# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_is_jp784
_database_code_depnum_ccdc_archive 'CCDC 2303232'
loop_
_audit_author_name
_audit_author_address
'Villinger A.'
;University of Rostock
Germany
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26'
_chemical_formula_sum            'C40 H26'
_chemical_formula_weight         506.61

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'

#==============================================================================

# CRYSTAL DATA

_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                   5.1374(2)
_cell_length_b                   19.8255(7)
_cell_length_c                   12.6832(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.0110(10)
_cell_angle_gamma                90
_cell_volume                     1291.01(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9420
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      30.46

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            42193
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_max         27.000
_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             2819
_reflns_number_gt                2221
_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

_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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0621P)²+0.6051P] 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         2819
_refine_ls_number_parameters     219
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.4436(3) 0.60868(8) 0.63964(12) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.3531(3) 0.61373(8) 0.74014(13) 0.0344(4) Uani 1 1 d . . . . .
H2 H 0.4289 0.5875 0.7958 0.041 Uiso 1 1 calc R U . . .
C3 C 0.1450(3) 0.65873(9) 0.75958(14) 0.0389(4) Uani 1 1 d . . . . .
H3 H 0.0829 0.6618 0.8291 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0307(3) 0.69782(8) 0.68225(15) 0.0378(4) Uani 1 1 d . . . . .
H4 H -0.1096 0.7268 0.6984 0.045 Uiso 1 1 calc R U . . .
C5 C 0.1210(3) 0.69513(8) 0.57819(14) 0.0345(4) Uani 1 1 d . . . . .
C6 C 0.0245(3) 0.73225(9) 0.48971(16) 0.0409(4) Uani 1 1 d . . . . .
H6 H -0.1153 0.7631 0.4972 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1320(4) 0.72378(9) 0.39383(16) 0.0436(5) Uani 1 1 d . . . . .
H7 H 0.0656 0.7493 0.3355 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3402(3) 0.67799(9) 0.37823(14) 0.0378(4) Uani 1 1 d . . . . .
H8 H 0.4117 0.6733 0.3105 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4372(3) 0.64046(8) 0.46202(13) 0.0303(4) Uani 1 1 d . . . . .
C10 C 0.3255(3) 0.65047(8) 0.56104(13) 0.0300(4) Uani 1 1 d . . . . .
C11 C 0.6443(3) 0.56918(7) 0.58493(12) 0.0266(3) Uani 1 1 d . . . . .
C12 C 0.6398(3) 0.58821(7) 0.47962(12) 0.0270(3) Uani 1 1 d . . . . .
C13 C 0.8153(3) 0.55882(7) 0.40700(12) 0.0268(3) Uani 1 1 d . . . . .
C14 C 0.8156(3) 0.57668(8) 0.29990(13) 0.0332(4) Uani 1 1 d . . . . .
H14 H 0.6919 0.6086 0.2734 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9917(3) 0.54894(9) 0.23195(13) 0.0353(4) Uani 1 1 d D . . . .
H15 H 0.9896 0.5622 0.1599 0.042 Uiso 0.5 1 calc R U P . .
C16 C 1.1700(3) 0.50203(8) 0.26947(12) 0.0316(4) Uani 1 1 d . . . . .
H16 H 1.2914 0.4836 0.2226 0.038 Uiso 1 1 calc R U . . .
C17 C 1.1770(3) 0.48082(7) 0.37499(11) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.9979(3) 0.50983(7) 0.44568(11) 0.0246(3) Uani 1 1 d . . . . .
C19A C 0.981(4) 0.5695(12) 0.1126(6) 0.0426(16) Uani 0.319(3) 1 d D U P A 1
C20A C 1.0262(15) 0.6471(3) 0.1070(5) 0.0532(15) Uani 0.319(3) 1 d . U P A 1
H20A H 1.0002 0.6624 0.0339 0.080 Uiso 0.319(3) 1 calc R U P A 1
H20B H 1.2044 0.6576 0.1318 0.080 Uiso 0.319(3) 1 calc R U P A 1
H20C H 0.9024 0.6702 0.1517 0.080 Uiso 0.319(3) 1 calc R U P A 1
C21A C 1.1871(17) 0.5373(4) 0.0496(5) 0.0679(18) Uani 0.319(3) 1 d . U P A 1
H21A H 1.1734 0.5539 -0.0232 0.102 Uiso 0.319(3) 1 calc R U P A 1
H21B H 1.1642 0.4883 0.0500 0.102 Uiso 0.319(3) 1 calc R U P A 1
H21C H 1.3590 0.5487 0.0805 0.102 Uiso 0.319(3) 1 calc R U P A 1
C22A C 0.7107(16) 0.5588(5) 0.0648(5) 0.0716(18) Uani 0.319(3) 1 d . U P A 1
H22A H 0.7136 0.5652 -0.0117 0.107 Uiso 0.319(3) 1 calc R U P A 1
H22B H 0.5907 0.5913 0.0951 0.107 Uiso 0.319(3) 1 calc R U P A 1
H22C H 0.6525 0.5129 0.0802 0.107 Uiso 0.319(3) 1 calc R U P A 1
C19B C 1.003(8) 0.572(2) 0.1143(12) 0.049(3) Uiso 0.181(3) 1 d D U P A 2
C20B C 0.950(3) 0.5078(6) 0.0434(10) 0.059(3) Uiso 0.181(3) 1 d . U P A 2
H20D H 1.0728 0.4720 0.0646 0.088 Uiso 0.181(3) 1 calc R U P A 2
H20E H 0.7714 0.4921 0.0525 0.088 Uiso 0.181(3) 1 calc R U P A 2
H20F H 0.9733 0.5194 -0.0308 0.088 Uiso 0.181(3) 1 calc R U P A 2
C21B C 0.825(3) 0.6251(8) 0.0848(12) 0.073(3) Uiso 0.181(3) 1 d . U P A 2
H21D H 0.6496 0.6130 0.1056 0.110 Uiso 0.181(3) 1 calc R U P A 2
H21E H 0.8796 0.6670 0.1204 0.110 Uiso 0.181(3) 1 calc R U P A 2
H21F H 0.8259 0.6317 0.0082 0.110 Uiso 0.181(3) 1 calc R U P A 2
C22B C 1.285(2) 0.5901(7) 0.0821(10) 0.058(3) Uiso 0.181(3) 1 d . U P A 2
H22D H 1.4039 0.5533 0.1028 0.087 Uiso 0.181(3) 1 calc R U P A 2
H22E H 1.2880 0.5966 0.0055 0.087 Uiso 0.181(3) 1 calc R U P A 2
H22F H 1.3416 0.6318 0.1177 0.087 Uiso 0.181(3) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_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 1.376(2) . ?
C1 C10 1.416(2) . ?
C1 C11 1.486(2) . ?
C2 C3 1.421(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(2) . ?
C4 H4 0.9500 . ?
C5 C10 1.397(2) . ?
C5 C6 1.417(3) . ?
C6 C7 1.364(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(2) . ?
C9 C12 1.480(2) . ?
C11 C12 1.387(2) . ?
C11 C17 1.432(2) 3_766 ?
C12 C13 1.435(2) . ?
C13 C14 1.404(2) . ?
C13 C18 1.426(2) . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.428(2) . ?
C17 C11 1.432(2) 3_766 ?
C18 C18 1.431(3) 3_766 ?
C19A C21A 1.49(2) . ?
C19A C22A 1.51(2) . ?
C19A C20A 1.56(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C19B C21B 1.43(4) . ?
C19B C22B 1.56(4) . ?
C19B C20B 1.58(5) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

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 117.35(15) . . ?
C2 C1 C11 137.19(15) . . ?
C10 C1 C11 105.46(13) . . ?
C1 C2 C3 119.17(16) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 122.59(16) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 120.09(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C10 C5 C4 116.24(16) . . ?
C10 C5 C6 116.76(16) . . ?
C4 C5 C6 127.01(16) . . ?
C7 C6 C5 120.05(16) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 122.22(17) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 119.43(16) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 117.59(15) . . ?
C8 C9 C12 136.76(15) . . ?
C10 C9 C12 105.64(13) . . ?
C5 C10 C9 123.95(15) . . ?
C5 C10 C1 124.55(15) . . ?
C9 C10 C1 111.49(14) . . ?
C12 C11 C17 121.23(13) . 3_766 ?
C12 C11 C1 108.55(13) . . ?
C17 C11 C1 130.21(14) 3_766 . ?
C11 C12 C13 121.22(14) . . ?
C11 C12 C9 108.85(13) . . ?
C13 C12 C9 129.93(14) . . ?
C14 C13 C18 118.80(14) . . ?
C14 C13 C12 122.74(14) . . ?
C18 C13 C12 118.46(13) . . ?
C15 C14 C13 121.66(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 119.58(15) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.77(15) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.88(14) . . ?
C16 C17 C11 122.76(14) . 3_766 ?
C18 C17 C11 118.36(13) . 3_766 ?
C13 C18 C17 119.29(13) . . ?
C13 C18 C18 120.28(17) . 3_766 ?
C17 C18 C18 120.43(17) . 3_766 ?
C21A C19A C22A 112.6(13) . . ?
C21A C19A C20A 106.7(11) . . ?
C22A C19A C20A 104.8(13) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21B C19B C22B 111(2) . . ?
C21B C19B C20B 110(2) . . ?
C22B C19B C20B 100(2) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 1.4(2) . . . . ?
C11 C1 C2 C3 -178.55(16) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C10 0.9(2) . . . . ?
C3 C4 C5 C6 -179.88(16) . . . . ?
C10 C5 C6 C7 -0.4(2) . . . . ?
C4 C5 C6 C7 -179.68(17) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C7 C8 C9 C12 178.50(17) . . . . ?
C4 C5 C10 C9 178.99(15) . . . . ?
C6 C5 C10 C9 -0.4(2) . . . . ?
C4 C5 C10 C1 0.3(2) . . . . ?
C6 C5 C10 C1 -179.08(14) . . . . ?
C8 C9 C10 C5 1.1(2) . . . . ?
C12 C9 C10 C5 -178.58(14) . . . . ?
C8 C9 C10 C1 179.96(14) . . . . ?
C12 C9 C10 C1 0.29(17) . . . . ?
C2 C1 C10 C5 -1.4(2) . . . . ?
C11 C1 C10 C5 178.56(14) . . . . ?
C2 C1 C10 C9 179.73(14) . . . . ?
C11 C1 C10 C9 -0.31(17) . . . . ?
C2 C1 C11 C12 -179.85(18) . . . . ?
C10 C1 C11 C12 0.19(16) . . . . ?
C2 C1 C11 C17 -0.1(3) . . . 3_766 ?
C10 C1 C11 C17 179.98(14) . . . 3_766 ?
C17 C11 C12 C13 -0.4(2) 3_766 . . . ?
C1 C11 C12 C13 179.40(13) . . . . ?
C17 C11 C12 C9 -179.83(13) 3_766 . . . ?
C1 C11 C12 C9 -0.02(16) . . . . ?
C8 C9 C12 C11 -179.72(18) . . . . ?
C10 C9 C12 C11 -0.16(16) . . . . ?
C8 C9 C12 C13 0.9(3) . . . . ?
C10 C9 C12 C13 -179.52(15) . . . . ?
C11 C12 C13 C14 179.76(14) . . . . ?
C9 C12 C13 C14 -1.0(2) . . . . ?
C11 C12 C13 C18 -0.7(2) . . . . ?
C9 C12 C13 C18 178.56(14) . . . . ?
C18 C13 C14 C15 -1.3(2) . . . . ?
C12 C13 C14 C15 178.19(15) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C15 C16 C17 C11 178.24(15) . . . 3_766 ?
C14 C13 C18 C17 0.6(2) . . . . ?
C12 C13 C18 C17 -178.97(13) . . . . ?
C14 C13 C18 C18 -179.67(16) . . . 3_766 ?
C12 C13 C18 C18 0.8(2) . . . 3_766 ?
C16 C17 C18 C13 0.7(2) . . . . ?
C11 C17 C18 C13 -178.89(13) 3_766 . . . ?
C16 C17 C18 C18 -179.03(16) . . . 3_766 ?
C11 C17 C18 C18 1.3(2) 3_766 . . 3_766 ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.045

