# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_ic16962
_database_code_depnum_ccdc_archive 'CCDC 1513746'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 S2'
_chemical_formula_weight         568.71

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5051(7)
_cell_length_b                   8.6296(7)
_cell_length_c                   11.6509(11)
_cell_angle_alpha                73.729(5)
_cell_angle_beta                 77.669(4)
_cell_angle_gamma                77.532(6)
_cell_volume                     697.78(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12387
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9368
_exptl_absorpt_correction_T_max  0.9891
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12387
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3193
_reflns_number_gt                2024
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0955P)²+0.3259P] 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         3193
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1647
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.21303(11) 0.26704(10) 0.22026(7) 0.0497(3) Uani 1 1 d . . .
C1 C 0.4330(3) 0.5929(3) 0.3868(2) 0.0329(6) Uani 1 1 d . . .
C2 C 0.3885(3) 0.4325(3) 0.4504(2) 0.0330(6) Uani 1 1 d . . .
C3 C 0.4587(3) 0.3425(3) 0.5628(2) 0.0334(6) Uani 1 1 d . . .
C4 C 0.3898(3) 0.1860(3) 0.6034(2) 0.0337(6) Uani 1 1 d . . .
C5 C 0.4042(4) 0.0533(3) 0.7040(3) 0.0389(7) Uani 1 1 d . . .
H5 H 0.4664 0.0552 0.7664 0.047 Uiso 1 1 calc R . .
C6 C 0.3256(4) -0.0820(4) 0.7112(3) 0.0405(7) Uani 1 1 d . . .
H6 H 0.3368 -0.1734 0.7789 0.049 Uiso 1 1 calc R . .
C7 C 0.2318(4) -0.0871(4) 0.6227(3) 0.0411(7) Uani 1 1 d . . .
H7 H 0.1810 -0.1816 0.6292 0.049 Uiso 1 1 calc R . .
C8 C 0.2122(4) 0.0470(3) 0.5239(3) 0.0385(7) Uani 1 1 d . . .
H8 H 0.1460 0.0456 0.4633 0.046 Uiso 1 1 calc R . .
C9 C 0.2890(3) 0.1810(3) 0.5149(2) 0.0339(6) Uani 1 1 d . . .
C10 C 0.2844(3) 0.3379(3) 0.4226(2) 0.0338(6) Uani 1 1 d . . .
C11 C 0.1717(4) 0.3790(3) 0.3263(3) 0.0363(6) Uani 1 1 d . . .
C12 C 0.0154(3) 0.5045(3) 0.3084(2) 0.0354(6) Uani 1 1 d U . .
H12 H -0.0348 0.5787 0.3584 0.042 Uiso 1 1 calc R . .
C13 C -0.0543(4) 0.5028(4) 0.2057(3) 0.0526(8) Uani 1 1 d U . .
H13 H -0.1567 0.5796 0.1777 0.063 Uiso 1 1 calc R . .
C14 C 0.0355(5) 0.3840(4) 0.1504(3) 0.0535(9) Uani 1 1 d . . .
H14 H 0.0034 0.3675 0.0806 0.064 Uiso 1 1 calc R . .
C15 C 0.3659(3) 0.6827(3) 0.2708(2) 0.0344(6) Uani 1 1 d . . .
C16 C 0.4412(4) 0.6330(4) 0.1656(3) 0.0410(7) Uani 1 1 d . . .
H16 H 0.5372 0.5408 0.1674 0.049 Uiso 1 1 calc R . .
C17 C 0.3789(4) 0.7158(5) 0.0570(3) 0.0545(9) Uani 1 1 d . . .
H17 H 0.4318 0.6803 -0.0149 0.065 Uiso 1 1 calc R . .
C18 C 0.2393(5) 0.8502(4) 0.0543(3) 0.0568(9) Uani 1 1 d . . .
H18 H 0.1972 0.9084 -0.0198 0.068 Uiso 1 1 calc R . .
C19 C 0.1616(4) 0.8996(4) 0.1592(3) 0.0493(8) Uani 1 1 d . . .
H19 H 0.0642 0.9907 0.1576 0.059 Uiso 1 1 calc R . .
C20 C 0.2247(4) 0.8173(4) 0.2664(3) 0.0422(7) Uani 1 1 d . . .
H20 H 0.1711 0.8529 0.3382 0.051 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C14 1.697(3) . ?
S1 C11 1.712(3) . ?
C1 C3 1.377(4) 2_666 ?
C1 C2 1.448(4) . ?
C1 C15 1.490(4) . ?
C2 C10 1.384(4) . ?
C2 C3 1.464(4) . ?
C3 C1 1.377(4) 2_666 ?
C3 C4 1.468(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.417(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.383(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.369(4) . ?
C9 C10 1.473(4) . ?
C10 C11 1.467(4) . ?
C11 C12 1.422(4) . ?
C12 C13 1.409(4) . ?
C13 C14 1.343(5) . ?
C15 C16 1.378(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.383(5) . ?
C18 C19 1.376(5) . ?
C19 C20 1.379(4) . ?

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
C14 S1 C11 92.59(15) . . ?
C3 C1 C2 117.4(2) 2_666 . ?
C3 C1 C15 121.7(2) 2_666 . ?
C2 C1 C15 120.9(2) . . ?
C10 C2 C1 130.5(2) . . ?
C10 C2 C3 108.6(2) . . ?
C1 C2 C3 120.9(2) . . ?
C1 C3 C2 121.8(2) 2_666 . ?
C1 C3 C4 131.0(3) 2_666 . ?
C2 C3 C4 107.3(2) . . ?
C5 C4 C9 118.8(3) . . ?
C5 C4 C3 134.2(3) . . ?
C9 C4 C3 107.1(2) . . ?
C6 C5 C4 118.7(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C7 C8 119.6(3) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C4 121.5(3) . . ?
C8 C9 C10 130.1(2) . . ?
C4 C9 C10 108.4(2) . . ?
C2 C10 C11 129.6(2) . . ?
C2 C10 C9 108.5(2) . . ?
C11 C10 C9 121.7(2) . . ?
C12 C11 C10 127.9(3) . . ?
C12 C11 S1 110.6(2) . . ?
C10 C11 S1 121.5(2) . . ?
C13 C12 C11 110.1(3) . . ?
C14 C13 C12 114.8(3) . . ?
C13 C14 S1 111.9(2) . . ?
C16 C15 C20 118.6(3) . . ?
C16 C15 C1 120.6(2) . . ?
C20 C15 C1 120.8(2) . . ?
C15 C16 C17 121.0(3) . . ?
C18 C17 C16 119.5(3) . . ?
C19 C18 C17 119.9(3) . . ?
C18 C19 C20 120.2(3) . . ?
C19 C20 C15 120.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_ic16733
_database_code_depnum_ccdc_archive 'CCDC 1513747'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H32'
_chemical_formula_weight         584.72

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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

_cell_length_a                   16.8864(4)
_cell_length_b                   7.4906(2)
_cell_length_c                   24.7447(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3129.94(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17367
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17367
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7089
_reflns_number_gt                5474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0821P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0307(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(8)
_refine_ls_number_reflns         7089
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46550(11) 0.7925(3) 0.08865(9) 0.0285(5) Uani 1 1 d . . .
C2 C 0.41615(12) 0.6517(3) 0.10288(8) 0.0275(4) Uani 1 1 d . . .
C3 C 0.35134(11) 0.5674(3) 0.07413(8) 0.0278(4) Uani 1 1 d . . .
C4 C 0.31566(11) 0.4237(3) 0.09791(8) 0.0281(4) Uani 1 1 d . . .
C5 C 0.24884(11) 0.3114(3) 0.07950(9) 0.0291(4) Uani 1 1 d . . .
C6 C 0.20296(12) 0.3085(3) 0.03313(9) 0.0333(5) Uani 1 1 d . . .
H6 H 0.2135 0.3879 0.0041 0.040 Uiso 1 1 calc R . .
C7 C 0.14079(13) 0.1858(3) 0.03008(9) 0.0368(5) Uani 1 1 d . . .
H7 H 0.1088 0.1830 -0.0015 0.044 Uiso 1 1 calc R . .
C8 C 0.12461(13) 0.0688(3) 0.07160(10) 0.0385(5) Uani 1 1 d . . .
H8 H 0.0809 -0.0105 0.0688 0.046 Uiso 1 1 calc R . .
C9 C 0.17186(11) 0.0659(3) 0.11759(9) 0.0343(5) Uani 1 1 d . . .
H9 H 0.1621 -0.0174 0.1458 0.041 Uiso 1 1 calc R . .
C10 C 0.23371(11) 0.1876(3) 0.12146(9) 0.0290(4) Uani 1 1 d . . .
C11 C 0.29170(11) 0.2133(3) 0.16446(10) 0.0280(4) Uani 1 1 d . . .
C12 C 0.34012(11) 0.3551(3) 0.15070(8) 0.0285(4) Uani 1 1 d . . .
C13 C 0.40459(11) 0.4392(3) 0.17942(8) 0.0285(4) Uani 1 1 d . . .
C14 C 0.44073(11) 0.5823(3) 0.15598(8) 0.0280(4) Uani 1 1 d . . .
C15 C 0.50787(11) 0.6923(3) 0.17393(9) 0.0289(4) Uani 1 1 d . . .
C16 C 0.55353(12) 0.6974(3) 0.22057(9) 0.0330(5) Uani 1 1 d . . .
H16 H 0.5419 0.6207 0.2501 0.040 Uiso 1 1 calc R . .
C17 C 0.61677(12) 0.8173(3) 0.22336(9) 0.0367(5) Uani 1 1 d . . .
H17 H 0.6494 0.8183 0.2546 0.044 Uiso 1 1 calc R . .
C18 C 0.63285(13) 0.9343(3) 0.18164(10) 0.0389(5) Uani 1 1 d . . .
H18 H 0.6765 1.0138 0.1845 0.047 Uiso 1 1 calc R . .
C19 C 0.58609(12) 0.9372(3) 0.13566(9) 0.0345(5) Uani 1 1 d . . .
H19 H 0.5965 1.0194 0.1073 0.041 Uiso 1 1 calc R . .
C20 C 0.52327(11) 0.8164(3) 0.13203(8) 0.0286(4) Uani 1 1 d . . .
C21 C 0.46599(11) 0.9042(3) 0.03958(8) 0.0287(4) Uani 1 1 d . . .
C22 C 0.53053(12) 0.8988(3) 0.00451(9) 0.0329(5) Uani 1 1 d . . .
H22 H 0.5746 0.8251 0.0129 0.039 Uiso 1 1 calc R . .
C23 C 0.53107(12) 0.9998(3) -0.04243(9) 0.0346(5) Uani 1 1 d . . .
H23 H 0.5755 0.9933 -0.0659 0.042 Uiso 1 1 calc R . .
C24 C 0.46823(13) 1.1101(3) -0.05597(9) 0.0369(5) Uani 1 1 d . . .
C25 C 0.40453(13) 1.1191(3) -0.01999(9) 0.0375(5) Uani 1 1 d . . .
H25 H 0.3611 1.1954 -0.0280 0.045 Uiso 1 1 calc R . .
C26 C 0.40345(12) 1.0191(3) 0.02707(9) 0.0343(5) Uani 1 1 d . . .
H26 H 0.3598 1.0287 0.0511 0.041 Uiso 1 1 calc R . .
C27 C 0.46881(17) 1.2181(4) -0.10777(14) 0.0579(8) Uani 1 1 d . . .
H27A H 0.4212 1.2926 -0.1094 0.087 Uiso 1 1 calc R . .
H27B H 0.4697 1.1371 -0.1389 0.087 Uiso 1 1 calc R . .
H27C H 0.5159 1.2945 -0.1085 0.087 Uiso 1 1 calc R . .
C28 C 0.32616(11) 0.6348(3) 0.02034(9) 0.0288(4) Uani 1 1 d . . .
C29 C 0.37227(12) 0.6029(3) -0.02517(8) 0.0329(5) Uani 1 1 d . . .
H29 H 0.4202 0.5375 -0.0220 0.040 Uiso 1 1 calc R . .
C30 C 0.34850(13) 0.6662(3) -0.07508(10) 0.0405(5) Uani 1 1 d . . .
H30 H 0.3803 0.6439 -0.1060 0.049 Uiso 1 1 calc R . .
C31 C 0.27911(15) 0.7613(3) -0.08040(13) 0.0444(7) Uani 1 1 d . . .
H31 H 0.2630 0.8036 -0.1149 0.053 Uiso 1 1 calc R . .
C32 C 0.23303(14) 0.7950(3) -0.03536(11) 0.0419(6) Uani 1 1 d . . .
H32 H 0.1853 0.8609 -0.0389 0.050 Uiso 1 1 calc R . .
C33 C 0.25628(13) 0.7329(3) 0.01479(12) 0.0345(6) Uani 1 1 d . . .
H33 H 0.2246 0.7571 0.0457 0.041 Uiso 1 1 calc R . .
C34 C 0.29124(11) 0.1001(3) 0.21373(8) 0.0286(4) Uani 1 1 d . . .
C35 C 0.22592(11) 0.1018(3) 0.24766(9) 0.0333(5) Uani 1 1 d . . .
H35 H 0.1815 0.1736 0.2385 0.040 Uiso 1 1 calc R . .
C36 C 0.22390(12) 0.0017(3) 0.29436(9) 0.0364(5) Uani 1 1 d . . .
H36 H 0.1786 0.0072 0.3171 0.044 Uiso 1 1 calc R . .
C37 C 0.28744(13) -0.1076(3) 0.30883(9) 0.0361(5) Uani 1 1 d . . .
C38 C 0.35192(13) -0.1132(3) 0.27393(9) 0.0381(5) Uani 1 1 d . . .
H38 H 0.3957 -0.1877 0.2825 0.046 Uiso 1 1 calc R . .
C39 C 0.35388(12) -0.0130(3) 0.22704(9) 0.0332(5) Uani 1 1 d . . .
H39 H 0.3983 -0.0212 0.2037 0.040 Uiso 1 1 calc R . .
C40 C 0.28531(15) -0.2157(4) 0.36020(13) 0.0518(7) Uani 1 1 d . . .
H40A H 0.2572 -0.1485 0.3883 0.078 Uiso 1 1 calc R . .
H40B H 0.3396 -0.2401 0.3722 0.078 Uiso 1 1 calc R . .
H40C H 0.2578 -0.3287 0.3535 0.078 Uiso 1 1 calc R . .
C41 C 0.43060(11) 0.3713(3) 0.23343(9) 0.0301(4) Uani 1 1 d . . .
C42 C 0.38616(12) 0.4071(3) 0.27917(9) 0.0356(5) Uani 1 1 d . . .
H42 H 0.3384 0.4735 0.2761 0.043 Uiso 1 1 calc R . .
C43 C 0.41074(15) 0.3470(3) 0.32928(10) 0.0459(6) Uani 1 1 d . . .
H43 H 0.3799 0.3724 0.3605 0.055 Uiso 1 1 calc R . .
C44 C 0.48036(17) 0.2496(4) 0.33410(15) 0.0498(8) Uani 1 1 d . . .
H44 H 0.4971 0.2072 0.3684 0.060 Uiso 1 1 calc R . .
C45 C 0.52499(14) 0.2150(4) 0.28872(12) 0.0443(6) Uani 1 1 d . . .
H45 H 0.5730 0.1497 0.2919 0.053 Uiso 1 1 calc R . .
C46 C 0.50040(13) 0.2749(3) 0.23833(12) 0.0366(6) Uani 1 1 d . . .
H46 H 0.5314 0.2498 0.2072 0.044 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.390(3) . ?
C1 C20 1.461(3) . ?
C1 C21 1.474(3) . ?
C2 C3 1.450(3) . ?
C2 C14 1.473(3) . ?
C3 C4 1.367(3) . ?
C3 C28 1.486(3) . ?
C4 C12 1.463(3) . ?
C4 C5 1.479(3) . ?
C5 C6 1.385(3) . ?
C5 C10 1.416(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.378(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.389(3) . ?
C10 C11 1.459(3) . ?
C11 C12 1.383(3) . ?
C11 C34 1.485(3) . ?
C12 C13 1.445(3) . ?
C13 C14 1.363(3) . ?
C13 C41 1.496(3) . ?
C14 C15 1.470(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.416(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.398(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.386(3) . ?
C24 C25 1.398(3) . ?
C24 C27 1.516(4) . ?
C25 C26 1.385(3) . ?
C28 C29 1.390(3) . ?
C28 C33 1.397(3) . ?
C29 C30 1.382(3) . ?
C30 C31 1.378(3) . ?
C31 C32 1.382(4) . ?
C32 C33 1.382(4) . ?
C34 C35 1.386(3) . ?
C34 C39 1.395(3) . ?
C35 C36 1.378(3) . ?
C36 C37 1.397(3) . ?
C37 C38 1.390(3) . ?
C37 C40 1.507(4) . ?
C38 C39 1.382(3) . ?
C41 C42 1.384(3) . ?
C41 C46 1.388(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.389(4) . ?
C44 C45 1.377(5) . ?
C45 C46 1.388(4) . ?

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 C20 107.87(18) . . ?
C2 C1 C21 130.0(2) . . ?
C20 C1 C21 122.13(17) . . ?
C1 C2 C3 131.22(19) . . ?
C1 C2 C14 108.97(18) . . ?
C3 C2 C14 119.78(18) . . ?
C4 C3 C2 117.68(18) . . ?
C4 C3 C28 121.82(18) . . ?
C2 C3 C28 120.50(17) . . ?
C3 C4 C12 122.44(18) . . ?
C3 C4 C5 130.64(18) . . ?
C12 C4 C5 106.91(16) . . ?
C6 C5 C10 119.75(19) . . ?
C6 C5 C4 133.73(19) . . ?
C10 C5 C4 106.51(17) . . ?
C5 C6 C7 118.4(2) . . ?
C8 C7 C6 121.8(2) . . ?
C7 C8 C9 120.43(19) . . ?
C10 C9 C8 118.6(2) . . ?
C9 C10 C5 120.98(19) . . ?
C9 C10 C11 129.9(2) . . ?
C5 C10 C11 109.10(16) . . ?
C12 C11 C10 108.58(19) . . ?
C12 C11 C34 130.07(19) . . ?
C10 C11 C34 121.33(17) . . ?
C11 C12 C13 131.2(2) . . ?
C11 C12 C4 108.81(18) . . ?
C13 C12 C4 119.93(17) . . ?
C14 C13 C12 118.09(18) . . ?
C14 C13 C41 121.07(18) . . ?
C12 C13 C41 120.84(17) . . ?
C13 C14 C15 131.11(19) . . ?
C13 C14 C2 122.08(18) . . ?
C15 C14 C2 106.79(17) . . ?
C16 C15 C20 119.22(18) . . ?
C16 C15 C14 134.01(19) . . ?
C20 C15 C14 106.76(17) . . ?
C15 C16 C17 118.9(2) . . ?
C18 C17 C16 121.4(2) . . ?
C17 C18 C19 120.79(19) . . ?
C18 C19 C20 118.4(2) . . ?
C19 C20 C15 121.17(19) . . ?
C19 C20 C1 129.26(19) . . ?
C15 C20 C1 109.57(16) . . ?
C22 C21 C26 118.09(18) . . ?
C22 C21 C1 120.04(17) . . ?
C26 C21 C1 121.86(18) . . ?
C23 C22 C21 120.74(19) . . ?
C24 C23 C22 121.51(19) . . ?
C23 C24 C25 117.7(2) . . ?
C23 C24 C27 121.2(2) . . ?
C25 C24 C27 121.2(2) . . ?
C26 C25 C24 121.3(2) . . ?
C25 C26 C21 120.65(19) . . ?
C29 C28 C33 118.9(2) . . ?
C29 C28 C3 120.48(17) . . ?
C33 C28 C3 120.6(2) . . ?
C30 C29 C28 120.16(19) . . ?
C31 C30 C29 120.6(2) . . ?
C30 C31 C32 119.7(3) . . ?
C33 C32 C31 120.2(2) . . ?
C32 C33 C28 120.3(2) . . ?
C35 C34 C39 117.78(18) . . ?
C35 C34 C11 119.75(17) . . ?
C39 C34 C11 122.45(18) . . ?
C36 C35 C34 121.51(19) . . ?
C35 C36 C37 121.0(2) . . ?
C38 C37 C36 117.4(2) . . ?
C38 C37 C40 121.8(2) . . ?
C36 C37 C40 120.9(2) . . ?
C39 C38 C37 121.6(2) . . ?
C38 C39 C34 120.7(2) . . ?
C42 C41 C46 119.3(2) . . ?
C42 C41 C13 120.35(17) . . ?
C46 C41 C13 120.3(2) . . ?
C43 C42 C41 120.5(2) . . ?
C42 C43 C44 120.2(3) . . ?
C45 C44 C43 119.5(3) . . ?
C44 C45 C46 120.5(2) . . ?
C41 C46 C45 120.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_ic16772
_database_code_depnum_ccdc_archive 'CCDC 1513748'
_audit_update_record             
;
2016-11-01 deposited with the CCDC.
2016-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H28'
_chemical_formula_weight         556.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5970(4)
_cell_length_b                   8.9994(4)
_cell_length_c                   11.0344(5)
_cell_angle_alpha                78.931(2)
_cell_angle_beta                 75.805(2)
_cell_angle_gamma                83.409(2)
_cell_volume                     715.95(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10507
_cell_measurement_theta_min      1.93
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9699
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10507
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3262
_reflns_number_gt                2038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0682P)²+0.0178P] 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         3262
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0678(2) 0.92153(17) 0.10994(13) 0.0332(4) Uani 1 1 d . . .
C2 C 0.9569(2) 0.85232(17) 0.06087(14) 0.0336(4) Uani 1 1 d . . .
C3 C 0.8875(2) 0.69970(18) 0.09980(14) 0.0341(4) Uani 1 1 d . . .
C4 C 0.9000(2) 0.58199(18) 0.19936(15) 0.0387(4) Uani 1 1 d . . .
H4 H 0.9616 0.5925 0.2622 0.046 Uiso 1 1 calc R . .
C5 C 0.8203(2) 0.44756(18) 0.20563(15) 0.0400(4) Uani 1 1 d . . .
H5 H 0.8289 0.3659 0.2732 0.048 Uiso 1 1 calc R . .
C6 C 0.7291(2) 0.43106(19) 0.11526(15) 0.0401(4) Uani 1 1 d . . .
H6 H 0.6779 0.3379 0.1206 0.048 Uiso 1 1 calc R . .
C7 C 0.7121(2) 0.54942(18) 0.01721(15) 0.0381(4) Uani 1 1 d . . .
H7 H 0.6483 0.5388 -0.0444 0.046 Uiso 1 1 calc R . .
C8 C 0.7894(2) 0.68340(18) 0.01048(14) 0.0340(4) Uani 1 1 d . . .
C9 C 0.7860(2) 0.82523(18) -0.08043(14) 0.0335(4) Uani 1 1 d . . .
C10 C 0.8875(2) 0.92573(18) -0.04998(14) 0.0333(4) Uani 1 1 d . . .
C11 C 1.1409(2) 0.84119(17) 0.22065(14) 0.0330(4) Uani 1 1 d . . .
C12 C 1.0629(2) 0.86785(19) 0.34279(15) 0.0408(4) Uani 1 1 d . . .
H12 H 0.9627 0.9409 0.3571 0.049 Uiso 1 1 calc R . .
C13 C 1.1309(2) 0.7881(2) 0.44388(15) 0.0490(5) Uani 1 1 d . . .
H13 H 1.0770 0.8069 0.5273 0.059 Uiso 1 1 calc R . .
C14 C 1.2758(3) 0.6818(2) 0.42464(17) 0.0518(5) Uani 1 1 d . . .
H14 H 1.3210 0.6270 0.4946 0.062 Uiso 1 1 calc R . .
C15 C 1.3553(2) 0.65496(19) 0.30351(16) 0.0453(4) Uani 1 1 d . . .
H15 H 1.4563 0.5825 0.2896 0.054 Uiso 1 1 calc R . .
C16 C 1.2873(2) 0.73409(18) 0.20248(15) 0.0384(4) Uani 1 1 d . . .
H16 H 1.3416 0.7148 0.1193 0.046 Uiso 1 1 calc R . .
C17 C 0.6802(2) 0.84472(18) -0.17969(14) 0.0341(4) Uani 1 1 d . . .
C18 C 0.7239(2) 0.75218(19) -0.27196(15) 0.0411(4) Uani 1 1 d . . .
H18 H 0.8229 0.6774 -0.2718 0.049 Uiso 1 1 calc R . .
C19 C 0.6245(3) 0.7678(2) -0.36419(15) 0.0470(5) Uani 1 1 d . . .
H19 H 0.6574 0.7057 -0.4279 0.056 Uiso 1 1 calc R . .
C20 C 0.4784(2) 0.8734(2) -0.36331(16) 0.0478(5) Uani 1 1 d . . .
H20 H 0.4097 0.8835 -0.4261 0.057 Uiso 1 1 calc R . .
C21 C 0.4314(2) 0.9645(2) -0.27166(16) 0.0462(5) Uani 1 1 d . . .
H21 H 0.3304 1.0373 -0.2711 0.055 Uiso 1 1 calc R . .
C22 C 0.5320(2) 0.94963(19) -0.18029(15) 0.0397(4) Uani 1 1 d . . .
H22 H 0.4987 1.0124 -0.1171 0.048 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.365(2) . ?
C1 C10 1.446(2) 2_775 ?
C1 C11 1.492(2) . ?
C2 C10 1.462(2) . ?
C2 C3 1.476(2) . ?
C3 C4 1.385(2) . ?
C3 C8 1.411(2) . ?
C4 C5 1.396(2) . ?
C5 C6 1.384(2) . ?
C6 C7 1.384(2) . ?
C7 C8 1.383(2) . ?
C8 C9 1.466(2) . ?
C9 C10 1.389(2) . ?
C9 C17 1.4837(19) . ?
C10 C1 1.446(2) 2_775 ?
C11 C12 1.387(2) . ?
C11 C16 1.388(2) . ?
C12 C13 1.384(2) . ?
C13 C14 1.376(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.382(2) . ?
C17 C22 1.384(2) . ?
C17 C18 1.392(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.375(2) . ?
C20 C21 1.377(2) . ?
C21 C22 1.386(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 117.57(14) . 2_775 ?
C2 C1 C11 120.89(14) . . ?
C10 C1 C11 121.53(12) 2_775 . ?
C1 C2 C10 122.39(14) . . ?
C1 C2 C3 130.56(15) . . ?
C10 C2 C3 107.03(12) . . ?
C4 C3 C8 119.54(14) . . ?
C4 C3 C2 133.88(13) . . ?
C8 C3 C2 106.58(13) . . ?
C3 C4 C5 118.73(14) . . ?
C6 C5 C4 121.24(15) . . ?
C5 C6 C7 120.43(15) . . ?
C8 C7 C6 118.84(14) . . ?
C7 C8 C3 121.16(14) . . ?
C7 C8 C9 129.38(13) . . ?
C3 C8 C9 109.45(13) . . ?
C10 C9 C8 107.84(13) . . ?
C10 C9 C17 130.89(14) . . ?
C8 C9 C17 121.23(12) . . ?
C9 C10 C1 130.97(14) . 2_775 ?
C9 C10 C2 109.00(14) . . ?
C1 C10 C2 120.02(12) 2_775 . ?
C12 C11 C16 118.76(14) . . ?
C12 C11 C1 121.58(14) . . ?
C16 C11 C1 119.64(14) . . ?
C13 C12 C11 120.08(16) . . ?
C14 C13 C12 120.61(17) . . ?
C13 C14 C15 119.88(16) . . ?
C14 C15 C16 119.61(17) . . ?
C15 C16 C11 121.06(15) . . ?
C22 C17 C18 118.28(14) . . ?
C22 C17 C9 121.48(14) . . ?
C18 C17 C9 120.18(14) . . ?
C19 C18 C17 120.74(16) . . ?
C20 C19 C18 119.94(16) . . ?
C19 C20 C21 120.16(15) . . ?
C20 C21 C22 119.80(17) . . ?
C17 C22 C21 121.06(16) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.071
