# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Dawn2
_database_code_depnum_ccdc_archive 'CCDC 2280653'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_Dawn2               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: The crystal was a very small, weakly scattering twin. 
This is the best data that could be obtained, even at low 
temperature with a Cu microfocus source.  There is no doubt 
that the structure is correct and confirms the compound.
Ellipsoid shapes are reasonable.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H24 O2'
_chemical_formula_sum            'C29 H24 O2'
_chemical_formula_weight         404.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.8235(11)
_cell_length_b                   11.4469(12)
_cell_length_c                   20.836(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.564(10)
_cell_angle_gamma                90
_cell_volume                     2068.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    1325
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      62.58
_exptl_crystal_description       lath
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.625
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19834
_diffrn_reflns_av_unetI/netI     0.4866
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.317
_diffrn_reflns_theta_max         64.206
_diffrn_reflns_theta_full        64.206
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             19834
_reflns_number_gt                6666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Refined as a 2-component twin vs. an HKLF 5 file. The BASF 
parameter refined to 0.21517.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         19834
_refine_ls_number_parameters     284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2890
_refine_ls_R_factor_gt           0.1384
_refine_ls_wR_factor_ref         0.5260
_refine_ls_wR_factor_gt          0.3860
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_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
O1 O 0.3061(10) 0.4527(7) 0.8685(4) 0.049(2) Uani 1 1 d . . . . .
O2 O 0.7826(11) 0.8231(7) 0.5440(4) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.5823(14) 0.5291(9) 0.6811(6) 0.040(3) Uani 1 1 d . . . . .
C2 C 0.4958(14) 0.5526(9) 0.7345(6) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.4384(15) 0.4746(10) 0.7765(7) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.448885 0.394266 0.772305 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3659(14) 0.5215(10) 0.8241(6) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.3542(15) 0.6412(10) 0.8328(7) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.307873 0.669843 0.866185 0.057 Uiso 1 1 calc R U . . .
C6 C 0.4110(15) 0.7174(10) 0.7920(7) 0.045(3) Uani 1 1 d . . . . .
H6 H 0.402494 0.797714 0.797289 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4816(14) 0.6725(10) 0.7427(7) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.5571(14) 0.7333(9) 0.6953(6) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.5720(16) 0.8503(10) 0.6812(7) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.530501 0.906731 0.705014 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6486(16) 0.8840(10) 0.6316(7) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.661547 0.962748 0.623132 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7051(15) 0.8000(10) 0.5950(7) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.6912(14) 0.6810(10) 0.6070(7) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.727587 0.625555 0.580952 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6218(14) 0.6470(9) 0.6587(6) 0.041(3) Uani 1 1 d . . . . .
C14 C 0.6094(14) 0.4232(10) 0.6563(6) 0.041(3) Uani 1 1 d . . . . .
C15 C 0.5103(15) 0.3132(10) 0.6592(7) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.407815 0.334592 0.667152 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4999(15) 0.2664(10) 0.5889(7) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.487396 0.182217 0.587482 0.058 Uiso 1 1 calc R U . . .
H16B H 0.414577 0.301973 0.559388 0.058 Uiso 1 1 calc R U . . .
C17 C 0.6535(14) 0.3020(9) 0.5718(6) 0.042(3) Uani 1 1 d . . . . .
C18 C 0.7323(16) 0.2548(10) 0.5249(6) 0.046(3) Uani 1 1 d . . . . .
H18 H 0.686177 0.197258 0.496349 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8775(14) 0.2940(10) 0.5216(6) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.929206 0.264135 0.490095 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9491(14) 0.3805(9) 0.5662(6) 0.043(3) Uani 1 1 d . . . . .
C21 C 1.1020(16) 0.4173(10) 0.5639(7) 0.052(4) Uani 1 1 d . . . . .
H21 H 1.152777 0.387605 0.532071 0.062 Uiso 1 1 calc R U . . .
C22 C 1.1738(15) 0.4960(10) 0.6082(7) 0.049(3) Uani 1 1 d . . . . .
H22 H 1.272980 0.520988 0.605866 0.058 Uiso 1 1 calc R U . . .
C23 C 1.0997(15) 0.5400(10) 0.6574(7) 0.047(3) Uani 1 1 d . . . . .
H23 H 1.152476 0.589393 0.689286 0.057 Uiso 1 1 calc R U . . .
C24 C 0.9512(14) 0.5103(10) 0.6584(6) 0.041(3) Uani 1 1 d . . . . .
H24 H 0.901690 0.542780 0.689900 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8694(14) 0.4303(9) 0.6120(6) 0.044(3) Uani 1 1 d . . . . .
C26 C 0.7169(14) 0.3930(9) 0.6124(6) 0.043(3) Uani 1 1 d . . . . .
C27 C 0.5840(15) 0.2221(9) 0.7085(6) 0.045(3) Uani 1 1 d . . . . .
H27A H 0.677020 0.193600 0.696284 0.067 Uiso 1 1 calc R U . . .
H27B H 0.513611 0.158400 0.709274 0.067 Uiso 1 1 calc R U . . .
H27C H 0.607882 0.256928 0.751100 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3222(16) 0.3300(10) 0.8622(7) 0.049(3) Uani 1 1 d . . . . .
H28A H 0.286371 0.307610 0.817581 0.073 Uiso 1 1 calc R U . . .
H28B H 0.262372 0.290674 0.889708 0.073 Uiso 1 1 calc R U . . .
H28C H 0.428742 0.308843 0.874978 0.073 Uiso 1 1 calc R U . . .
C29 C 0.7945(17) 0.9426(11) 0.5251(7) 0.056(4) Uani 1 1 d . . . . .
H29A H 0.693460 0.972675 0.508344 0.084 Uiso 1 1 calc R U . . .
H29B H 0.856830 0.947407 0.491997 0.084 Uiso 1 1 calc R U . . .
H29C H 0.841138 0.987684 0.562394 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.390(16) . ?
O1 C28 1.420(14) . ?
O2 C11 1.390(17) . ?
O2 C29 1.432(14) . ?
C1 C14 1.356(17) . ?
C1 C2 1.484(19) . ?
C1 C13 1.490(16) . ?
C2 C7 1.391(16) . ?
C2 C3 1.407(18) . ?
C3 C4 1.385(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(16) . ?
C5 C6 1.375(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(19) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(19) . ?
C8 C9 1.382(16) . ?
C8 C13 1.430(18) . ?
C9 C10 1.39(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(17) . ?
C12 C13 1.388(18) . ?
C12 H12 0.9300 . ?
C14 C26 1.474(19) . ?
C14 C15 1.541(17) . ?
C15 C27 1.524(18) . ?
C15 C16 1.546(19) . ?
C15 H15 0.9800 . ?
C16 C17 1.519(18) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C26 1.393(17) . ?
C17 C18 1.407(18) . ?
C18 C19 1.371(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.424(17) . ?
C19 H19 0.9300 . ?
C20 C25 1.406(18) . ?
C20 C21 1.422(19) . ?
C21 C22 1.360(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.427(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.413(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C28 116.3(10) . . ?
C11 O2 C29 117.6(10) . . ?
C14 C1 C2 126.8(11) . . ?
C14 C1 C13 128.4(12) . . ?
C2 C1 C13 104.7(10) . . ?
C7 C2 C3 120.0(12) . . ?
C7 C2 C1 109.9(11) . . ?
C3 C2 C1 130.0(10) . . ?
C4 C3 C2 117.8(11) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C3 C4 C5 122.0(12) . . ?
C3 C4 O1 122.6(10) . . ?
C5 C4 O1 115.3(11) . . ?
C6 C5 C4 120.2(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 118.9(11) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 121.1(12) . . ?
C2 C7 C8 108.9(11) . . ?
C6 C7 C8 129.9(10) . . ?
C9 C8 C13 119.6(12) . . ?
C9 C8 C7 132.6(12) . . ?
C13 C8 C7 107.8(10) . . ?
C8 C9 C10 120.3(12) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.6(11) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 O2 124.7(11) . . ?
C10 C11 C12 122.0(13) . . ?
O2 C11 C12 113.3(11) . . ?
C13 C12 C11 118.7(12) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 119.7(10) . . ?
C12 C13 C1 131.3(11) . . ?
C8 C13 C1 108.6(11) . . ?
C1 C14 C26 128.7(11) . . ?
C1 C14 C15 125.1(12) . . ?
C26 C14 C15 105.5(10) . . ?
C27 C15 C14 114.3(10) . . ?
C27 C15 C16 110.2(10) . . ?
C14 C15 C16 100.5(10) . . ?
C27 C15 H15 110.5 . . ?
C14 C15 H15 110.5 . . ?
C16 C15 H15 110.5 . . ?
C17 C16 C15 103.2(10) . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C26 C17 C18 121.0(11) . . ?
C26 C17 C16 109.5(10) . . ?
C18 C17 C16 129.5(11) . . ?
C19 C18 C17 119.7(11) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.1(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C25 C20 C21 119.9(11) . . ?
C25 C20 C19 120.5(11) . . ?
C21 C20 C19 119.6(11) . . ?
C22 C21 C20 120.0(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.7(13) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.0(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.3(12) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C26 118.5(11) . . ?
C20 C25 C24 117.8(11) . . ?
C26 C25 C24 123.6(12) . . ?
C17 C26 C25 119.9(11) . . ?
C17 C26 C14 108.6(10) . . ?
C25 C26 C14 130.9(11) . . ?
C15 C27 H27A 109.5 . . ?
C15 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C15 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C14 C1 C2 C7 -175.1(12) . . . . ?
C13 C1 C2 C7 1.1(13) . . . . ?
C14 C1 C2 C3 8(2) . . . . ?
C13 C1 C2 C3 -175.4(12) . . . . ?
C7 C2 C3 C4 1.4(18) . . . . ?
C1 C2 C3 C4 177.6(12) . . . . ?
C2 C3 C4 C5 -2.5(18) . . . . ?
C2 C3 C4 O1 -179.5(11) . . . . ?
C28 O1 C4 C3 -0.5(17) . . . . ?
C28 O1 C4 C5 -177.6(10) . . . . ?
C3 C4 C5 C6 2.2(19) . . . . ?
O1 C4 C5 C6 179.4(11) . . . . ?
C4 C5 C6 C7 -0.7(19) . . . . ?
C3 C2 C7 C6 0.0(18) . . . . ?
C1 C2 C7 C6 -177.0(11) . . . . ?
C3 C2 C7 C8 177.1(11) . . . . ?
C1 C2 C7 C8 0.2(13) . . . . ?
C5 C6 C7 C2 -0.3(19) . . . . ?
C5 C6 C7 C8 -176.8(12) . . . . ?
C2 C7 C8 C9 177.5(13) . . . . ?
C6 C7 C8 C9 -6(2) . . . . ?
C2 C7 C8 C13 -1.4(13) . . . . ?
C6 C7 C8 C13 175.4(13) . . . . ?
C13 C8 C9 C10 0.3(18) . . . . ?
C7 C8 C9 C10 -178.5(13) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 O2 179.6(12) . . . . ?
C9 C10 C11 C12 -1(2) . . . . ?
C29 O2 C11 C10 -4.9(18) . . . . ?
C29 O2 C11 C12 176.2(11) . . . . ?
C10 C11 C12 C13 -1.8(19) . . . . ?
O2 C11 C12 C13 177.2(11) . . . . ?
C11 C12 C13 C8 4.3(17) . . . . ?
C11 C12 C13 C1 175.9(12) . . . . ?
C9 C8 C13 C12 -3.6(18) . . . . ?
C7 C8 C13 C12 175.5(11) . . . . ?
C9 C8 C13 C1 -177.0(11) . . . . ?
C7 C8 C13 C1 2.1(13) . . . . ?
C14 C1 C13 C12 2(2) . . . . ?
C2 C1 C13 C12 -174.3(12) . . . . ?
C14 C1 C13 C8 174.2(12) . . . . ?
C2 C1 C13 C8 -2.0(13) . . . . ?
C2 C1 C14 C26 -167.6(12) . . . . ?
C13 C1 C14 C26 17(2) . . . . ?
C2 C1 C14 C15 24.0(19) . . . . ?
C13 C1 C14 C15 -151.3(12) . . . . ?
C1 C14 C15 C27 -105.6(14) . . . . ?
C26 C14 C15 C27 83.7(13) . . . . ?
C1 C14 C15 C16 136.4(12) . . . . ?
C26 C14 C15 C16 -34.2(12) . . . . ?
C27 C15 C16 C17 -88.4(11) . . . . ?
C14 C15 C16 C17 32.5(12) . . . . ?
C15 C16 C17 C26 -20.7(13) . . . . ?
C15 C16 C17 C18 157.5(12) . . . . ?
C26 C17 C18 C19 3.8(18) . . . . ?
C16 C17 C18 C19 -174.2(12) . . . . ?
C17 C18 C19 C20 1.2(18) . . . . ?
C18 C19 C20 C25 -3.0(18) . . . . ?
C18 C19 C20 C21 177.6(11) . . . . ?
C25 C20 C21 C22 3.5(18) . . . . ?
C19 C20 C21 C22 -177.1(11) . . . . ?
C20 C21 C22 C23 1.3(19) . . . . ?
C21 C22 C23 C24 -4.6(18) . . . . ?
C22 C23 C24 C25 3.1(18) . . . . ?
C21 C20 C25 C26 179.1(11) . . . . ?
C19 C20 C25 C26 -0.4(17) . . . . ?
C21 C20 C25 C24 -4.9(17) . . . . ?
C19 C20 C25 C24 175.7(11) . . . . ?
C23 C24 C25 C20 1.7(17) . . . . ?
C23 C24 C25 C26 177.5(11) . . . . ?
C18 C17 C26 C25 -7.2(18) . . . . ?
C16 C17 C26 C25 171.2(11) . . . . ?
C18 C17 C26 C14 -179.7(11) . . . . ?
C16 C17 C26 C14 -1.3(13) . . . . ?
C20 C25 C26 C17 5.3(17) . . . . ?
C24 C25 C26 C17 -170.5(11) . . . . ?
C20 C25 C26 C14 175.9(11) . . . . ?
C24 C25 C26 C14 0(2) . . . . ?
C1 C14 C26 C17 -147.1(12) . . . . ?
C15 C14 C26 C17 23.1(13) . . . . ?
C1 C14 C26 C25 42(2) . . . . ?
C15 C14 C26 C25 -148.3(12) . . . . ?

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.091



