1 calc R U . . .
C28 C 1.3361(4) 0.3888(3) 0.6962(3) 0.0643(9) Uani 1 1 d . . . . .
H28 H 1.4159 0.3297 0.7149 0.077 Uiso 1 1 calc R U . . .
C29 C 1.3319(4) 0.5203(3) 0.6777(3) 0.0528(7) Uani 1 1 d . . . . .
H29 H 1.4082 0.5502 0.6850 0.063 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
Br1 C9 1.908(3) . ?
O1 C1 1.200(4) . ?
O2 C1 1.333(4) . ?
O2 C12 1.398(3) . ?
C1 C2 1.498(4) . ?
C2 C5 1.535(5) . ?
C2 C3 1.547(5) . ?
C2 H2 0.9800 . ?
C3 C4 1.514(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.551(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.510(4) . ?
C5 H5 0.9800 . ?
C6 C7 1.377(4) . ?
C6 C11 1.397(4) . ?
C7 C8 1.374(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.362(4) . ?
C10 C11 1.373(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.386(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.390(4) . ?
C13 C24 1.484(4) . ?
C14 C15 1.370(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.486(4) . ?
C18 C23 1.373(5) . ?
C18 C19 1.390(5) . ?
C19 C20 1.382(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 C29 1.392(4) . ?
C25 C26 1.383(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.357(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(4) . ?
C28 H28 0.9300 . ?
C29 H29 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
C1 O2 C12 118.3(2) . . ?
O1 C1 O2 124.0(3) . . ?
O1 C1 C2 127.4(3) . . ?
O2 C1 C2 108.6(3) . . ?
C1 C2 C5 119.7(3) . . ?
C1 C2 C3 115.9(3) . . ?
C5 C2 C3 87.3(2) . . ?
C1 C2 H2 110.7 . . ?
C5 C2 H2 110.7 . . ?
C3 C2 H2 110.7 . . ?
C4 C3 C2 87.4(3) . . ?
C4 C3 H3A 114.1 . . ?
C2 C3 H3A 114.1 . . ?
C4 C3 H3B 114.1 . . ?
C2 C3 H3B 114.1 . . ?
H3A C3 H3B 111.3 . . ?
C3 C4 C5 87.9(3) . . ?
C3 C4 H4A 114.0 . . ?
C5 C4 H4A 114.0 . . ?
C3 C4 H4B 114.0 . . ?
C5 C4 H4B 114.0 . . ?
H4A C4 H4B 111.2 . . ?
C6 C5 C2 117.6(3) . . ?
C6 C5 C4 120.4(3) . . ?
C2 C5 C4 86.6(3) . . ?
C6 C5 H5 110.1 . . ?
C2 C5 H5 110.1 . . ?
C4 C5 H5 110.1 . . ?
C7 C6 C11 117.0(3) . . ?
C7 C6 C5 119.7(3) . . ?
C11 C6 C5 123.2(3) . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C9 118.5(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 Br1 119.2(2) . . ?
C8 C9 Br1 119.3(2) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C6 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
C6 C11 H11 119.1 . . ?
C17 C12 C13 122.8(2) . . ?
C17 C12 O2 117.8(2) . . ?
C13 C12 O2 119.2(2) . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C24 120.0(2) . . ?
C12 C13 C24 122.4(2) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C16 117.0(3) . . ?
C12 C17 C18 122.4(2) . . ?
C16 C17 C18 120.7(3) . . ?
C23 C18 C19 118.7(3) . . ?
C23 C18 C17 121.9(3) . . ?
C19 C18 C17 119.2(3) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 120.9(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C29 118.2(3) . . ?
C25 C24 C13 121.8(3) . . ?
C29 C24 C13 119.9(3) . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?

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
C12 O2 C1 O1 6.6(4) . . . . ?
C12 O2 C1 C2 -172.6(2) . . . . ?
O1 C1 C2 C5 14.5(5) . . . . ?
O2 C1 C2 C5 -166.4(3) . . . . ?
O1 C1 C2 C3 -88.0(4) . . . . ?
O2 C1 C2 C3 91.1(4) . . . . ?
C1 C2 C3 C4 146.5(4) . . . . ?
C5 C2 C3 C4 24.7(3) . . . . ?
C2 C3 C4 C5 -24.4(3) . . . . ?
C1 C2 C5 C6 94.7(4) . . . . ?
C3 C2 C5 C6 -146.8(3) . . . . ?
C1 C2 C5 C4 -142.5(4) . . . . ?
C3 C2 C5 C4 -24.1(3) . . . . ?
C3 C4 C5 C6 144.8(4) . . . . ?
C3 C4 C5 C2 24.6(3) . . . . ?
C2 C5 C6 C7 -69.7(4) . . . . ?
C4 C5 C6 C7 -172.9(4) . . . . ?
C2 C5 C6 C11 111.4(4) . . . . ?
C4 C5 C6 C11 8.2(5) . . . . ?
C11 C6 C7 C8 2.1(5) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 Br1 178.0(3) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
Br1 C9 C10 C11 -178.5(2) . . . . ?
C9 C10 C11 C6 1.8(5) . . . . ?
C7 C6 C11 C10 -2.7(5) . . . . ?
C5 C6 C11 C10 176.2(3) . . . . ?
C1 O2 C12 C17 -108.5(3) . . . . ?
C1 O2 C12 C13 76.5(3) . . . . ?
C17 C12 C13 C14 2.6(4) . . . . ?
O2 C12 C13 C14 177.4(2) . . . . ?
C17 C12 C13 C24 -176.6(3) . . . . ?
O2 C12 C13 C24 -1.9(4) . . . . ?
C12 C13 C14 C15 -2.9(4) . . . . ?
C24 C13 C14 C15 176.4(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C13 C12 C17 C16 -0.2(4) . . . . ?
O2 C12 C17 C16 -175.1(3) . . . . ?
C13 C12 C17 C18 179.3(3) . . . . ?
O2 C12 C17 C18 4.4(4) . . . . ?
C15 C16 C17 C12 -2.1(5) . . . . ?
C15 C16 C17 C18 178.4(3) . . . . ?
C12 C17 C18 C23 64.8(4) . . . . ?
C16 C17 C18 C23 -115.7(3) . . . . ?
C12 C17 C18 C19 -118.5(3) . . . . ?
C16 C17 C18 C19 61.0(4) . . . . ?
C23 C18 C19 C20 0.5(5) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C19 C18 C23 C22 -0.9(5) . . . . ?
C17 C18 C23 C22 175.7(3) . . . . ?
C21 C22 C23 C18 0.8(6) . . . . ?
C14 C13 C24 C25 -124.4(3) . . . . ?
C12 C13 C24 C25 54.9(4) . . . . ?
C14 C13 C24 C29 53.8(4) . . . . ?
C12 C13 C24 C29 -127.0(3) . . . . ?
C29 C24 C25 C26 1.1(5) . . . . ?
C13 C24 C25 C26 179.3(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C29 1.8(5) . . . . ?
C27 C28 C29 C24 -1.0(5) . . . . ?
C25 C24 C29 C28 -0.4(4) . . . . ?
C13 C24 C29 C28 -178.7(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/dichloromethane'
_chemical_properties_physical    'stable in air at room temperature'
