# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 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_3at9
_database_code_depnum_ccdc_archive 'CCDC 1521684'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          485-486
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   12.778(11)
_cell_length_b                   5.158(4)
_cell_length_c                   14.363(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.059(13)
_cell_angle_gamma                90
_cell_volume                     937.3(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2567
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.997

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            11168
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4279
_reflns_number_gt                3053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.993

_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       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

_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)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   10.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4279
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.1282(3) 0.4702(9) 0.0153(3) 0.0328(10) Uani 1 1 d . . . . .
H1 H 0.0820 0.5954 -0.0169 0.039 Uiso 1 1 calc R U . . .
C2 C 0.1745(3) 0.2880(10) -0.0350(3) 0.0364(11) Uani 1 1 d . . . . .
H2 H 0.1608 0.2882 -0.1017 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2416(3) 0.1027(9) 0.0115(3) 0.0349(11) Uani 1 1 d . . . . .
H3 H 0.2740 -0.0225 -0.0237 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2614(3) 0.0996(8) 0.1088(3) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.3064 -0.0297 0.1398 0.034 Uiso 1 1 calc R U . . .
C5 C 0.2160(3) 0.2842(8) 0.1619(2) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.1483(3) 0.4740(9) 0.1143(2) 0.0266(9) Uani 1 1 d . . . . .
C7 C 0.1020(3) 0.6695(8) 0.1677(2) 0.0244(9) Uani 1 1 d . . . . .
H5 H 0.0567 0.7967 0.1357 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1221(3) 0.6746(8) 0.2631(2) 0.0222(9) Uani 1 1 d . . . . .
H6 H 0.0915 0.8071 0.2965 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1887(2) 0.4839(7) 0.3144(2) 0.0183(8) Uani 1 1 d . . . . .
C10 C 0.2364(3) 0.2870(8) 0.2646(2) 0.0216(8) Uani 1 1 d . . . . .
C11 C 0.3011(3) 0.1084(8) 0.3176(2) 0.0232(9) Uani 1 1 d . . . . .
H7 H 0.3355 -0.0209 0.2859 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3173(3) 0.1126(7) 0.4161(2) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.2651(2) 0.3008(8) 0.4664(2) 0.0174(8) Uani 1 1 d . . . . .
C14 C 0.2056(2) 0.4889(8) 0.4126(2) 0.0199(8) Uani 1 1 d . . . . .
H8 H 0.1754 0.6259 0.4441 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3882(3) -0.0657(8) 0.4677(2) 0.0232(9) Uani 1 1 d . . . . .
H9 H 0.4180 -0.2016 0.4354 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4138(3) -0.0449(8) 0.5620(2) 0.0215(8) Uani 1 1 d . . . . .
H10 H 0.4649 -0.1596 0.5940 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3658(3) 0.1461(7) 0.6150(3) 0.0196(8) Uani 1 1 d . . . . .
C18 C 0.2843(3) 0.2995(7) 0.5690(2) 0.0178(8) Uani 1 1 d . . . . .
C19 C 0.2229(3) 0.4582(8) 0.6259(2) 0.0193(8) Uani 1 1 d . . . . .
C20 C 0.1183(3) 0.5394(8) 0.5935(2) 0.0249(9) Uani 1 1 d . . . . .
H11 H 0.0848 0.4805 0.5340 0.030 Uiso 1 1 calc R U . . .
C21 C 0.0639(3) 0.7009(9) 0.6458(3) 0.0336(11) Uani 1 1 d . . . . .
H12 H -0.0060 0.7542 0.6222 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1118(3) 0.7858(11) 0.7333(3) 0.0412(12) Uani 1 1 d . . . . .
H13 H 0.0770 0.9077 0.7679 0.049 Uiso 1 1 calc R U . . .
C23 C 0.2093(3) 0.6929(9) 0.7693(3) 0.0359(11) Uani 1 1 d . . . . .
H14 H 0.2401 0.7471 0.8302 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2651(3) 0.5208(8) 0.7194(2) 0.0225(9) Uani 1 1 d . . . . .
C25 C 0.3599(3) 0.3870(8) 0.7639(2) 0.0223(9) Uani 1 1 d . . . . .
C26 C 0.4049(3) 0.4405(8) 0.8575(2) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.3775 0.5794 0.8902 0.032 Uiso 1 1 calc R U . . .
C27 C 0.4878(3) 0.2955(9) 0.9025(3) 0.0293(9) Uani 1 1 d . . . . .
H16 H 0.5164 0.3331 0.9657 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5292(3) 0.0937(9) 0.8546(3) 0.0298(10) Uani 1 1 d . . . . .
H17 H 0.5858 -0.0075 0.8854 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4883(3) 0.0405(8) 0.7628(3) 0.0264(9) Uani 1 1 d . . . . .
H18 H 0.5174 -0.0978 0.7310 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4039(3) 0.1868(7) 0.7146(2) 0.0201(8) Uani 1 1 d . . . . .


_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 C2 1.369(6) . ?
C1 C6 1.410(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(5) . ?
C5 C10 1.461(5) . ?
C6 C7 1.443(5) . ?
C7 C8 1.358(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.435(5) . ?
C8 H6 0.9500 . ?
C9 C14 1.396(4) . ?
C9 C10 1.427(5) . ?
C10 C11 1.391(5) . ?
C11 C12 1.401(5) . ?
C11 H7 0.9500 . ?
C12 C15 1.424(5) . ?
C12 C13 1.430(5) . ?
C13 C14 1.397(5) . ?
C13 C18 1.460(4) . ?
C14 H8 0.9500 . ?
C15 C16 1.353(5) . ?
C15 H9 0.9500 . ?
C16 C17 1.435(5) . ?
C16 H10 0.9500 . ?
C17 C18 1.398(5) . ?
C17 C30 1.459(5) . ?
C18 C19 1.461(5) . ?
C19 C24 1.413(4) . ?
C19 C20 1.416(5) . ?
C20 C21 1.373(5) . ?
C20 H11 0.9500 . ?
C21 C22 1.389(5) . ?
C21 H12 0.9500 . ?
C22 C23 1.366(5) . ?
C22 H13 0.9500 . ?
C23 C24 1.398(5) . ?
C23 H14 0.9500 . ?
C24 C25 1.460(5) . ?
C25 C30 1.413(5) . ?
C25 C26 1.414(5) . ?
C26 C27 1.381(5) . ?
C26 H15 0.9500 . ?
C27 C28 1.392(6) . ?
C27 H16 0.9500 . ?
C28 C29 1.376(5) . ?
C28 H17 0.9500 . ?
C29 C30 1.415(5) . ?
C29 H18 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 C6 120.7(4) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C10 122.0(4) . . ?
C6 C5 C10 119.3(4) . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 121.0(4) . . ?
C5 C6 C7 119.6(3) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H5 119.5 . . ?
C6 C7 H5 119.5 . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H6 119.3 . . ?
C9 C8 H6 119.3 . . ?
C14 C9 C10 120.2(3) . . ?
C14 C9 C8 120.2(3) . . ?
C10 C9 C8 119.6(3) . . ?
C11 C10 C9 117.4(3) . . ?
C11 C10 C5 123.6(4) . . ?
C9 C10 C5 119.0(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H7 118.8 . . ?
C12 C11 H7 118.8 . . ?
C11 C12 C15 120.6(3) . . ?
C11 C12 C13 120.5(3) . . ?
C15 C12 C13 118.9(3) . . ?
C14 C13 C12 116.6(3) . . ?
C14 C13 C18 124.2(3) . . ?
C12 C13 C18 118.9(3) . . ?
C9 C14 C13 122.7(3) . . ?
C9 C14 H8 118.6 . . ?
C13 C14 H8 118.6 . . ?
C16 C15 C12 121.2(4) . . ?
C16 C15 H9 119.4 . . ?
C12 C15 H9 119.4 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H10 119.2 . . ?
C17 C16 H10 119.2 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 C30 120.4(3) . . ?
C16 C17 C30 120.6(3) . . ?
C17 C18 C13 119.2(3) . . ?
C17 C18 C19 118.4(3) . . ?
C13 C18 C19 122.4(3) . . ?
C24 C19 C20 117.5(3) . . ?
C24 C19 C18 119.8(3) . . ?
C20 C19 C18 122.5(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H11 119.1 . . ?
C19 C20 H11 119.1 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H12 120.2 . . ?
C22 C21 H12 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H13 120.2 . . ?
C21 C22 H13 120.2 . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H14 118.9 . . ?
C24 C23 H14 118.9 . . ?
C23 C24 C19 118.5(3) . . ?
C23 C24 C25 121.9(3) . . ?
C19 C24 C25 119.4(3) . . ?
C30 C25 C26 118.8(3) . . ?
C30 C25 C24 119.4(3) . . ?
C26 C25 C24 121.7(3) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H15 119.3 . . ?
C25 C26 H15 119.3 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H16 120.2 . . ?
C28 C27 H16 120.2 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H17 119.9 . . ?
C27 C28 H17 119.9 . . ?
C28 C29 C30 121.5(4) . . ?
C28 C29 H18 119.2 . . ?
C30 C29 H18 119.2 . . ?
C25 C30 C29 118.3(3) . . ?
C25 C30 C17 119.6(3) . . ?
C29 C30 C17 122.0(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
C6 C1 C2 C3 0.5(6) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C3 C4 C5 C10 -179.4(3) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C2 C1 C6 C7 178.3(4) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C10 C5 C6 C1 -179.6(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C10 C5 C6 C7 1.1(5) . . . . ?
C1 C6 C7 C8 -179.4(4) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C14 -178.1(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C8 C9 C10 C11 179.4(3) . . . . ?
C14 C9 C10 C5 179.1(3) . . . . ?
C8 C9 C10 C5 -0.1(5) . . . . ?
C4 C5 C10 C11 -0.4(5) . . . . ?
C6 C5 C10 C11 179.6(3) . . . . ?
C4 C5 C10 C9 179.0(3) . . . . ?
C6 C5 C10 C9 -1.0(5) . . . . ?
C9 C10 C11 C12 2.0(5) . . . . ?
C5 C10 C11 C12 -178.6(3) . . . . ?
C10 C11 C12 C15 -176.9(3) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C11 C12 C13 C14 -5.1(5) . . . . ?
C15 C12 C13 C14 173.2(3) . . . . ?
C11 C12 C13 C18 -179.8(3) . . . . ?
C15 C12 C13 C18 -1.5(5) . . . . ?
C10 C9 C14 C13 -2.5(5) . . . . ?
C8 C9 C14 C13 176.6(3) . . . . ?
C12 C13 C14 C9 5.8(5) . . . . ?
C18 C13 C14 C9 -179.9(3) . . . . ?
C11 C12 C15 C16 172.3(3) . . . . ?
C13 C12 C15 C16 -6.0(5) . . . . ?
C12 C15 C16 C17 4.2(6) . . . . ?
C15 C16 C17 C18 5.4(5) . . . . ?
C15 C16 C17 C30 -172.3(3) . . . . ?
C16 C17 C18 C13 -12.7(5) . . . . ?
C30 C17 C18 C13 165.0(3) . . . . ?
C16 C17 C18 C19 168.8(3) . . . . ?
C30 C17 C18 C19 -13.5(5) . . . . ?
C14 C13 C18 C17 -163.4(3) . . . . ?
C12 C13 C18 C17 10.8(5) . . . . ?
C14 C13 C18 C19 15.1(5) . . . . ?
C12 C13 C18 C19 -170.7(3) . . . . ?
C17 C18 C19 C24 20.3(5) . . . . ?
C13 C18 C19 C24 -158.2(4) . . . . ?
C17 C18 C19 C20 -155.2(4) . . . . ?
C13 C18 C19 C20 26.3(6) . . . . ?
C24 C19 C20 C21 8.2(6) . . . . ?
C18 C19 C20 C21 -176.2(4) . . . . ?
C19 C20 C21 C22 -0.7(6) . . . . ?
C20 C21 C22 C23 -4.7(7) . . . . ?
C21 C22 C23 C24 2.4(7) . . . . ?
C22 C23 C24 C19 5.3(6) . . . . ?
C22 C23 C24 C25 -169.0(4) . . . . ?
C20 C19 C24 C23 -10.3(6) . . . . ?
C18 C19 C24 C23 174.0(4) . . . . ?
C20 C19 C24 C25 164.1(4) . . . . ?
C18 C19 C24 C25 -11.6(6) . . . . ?
C23 C24 C25 C30 170.5(4) . . . . ?
C19 C24 C25 C30 -3.7(5) . . . . ?
C23 C24 C25 C26 -5.2(6) . . . . ?
C19 C24 C25 C26 -179.5(3) . . . . ?
C30 C25 C26 C27 -2.5(6) . . . . ?
C24 C25 C26 C27 173.2(4) . . . . ?
C25 C26 C27 C28 0.8(6) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C26 C25 C30 C29 2.9(5) . . . . ?
C24 C25 C30 C29 -173.0(4) . . . . ?
C26 C25 C30 C17 -173.7(3) . . . . ?
C24 C25 C30 C17 10.4(5) . . . . ?
C28 C29 C30 C25 -1.7(5) . . . . ?
C28 C29 C30 C17 174.8(4) . . . . ?
C18 C17 C30 C25 -1.6(5) . . . . ?
C16 C17 C30 C25 176.0(3) . . . . ?
C18 C17 C30 C29 -178.1(3) . . . . ?
C16 C17 C30 C29 -0.5(5) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.053

_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_3at3
_database_code_depnum_ccdc_archive 'CCDC 1521685'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          528-529
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44

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      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                   8.001(4)
_cell_length_b                   11.525(6)
_cell_length_c                   20.641(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.436(9)
_cell_angle_gamma                90
_cell_volume                     1891.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4751
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.993

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            21737
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4350
_reflns_number_gt                3343
_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       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

_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)+(0.0699P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4350
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.58051(17) 0.29186(11) 0.03076(6) 0.0187(3) Uani 1 1 d . . . . .
H1 H 0.5184 0.3340 0.0596 0.022 Uiso 1 1 calc R U . . .
C2 C 0.60447(18) 0.33968(13) -0.02840(7) 0.0243(3) Uani 1 1 d . . . . .
H2 H 0.5582 0.4136 -0.0403 0.029 Uiso 1 1 calc R U . . .
C3 C 0.69723(19) 0.27941(14) -0.07123(7) 0.0303(4) Uani 1 1 d . . . . .
H3 H 0.7190 0.3141 -0.1112 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7563(2) 0.17092(14) -0.05554(7) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.8177 0.1301 -0.0851 0.037 Uiso 1 1 calc R U . . .
C5 C 0.72773(18) 0.11806(12) 0.00399(7) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.7707(2) -0.00090(13) 0.01638(8) 0.0344(4) Uani 1 1 d . . . . .
H5 H 0.8350 -0.0416 -0.0123 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7205(2) -0.05549(12) 0.06848(8) 0.0349(4) Uani 1 1 d . . . . .
H6 H 0.7375 -0.1368 0.0731 0.042 Uiso 1 1 calc R U . . .
C8 C 0.64260(18) 0.00582(12) 0.11684(7) 0.0251(3) Uani 1 1 d . . . . .
C9 C 0.5838(2) -0.05503(12) 0.17012(8) 0.0310(4) Uani 1 1 d . . . . .
H7 H 0.6010 -0.1364 0.1741 0.037 Uiso 1 1 calc R U . . .
C10 C 0.50403(18) 0.00184(13) 0.21477(7) 0.0293(4) Uani 1 1 d . . . . .
H8 H 0.4513 -0.0409 0.2462 0.035 Uiso 1 1 calc R U . . .
C11 C 0.49803(17) 0.12511(13) 0.21531(7) 0.0231(3) Uani 1 1 d . . . . .
C12 C 0.41263(18) 0.18454(14) 0.26233(7) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.3615 0.1414 0.2940 0.036 Uiso 1 1 calc R U . . .
C13 C 0.40350(19) 0.30157(15) 0.26236(7) 0.0315(4) Uani 1 1 d . . . . .
H10 H 0.3318 0.3394 0.2894 0.038 Uiso 1 1 calc R U . . .
C14 C 0.49969(18) 0.36857(13) 0.22250(7) 0.0252(3) Uani 1 1 d . . . . .
C15 C 0.4927(2) 0.49217(14) 0.22352(7) 0.0324(4) Uani 1 1 d . . . . .
H11 H 0.4212 0.5297 0.2507 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5858(2) 0.55673(13) 0.18657(8) 0.0317(4) Uani 1 1 d . . . . .
H12 H 0.5681 0.6381 0.1833 0.038 Uiso 1 1 calc R U . . .
C17 C 0.71022(19) 0.50391(12) 0.15248(7) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.8148(2) 0.57266(12) 0.11609(8) 0.0304(4) Uani 1 1 d . . . . .
H13 H 0.7943 0.6537 0.1121 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9412(2) 0.52592(12) 0.08736(7) 0.0287(4) Uani 1 1 d . . . . .
H14 H 1.0012 0.5721 0.0597 0.034 Uiso 1 1 calc R U . . .
C20 C 0.98605(18) 0.40692(12) 0.09824(7) 0.0230(3) Uani 1 1 d . . . . .
C21 C 1.13159(18) 0.36019(13) 0.07532(7) 0.0279(4) Uani 1 1 d . . . . .
H15 H 1.1953 0.4067 0.0491 0.034 Uiso 1 1 calc R U . . .
C22 C 1.18261(19) 0.24920(13) 0.09016(7) 0.0260(3) Uani 1 1 d . . . . .
H16 H 1.2776 0.2176 0.0727 0.031 Uiso 1 1 calc R U . . .
C23 C 1.09354(17) 0.18253(12) 0.13140(7) 0.0220(3) Uani 1 1 d . . . . .
H17 H 1.1326 0.1071 0.1440 0.026 Uiso 1 1 calc R U . . .
C24 C 0.95128(17) 0.22457(11) 0.15373(6) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.8940 0.1783 0.1823 0.023 Uiso 1 1 calc R U . . .
C25 C 0.88708(17) 0.33597(11) 0.13517(6) 0.0178(3) Uani 1 1 d . . . . .
C26 C 0.73303(17) 0.38215(11) 0.15567(6) 0.0187(3) Uani 1 1 d . . . . .
C27 C 0.60510(17) 0.31216(11) 0.18130(6) 0.0192(3) Uani 1 1 d . . . . .
C28 C 0.57658(16) 0.18915(11) 0.16864(6) 0.0183(3) Uani 1 1 d . . . . .
C29 C 0.62301(16) 0.12746(11) 0.11224(6) 0.0185(3) Uani 1 1 d . . . . .
C30 C 0.64568(17) 0.18160(11) 0.05000(6) 0.0183(3) Uani 1 1 d . . . . .


_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 C2 1.3726(19) . ?
C1 C30 1.4136(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.401(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C4 H4 0.9500 . ?
C5 C30 1.4174(19) . ?
C5 C6 1.430(2) . ?
C6 C7 1.346(2) . ?
C6 H5 0.9500 . ?
C7 C8 1.423(2) . ?
C7 H6 0.9500 . ?
C8 C29 1.413(2) . ?
C8 C9 1.428(2) . ?
C9 C10 1.348(2) . ?
C9 H7 0.9500 . ?
C10 C11 1.422(2) . ?
C10 H8 0.9500 . ?
C11 C28 1.4154(19) . ?
C11 C12 1.424(2) . ?
C12 C13 1.351(2) . ?
C12 H9 0.9500 . ?
C13 C14 1.417(2) . ?
C13 H10 0.9500 . ?
C14 C27 1.4204(19) . ?
C14 C15 1.426(2) . ?
C15 C16 1.348(2) . ?
C15 H11 0.9500 . ?
C16 C17 1.419(2) . ?
C16 H12 0.9500 . ?
C17 C26 1.416(2) . ?
C17 C18 1.426(2) . ?
C18 C19 1.342(2) . ?
C18 H13 0.9500 . ?
C19 C20 1.429(2) . ?
C19 H14 0.9500 . ?
C20 C21 1.412(2) . ?
C20 C25 1.4185(19) . ?
C21 C22 1.367(2) . ?
C21 H15 0.9500 . ?
C22 C23 1.400(2) . ?
C22 H16 0.9500 . ?
C23 C24 1.3639(19) . ?
C23 H17 0.9500 . ?
C24 C25 1.4194(19) . ?
C24 H18 0.9500 . ?
C25 C26 1.4485(19) . ?
C26 C27 1.449(2) . ?
C27 C28 1.4550(19) . ?
C28 C29 1.4478(19) . ?
C29 C30 1.4576(19) . ?

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 C30 121.81(13) . . ?
C2 C1 H1 119.1 . . ?
C30 C1 H1 119.1 . . ?
C1 C2 C3 119.94(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.94(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.12(14) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C30 119.48(14) . . ?
C4 C5 C6 120.66(13) . . ?
C30 C5 C6 119.73(13) . . ?
C7 C6 C5 120.25(14) . . ?
C7 C6 H5 119.9 . . ?
C5 C6 H5 119.9 . . ?
C6 C7 C8 121.48(14) . . ?
C6 C7 H6 119.3 . . ?
C8 C7 H6 119.3 . . ?
C29 C8 C7 119.99(13) . . ?
C29 C8 C9 119.70(13) . . ?
C7 C8 C9 120.31(14) . . ?
C10 C9 C8 120.66(14) . . ?
C10 C9 H7 119.7 . . ?
C8 C9 H7 119.7 . . ?
C9 C10 C11 120.67(13) . . ?
C9 C10 H8 119.7 . . ?
C11 C10 H8 119.7 . . ?
C28 C11 C10 119.86(13) . . ?
C28 C11 C12 119.79(14) . . ?
C10 C11 C12 120.35(13) . . ?
C13 C12 C11 120.72(13) . . ?
C13 C12 H9 119.6 . . ?
C11 C12 H9 119.6 . . ?
C12 C13 C14 120.72(13) . . ?
C12 C13 H10 119.6 . . ?
C14 C13 H10 119.6 . . ?
C13 C14 C27 119.72(14) . . ?
C13 C14 C15 120.74(14) . . ?
C27 C14 C15 119.54(14) . . ?
C16 C15 C14 121.19(14) . . ?
C16 C15 H11 119.4 . . ?
C14 C15 H11 119.4 . . ?
C15 C16 C17 120.43(14) . . ?
C15 C16 H12 119.8 . . ?
C17 C16 H12 119.8 . . ?
C26 C17 C16 119.75(14) . . ?
C26 C17 C18 119.68(13) . . ?
C16 C17 C18 120.56(13) . . ?
C19 C18 C17 121.72(13) . . ?
C19 C18 H13 119.1 . . ?
C17 C18 H13 119.1 . . ?
C18 C19 C20 120.29(14) . . ?
C18 C19 H14 119.9 . . ?
C20 C19 H14 119.9 . . ?
C21 C20 C25 119.42(13) . . ?
C21 C20 C19 121.02(13) . . ?
C25 C20 C19 119.50(14) . . ?
C22 C21 C20 121.24(13) . . ?
C22 C21 H15 119.4 . . ?
C20 C21 H15 119.4 . . ?
C21 C22 C23 119.37(14) . . ?
C21 C22 H16 120.3 . . ?
C23 C22 H16 120.3 . . ?
C24 C23 C22 120.77(14) . . ?
C24 C23 H17 119.6 . . ?
C22 C23 H17 119.6 . . ?
C23 C24 C25 121.37(13) . . ?
C23 C24 H18 119.3 . . ?
C25 C24 H18 119.3 . . ?
C20 C25 C24 117.35(13) . . ?
C20 C25 C26 119.31(12) . . ?
C24 C25 C26 123.21(12) . . ?
C17 C26 C25 117.40(12) . . ?
C17 C26 C27 118.43(13) . . ?
C25 C26 C27 124.13(12) . . ?
C14 C27 C26 117.06(13) . . ?
C14 C27 C28 117.50(12) . . ?
C26 C27 C28 125.44(12) . . ?
C11 C28 C29 117.69(12) . . ?
C11 C28 C27 117.29(12) . . ?
C29 C28 C27 125.01(12) . . ?
C8 C29 C28 118.03(12) . . ?
C8 C29 C30 117.40(12) . . ?
C28 C29 C30 124.54(12) . . ?
C1 C30 C5 117.39(12) . . ?
C1 C30 C29 123.65(12) . . ?
C5 C30 C29 118.82(13) . . ?

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
C30 C1 C2 C3 -0.7(2) . . . . ?
C1 C2 C3 C4 3.3(2) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C3 C4 C5 C30 -4.1(2) . . . . ?
C3 C4 C5 C6 171.83(15) . . . . ?
C4 C5 C6 C7 -169.94(16) . . . . ?
C30 C5 C6 C7 5.9(2) . . . . ?
C5 C6 C7 C8 -8.0(3) . . . . ?
C6 C7 C8 C29 -2.7(2) . . . . ?
C6 C7 C8 C9 177.21(15) . . . . ?
C29 C8 C9 C10 2.5(2) . . . . ?
C7 C8 C9 C10 -177.44(14) . . . . ?
C8 C9 C10 C11 -9.1(2) . . . . ?
C9 C10 C11 C28 -0.1(2) . . . . ?
C9 C10 C11 C12 179.58(14) . . . . ?
C28 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C13 -178.68(14) . . . . ?
C11 C12 C13 C14 -9.8(2) . . . . ?
C12 C13 C14 C27 0.9(2) . . . . ?
C12 C13 C14 C15 -178.69(14) . . . . ?
C13 C14 C15 C16 178.91(14) . . . . ?
C27 C14 C15 C16 -0.7(2) . . . . ?
C14 C15 C16 C17 -8.7(2) . . . . ?
C15 C16 C17 C26 2.0(2) . . . . ?
C15 C16 C17 C18 -176.75(14) . . . . ?
C26 C17 C18 C19 -3.7(2) . . . . ?
C16 C17 C18 C19 175.08(14) . . . . ?
C17 C18 C19 C20 -6.6(2) . . . . ?
C18 C19 C20 C21 -171.85(14) . . . . ?
C18 C19 C20 C25 5.3(2) . . . . ?
C25 C20 C21 C22 -2.6(2) . . . . ?
C19 C20 C21 C22 174.56(14) . . . . ?
C20 C21 C22 C23 -3.1(2) . . . . ?
C21 C22 C23 C24 3.9(2) . . . . ?
C22 C23 C24 C25 1.1(2) . . . . ?
C21 C20 C25 C24 7.25(19) . . . . ?
C19 C20 C25 C24 -169.93(12) . . . . ?
C21 C20 C25 C26 -176.73(12) . . . . ?
C19 C20 C25 C26 6.10(19) . . . . ?
C23 C24 C25 C20 -6.61(19) . . . . ?
C23 C24 C25 C26 177.53(12) . . . . ?
C16 C17 C26 C25 -164.08(13) . . . . ?
C18 C17 C26 C25 14.68(19) . . . . ?
C16 C17 C26 C27 13.65(19) . . . . ?
C18 C17 C26 C27 -167.59(12) . . . . ?
C20 C25 C26 C17 -15.80(18) . . . . ?
C24 C25 C26 C17 159.98(12) . . . . ?
C20 C25 C26 C27 166.61(12) . . . . ?
C24 C25 C26 C27 -17.6(2) . . . . ?
C13 C14 C27 C26 -163.56(13) . . . . ?
C15 C14 C27 C26 16.06(19) . . . . ?
C13 C14 C27 C28 16.08(19) . . . . ?
C15 C14 C27 C28 -164.30(12) . . . . ?
C17 C26 C27 C14 -22.30(18) . . . . ?
C25 C26 C27 C14 155.26(13) . . . . ?
C17 C26 C27 C28 158.08(13) . . . . ?
C25 C26 C27 C28 -24.4(2) . . . . ?
C10 C11 C28 C29 15.39(19) . . . . ?
C12 C11 C28 C29 -164.28(12) . . . . ?
C10 C11 C28 C27 -164.36(12) . . . . ?
C12 C11 C28 C27 15.98(19) . . . . ?
C14 C27 C28 C11 -24.16(18) . . . . ?
C26 C27 C28 C11 155.46(13) . . . . ?
C14 C27 C28 C29 156.12(13) . . . . ?
C26 C27 C28 C29 -24.3(2) . . . . ?
C7 C8 C29 C28 -167.17(13) . . . . ?
C9 C8 C29 C28 12.9(2) . . . . ?
C7 C8 C29 C30 14.8(2) . . . . ?
C9 C8 C29 C30 -165.12(13) . . . . ?
C11 C28 C29 C8 -21.50(18) . . . . ?
C27 C28 C29 C8 158.22(13) . . . . ?
C11 C28 C29 C30 156.35(13) . . . . ?
C27 C28 C29 C30 -23.9(2) . . . . ?
C2 C1 C30 C5 -4.15(19) . . . . ?
C2 C1 C30 C29 -179.87(13) . . . . ?
C4 C5 C30 C1 6.4(2) . . . . ?
C6 C5 C30 C1 -169.49(13) . . . . ?
C4 C5 C30 C29 -177.64(12) . . . . ?
C6 C5 C30 C29 6.4(2) . . . . ?
C8 C29 C30 C1 159.16(13) . . . . ?
C28 C29 C30 C1 -18.7(2) . . . . ?
C8 C29 C30 C5 -16.51(19) . . . . ?
C28 C29 C30 C5 165.63(13) . . . . ?

_refine_diff_density_max         0.241
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054

_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_1at9
_database_code_depnum_ccdc_archive 'CCDC 1521686'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2017-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          561-562
_chemical_formula_moiety         'C30 H18'
_chemical_formula_sum            'C30 H18'
_chemical_formula_weight         378.44

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

_cell_length_a                   7.560(4)
_cell_length_b                   20.153(11)
_cell_length_c                   23.743(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3617(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7352
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    93(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.999

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            33379
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4121
_reflns_number_gt                3848
_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       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.1.1'

_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)+(0.0485P)²+2.9541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4121
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_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 0.4200(3) -0.00155(11) 0.61599(9) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.4824 0.0028 0.6505 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3336(3) -0.05997(11) 0.60375(9) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.3368 -0.0958 0.6298 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2410(3) -0.06663(11) 0.55307(9) 0.0225(5) Uani 1 1 d . . . . .
H3 H 0.1808 -0.1069 0.5449 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2366(3) -0.01530(11) 0.51487(9) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.1737 -0.0208 0.4806 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3239(3) 0.04553(11) 0.52563(9) 0.0178(4) Uani 1 1 d . . . . .
C6 C 0.4163(3) 0.05204(11) 0.57736(9) 0.0188(4) Uani 1 1 d . . . . .
C7 C 0.5081(3) 0.11244(11) 0.58933(9) 0.0196(5) Uani 1 1 d . . . . .
H5 H 0.5676 0.1172 0.6243 0.023 Uiso 1 1 calc R U . . .
C8 C 0.5120(3) 0.16327(11) 0.55163(9) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.5743 0.2028 0.5608 0.023 Uiso 1 1 calc R U . . .
C9 C 0.4239(3) 0.15841(10) 0.49822(9) 0.0171(4) Uani 1 1 d . . . . .
C10 C 0.3269(3) 0.10049(10) 0.48594(9) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.2319(3) 0.09803(10) 0.43431(9) 0.0183(4) Uani 1 1 d . . . . .
H7 H 0.1555 0.0615 0.4273 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2471(3) 0.14633(10) 0.39456(9) 0.0184(4) Uani 1 1 d . . . . .
H8 H 0.1828 0.1423 0.3603 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3573(3) 0.20300(10) 0.40307(9) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.4330(3) 0.21156(10) 0.45738(9) 0.0169(4) Uani 1 1 d . . . . .
C15 C 0.5109(3) 0.27381(10) 0.47013(9) 0.0195(5) Uani 1 1 d . . . . .
H9 H 0.5675 0.2800 0.5055 0.023 Uiso 1 1 calc R U . . .
C16 C 0.5058(3) 0.32497(11) 0.43242(9) 0.0202(5) Uani 1 1 d . . . . .
H10 H 0.5484 0.3673 0.4436 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4387(3) 0.31665(10) 0.37714(9) 0.0177(4) Uani 1 1 d . . . . .
C18 C 0.3807(3) 0.25365(10) 0.36042(9) 0.0171(4) Uani 1 1 d . . . . .
C19 C 0.3542(3) 0.24105(10) 0.30010(9) 0.0175(4) Uani 1 1 d . . . . .
C20 C 0.3667(3) 0.17668(11) 0.27698(9) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.3855 0.1400 0.3014 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3523(3) 0.16577(11) 0.21985(9) 0.0225(5) Uani 1 1 d . . . . .
H12 H 0.3607 0.1219 0.2054 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3253(3) 0.21914(12) 0.18321(9) 0.0227(5) Uani 1 1 d . . . . .
H13 H 0.3108 0.2116 0.1440 0.027 Uiso 1 1 calc R U . . .
C23 C 0.3198(3) 0.28254(11) 0.20432(9) 0.0215(5) Uani 1 1 d . . . . .
H14 H 0.3035 0.3187 0.1792 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3379(3) 0.29525(10) 0.26269(9) 0.0178(4) Uani 1 1 d . . . . .
C25 C 0.3561(3) 0.36331(11) 0.28368(9) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.3164(3) 0.41895(11) 0.25014(10) 0.0227(5) Uani 1 1 d . . . . .
H15 H 0.2655 0.4127 0.2139 0.027 Uiso 1 1 calc R U . . .
C27 C 0.3503(3) 0.48258(11) 0.26900(9) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.3219 0.5197 0.2460 0.028 Uiso 1 1 calc R U . . .
C28 C 0.4261(3) 0.49219(11) 0.32179(9) 0.0226(5) Uani 1 1 d . . . . .
H17 H 0.4536 0.5358 0.3342 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4616(3) 0.43865(11) 0.35609(9) 0.0196(5) Uani 1 1 d . . . . .
H18 H 0.5126 0.4459 0.3921 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4234(3) 0.37319(10) 0.33860(9) 0.0181(4) Uani 1 1 d . . . . .


_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 C2 1.378(3) . ?
C1 C6 1.417(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.398(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(3) . ?
C5 C10 1.454(3) . ?
C6 C7 1.430(3) . ?
C7 C8 1.361(3) . ?
C7 H5 0.9500 . ?
C8 C9 1.436(3) . ?
C8 H6 0.9500 . ?
C9 C10 1.409(3) . ?
C9 C14 1.447(3) . ?
C10 C11 1.422(3) . ?
C11 C12 1.361(3) . ?
C11 H7 0.9500 . ?
C12 C13 1.428(3) . ?
C12 H8 0.9500 . ?
C13 C14 1.421(3) . ?
C13 C18 1.448(3) . ?
C14 C15 1.418(3) . ?
C15 C16 1.366(3) . ?
C15 H9 0.9500 . ?
C16 C17 1.417(3) . ?
C16 H10 0.9500 . ?
C17 C18 1.401(3) . ?
C17 C30 1.466(3) . ?
C18 C19 1.468(3) . ?
C19 C20 1.412(3) . ?
C19 C24 1.413(3) . ?
C20 C21 1.378(3) . ?
C20 H11 0.9500 . ?
C21 C22 1.398(3) . ?
C21 H12 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H13 0.9500 . ?
C23 C24 1.416(3) . ?
C23 H14 0.9500 . ?
C24 C25 1.466(3) . ?
C25 C26 1.408(3) . ?
C25 C30 1.414(3) . ?
C26 C27 1.382(3) . ?
C26 H15 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H16 0.9500 . ?
C28 C29 1.378(3) . ?
C28 H17 0.9500 . ?
C29 C30 1.413(3) . ?
C29 H18 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 C6 120.4(2) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.76(19) . . ?
C4 C5 C10 123.4(2) . . ?
C6 C5 C10 118.9(2) . . ?
C1 C6 C5 120.0(2) . . ?
C1 C6 C7 120.7(2) . . ?
C5 C6 C7 119.3(2) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H5 119.3 . . ?
C6 C7 H5 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H6 119.4 . . ?
C9 C8 H6 119.4 . . ?
C10 C9 C8 118.74(19) . . ?
C10 C9 C14 119.97(19) . . ?
C8 C9 C14 121.29(19) . . ?
C9 C10 C11 118.04(19) . . ?
C9 C10 C5 120.34(19) . . ?
C11 C10 C5 121.62(19) . . ?
C12 C11 C10 122.1(2) . . ?
C12 C11 H7 119.0 . . ?
C10 C11 H7 119.0 . . ?
C11 C12 C13 121.5(2) . . ?
C11 C12 H8 119.2 . . ?
C13 C12 H8 119.2 . . ?
C14 C13 C12 117.40(19) . . ?
C14 C13 C18 119.98(19) . . ?
C12 C13 C18 122.39(19) . . ?
C15 C14 C13 117.91(19) . . ?
C15 C14 C9 122.12(19) . . ?
C13 C14 C9 119.95(19) . . ?
C16 C15 C14 121.1(2) . . ?
C16 C15 H9 119.5 . . ?
C14 C15 H9 119.5 . . ?
C15 C16 C17 121.9(2) . . ?
C15 C16 H10 119.1 . . ?
C17 C16 H10 119.1 . . ?
C18 C17 C16 118.81(19) . . ?
C18 C17 C30 120.20(19) . . ?
C16 C17 C30 120.95(19) . . ?
C17 C18 C13 118.60(19) . . ?
C17 C18 C19 118.42(19) . . ?
C13 C18 C19 122.92(19) . . ?
C20 C19 C24 118.14(19) . . ?
C20 C19 C18 121.94(19) . . ?
C24 C19 C18 119.43(19) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H11 119.2 . . ?
C19 C20 H11 119.2 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H12 120.0 . . ?
C22 C21 H12 120.0 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H13 120.2 . . ?
C21 C22 H13 120.2 . . ?
C22 C23 C24 121.5(2) . . ?
C22 C23 H14 119.2 . . ?
C24 C23 H14 119.2 . . ?
C19 C24 C23 118.9(2) . . ?
C19 C24 C25 120.09(19) . . ?
C23 C24 C25 120.73(19) . . ?
C26 C25 C30 119.1(2) . . ?
C26 C25 C24 122.2(2) . . ?
C30 C25 C24 118.63(19) . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H15 119.5 . . ?
C25 C26 H15 119.5 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H16 120.1 . . ?
C28 C27 H16 120.1 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H17 119.9 . . ?
C27 C28 H17 119.9 . . ?
C28 C29 C30 121.2(2) . . ?
C28 C29 H18 119.4 . . ?
C30 C29 H18 119.4 . . ?
C29 C30 C25 118.43(19) . . ?
C29 C30 C17 121.7(2) . . ?
C25 C30 C17 119.65(19) . . ?

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 -0.2(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C3 C4 C5 C10 178.3(2) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C2 C1 C6 C7 -178.9(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C10 C5 C6 C1 -178.02(19) . . . . ?
C4 C5 C6 C7 179.11(19) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C1 C6 C7 C8 177.2(2) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 2.2(3) . . . . ?
C7 C8 C9 C14 -177.9(2) . . . . ?
C8 C9 C10 C11 176.38(19) . . . . ?
C14 C9 C10 C11 -3.5(3) . . . . ?
C8 C9 C10 C5 -3.0(3) . . . . ?
C14 C9 C10 C5 177.11(19) . . . . ?
C4 C5 C10 C9 -176.8(2) . . . . ?
C6 C5 C10 C9 1.6(3) . . . . ?
C4 C5 C10 C11 3.9(3) . . . . ?
C6 C5 C10 C11 -177.73(19) . . . . ?
C9 C10 C11 C12 7.0(3) . . . . ?
C5 C10 C11 C12 -173.7(2) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 -7.9(3) . . . . ?
C11 C12 C13 C18 177.5(2) . . . . ?
C12 C13 C14 C15 -166.93(19) . . . . ?
C18 C13 C14 C15 7.8(3) . . . . ?
C12 C13 C14 C9 11.1(3) . . . . ?
C18 C13 C14 C9 -174.22(19) . . . . ?
C10 C9 C14 C15 172.4(2) . . . . ?
C8 C9 C14 C15 -7.5(3) . . . . ?
C10 C9 C14 C13 -5.5(3) . . . . ?
C8 C9 C14 C13 174.6(2) . . . . ?
C13 C14 C15 C16 3.1(3) . . . . ?
C9 C14 C15 C16 -174.9(2) . . . . ?
C14 C15 C16 C17 -6.3(3) . . . . ?
C15 C16 C17 C18 -1.8(3) . . . . ?
C15 C16 C17 C30 175.9(2) . . . . ?
C16 C17 C18 C13 12.5(3) . . . . ?
C30 C17 C18 C13 -165.20(19) . . . . ?
C16 C17 C18 C19 -164.7(2) . . . . ?
C30 C17 C18 C19 17.6(3) . . . . ?
C14 C13 C18 C17 -15.6(3) . . . . ?
C12 C13 C18 C17 158.8(2) . . . . ?
C14 C13 C18 C19 161.5(2) . . . . ?
C12 C13 C18 C19 -24.1(3) . . . . ?
C17 C18 C19 C20 153.9(2) . . . . ?
C13 C18 C19 C20 -23.1(3) . . . . ?
C17 C18 C19 C24 -17.9(3) . . . . ?
C13 C18 C19 C24 165.0(2) . . . . ?
C24 C19 C20 C21 -4.1(3) . . . . ?
C18 C19 C20 C21 -176.0(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 2.4(3) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C20 C19 C24 C23 5.2(3) . . . . ?
C18 C19 C24 C23 177.4(2) . . . . ?
C20 C19 C24 C25 -169.1(2) . . . . ?
C18 C19 C24 C25 3.0(3) . . . . ?
C22 C23 C24 C19 -2.8(3) . . . . ?
C22 C23 C24 C25 171.6(2) . . . . ?
C19 C24 C25 C26 -170.8(2) . . . . ?
C23 C24 C25 C26 15.0(3) . . . . ?
C19 C24 C25 C30 12.1(3) . . . . ?
C23 C24 C25 C30 -162.1(2) . . . . ?
C30 C25 C26 C27 3.2(3) . . . . ?
C24 C25 C26 C27 -173.9(2) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 -2.3(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C28 C29 C30 C25 3.3(3) . . . . ?
C28 C29 C30 C17 -171.9(2) . . . . ?
C26 C25 C30 C29 -5.0(3) . . . . ?
C24 C25 C30 C29 172.19(19) . . . . ?
C26 C25 C30 C17 170.3(2) . . . . ?
C24 C25 C30 C17 -12.5(3) . . . . ?
C18 C17 C30 C29 172.7(2) . . . . ?
C16 C17 C30 C29 -4.9(3) . . . . ?
C18 C17 C30 C25 -2.4(3) . . . . ?
C16 C17 C30 C25 179.9(2) . . . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4

