# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# 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. 
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data_cm-03-nb_auto
_database_code_depnum_ccdc_archive 'CCDC 2518060'
loop_
_audit_author_name
_audit_author_address
'Zoran Stefanic'
;Rudjer Boskovic Institute
Croatia
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        4-Diamantyl-1-adamantanecarboxylate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H34 O2'
_chemical_formula_weight         366.52

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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.5336(2)
_cell_length_b                   6.5782(3)
_cell_length_c                   13.1761(4)
_cell_angle_alpha                81.856(3)
_cell_angle_beta                 81.082(3)
_cell_angle_gamma                62.118(4)
_cell_volume                     492.95(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4539
_cell_measurement_theta_min      3.3520
_cell_measurement_theta_max      78.3280

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.584
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5965
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_max         78.876
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.645
_diffrn_reflns_point_group_measured_fraction_full 0.697
_reflns_number_total             2757
_reflns_number_gt                2612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.355
_reflns_Friedel_fraction_max     0.338
_reflns_Friedel_fraction_full    0.395

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0705P)²+0.0318P] 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     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 625 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2757
_refine_ls_number_parameters     245
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.096
_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
O15 O -0.5497(3) -0.5200(3) -0.45536(12) 0.0425(4) Uani 1 1 d . . . . .
O17 O -0.1574(4) -0.6904(4) -0.48813(15) 0.0595(5) Uani 1 1 d . . . . .
C1 C -0.8258(4) -0.0300(4) -0.70981(17) 0.0392(5) Uani 1 1 d . . . . .
H1 H -0.889897 0.096067 -0.664335 0.047 Uiso 1 1 calc R U . . .
C11 C -0.9252(4) -0.1998(4) -0.66958(17) 0.0386(5) Uani 1 1 d . . . . .
H11 H -1.095257 -0.117947 -0.667781 0.046 Uiso 1 1 calc R U . . .
C2 C -0.5611(4) -0.1602(4) -0.70852(16) 0.0358(5) Uani 1 1 d . . . . .
H2 H -0.495749 -0.052814 -0.733002 0.043 Uiso 1 1 calc R U . . .
C16 C -0.3314(4) -0.6427(4) -0.42928(17) 0.0412(5) Uani 1 1 d . . . . .
C7 C -0.8295(4) -0.3921(4) -0.74371(18) 0.0398(5) Uani 1 1 d . . . . .
H7 H -0.895764 -0.498980 -0.719796 0.048 Uiso 1 1 calc R U . . .
C6 C -0.5644(4) -0.5221(3) -0.74239(16) 0.0365(5) Uani 1 1 d . . . . .
H6 H -0.500867 -0.647023 -0.788463 0.044 Uiso 1 1 calc R U . . .
C4 C -0.5940(4) -0.4295(4) -0.56287(16) 0.0340(5) Uani 1 1 d . . . . .
C14 C -0.4615(4) -0.3539(4) -0.78178(16) 0.0354(5) Uani 1 1 d . . . . .
H14 H -0.291827 -0.436328 -0.782112 0.043 Uiso 1 1 calc R U . . .
C26 C -0.4807(5) -0.5032(4) -0.25166(18) 0.0439(5) Uani 1 1 d . . . . .
H26A H -0.421511 -0.390667 -0.268279 0.053 Uiso 1 1 calc R U . . .
H26B H -0.639825 -0.431293 -0.269172 0.053 Uiso 1 1 calc R U . . .
C25 C -0.4755(5) -0.5786(4) -0.13630(19) 0.0493(6) Uani 1 1 d . . . . .
H25 H -0.571321 -0.443772 -0.096751 0.059 Uiso 1 1 calc R U . . .
C10 C -0.8885(5) 0.0696(4) -0.81959(19) 0.0470(6) Uani 1 1 d . . . . .
H10A H -1.056414 0.151808 -0.819663 0.056 Uiso 1 1 calc R U . . .
H10B H -0.826313 0.177910 -0.843657 0.056 Uiso 1 1 calc R U . . .
C23 C -0.4285(5) -0.8893(4) -0.28721(19) 0.0465(6) Uani 1 1 d . . . . .
H23A H -0.587255 -0.820531 -0.304891 0.056 Uiso 1 1 calc R U . . .
H23B H -0.335808 -1.023278 -0.326287 0.056 Uiso 1 1 calc R U . . .
C22 C -0.3309(4) -0.7136(4) -0.31462(17) 0.0357(5) Uani 1 1 d . . . . .
C9 C -0.7884(5) -0.1245(4) -0.89172(18) 0.0446(6) Uani 1 1 d . . . . .
H9 H -0.828238 -0.059920 -0.961785 0.054 Uiso 1 1 calc R U . . .
C24 C -0.5722(5) -0.7525(5) -0.1108(2) 0.0549(7) Uani 1 1 d . . . . .
H24A H -0.573120 -0.798276 -0.037517 0.066 Uiso 1 1 calc R U . . .
H24B H -0.731024 -0.682640 -0.128456 0.066 Uiso 1 1 calc R U . . .
C13 C -0.5244(4) -0.2534(4) -0.89127(17) 0.0436(5) Uani 1 1 d . . . . .
H13A H -0.458026 -0.148703 -0.915959 0.052 Uiso 1 1 calc R U . . .
H13B H -0.460135 -0.376880 -0.937051 0.052 Uiso 1 1 calc R U . . .
C3 C -0.4939(4) -0.2610(4) -0.59953(17) 0.0392(5) Uani 1 1 d . . . . .
H3A H -0.325869 -0.340120 -0.600019 0.047 Uiso 1 1 calc R U . . .
H3B H -0.555808 -0.138340 -0.553433 0.047 Uiso 1 1 calc R U . . .
C5 C -0.4986(4) -0.6255(4) -0.63333(17) 0.0386(5) Uani 1 1 d . . . . .
H5A H -0.563924 -0.731076 -0.608525 0.046 Uiso 1 1 calc R U . . .
H5B H -0.330678 -0.710525 -0.633989 0.046 Uiso 1 1 calc R U . . .
C8 C -0.8920(5) -0.2908(5) -0.8535(2) 0.0485(6) Uani 1 1 d . . . . .
H8A H -0.831327 -0.414270 -0.899060 0.058 Uiso 1 1 calc R U . . .
H8B H -1.059872 -0.209528 -0.853803 0.058 Uiso 1 1 calc R U . . .
C20 C -0.0757(5) -0.9006(5) -0.1698(2) 0.0529(6) Uani 1 1 d . . . . .
H20 H 0.084983 -0.971804 -0.152228 0.063 Uiso 1 1 calc R U . . .
C19 C -0.1724(5) -1.0735(5) -0.1436(2) 0.0556(7) Uani 1 1 d . . . . .
H19A H -0.168250 -1.122246 -0.070595 0.067 Uiso 1 1 calc R U . . .
H19B H -0.077542 -1.208515 -0.181747 0.067 Uiso 1 1 calc R U . . .
C21 C -0.0809(4) -0.8257(5) -0.28518(19) 0.0477(6) Uani 1 1 d . . . . .
H21A H 0.015150 -0.958914 -0.324319 0.057 Uiso 1 1 calc R U . . .
H21B H -0.017385 -0.716633 -0.302134 0.057 Uiso 1 1 calc R U . . .
C27 C -0.2249(6) -0.6904(5) -0.1080(2) 0.0571(7) Uani 1 1 d . . . . .
H27A H -0.162821 -0.579986 -0.123324 0.068 Uiso 1 1 calc R U . . .
H27B H -0.221959 -0.737318 -0.034884 0.068 Uiso 1 1 calc R U . . .
C18 C -0.4227(5) -0.9631(5) -0.1710(2) 0.0507(6) Uani 1 1 d . . . . .
H18 H -0.484494 -1.075185 -0.153721 0.061 Uiso 1 1 calc R U . . .
C12 C -0.8583(4) -0.3023(4) -0.56016(17) 0.0400(5) Uani 1 1 d . . . . .
H12A H -0.920762 -0.179832 -0.513922 0.048 Uiso 1 1 calc R U . . .
H12B H -0.923181 -0.408028 -0.534972 0.048 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
O15 C16 1.342(3) . ?
O15 C4 1.474(2) . ?
O17 C16 1.206(3) . ?
C1 C2 1.531(3) . ?
C1 C10 1.534(3) . ?
C1 C11 1.535(3) . ?
C1 H1 0.9800 . ?
C11 C7 1.538(3) . ?
C11 C12 1.539(3) . ?
C11 H11 0.9800 . ?
C2 C3 1.532(3) . ?
C2 C14 1.535(3) . ?
C2 H2 0.9800 . ?
C16 C22 1.517(3) . ?
C7 C6 1.534(3) . ?
C7 C8 1.536(3) . ?
C7 H7 0.9800 . ?
C6 C5 1.534(3) . ?
C6 C14 1.539(3) . ?
C6 H6 0.9800 . ?
C4 C3 1.523(3) . ?
C4 C5 1.523(3) . ?
C4 C12 1.523(3) . ?
C14 C13 1.532(3) . ?
C14 H14 0.9800 . ?
C26 C25 1.531(3) . ?
C26 C22 1.539(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 C24 1.524(4) . ?
C25 C27 1.532(4) . ?
C25 H25 0.9800 . ?
C10 C9 1.527(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 C18 1.540(3) . ?
C23 C22 1.541(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C21 1.534(3) . ?
C9 C13 1.526(4) . ?
C9 C8 1.529(4) . ?
C9 H9 0.9800 . ?
C24 C18 1.519(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C20 C19 1.518(4) . ?
C20 C27 1.529(4) . ?
C20 C21 1.530(3) . ?
C20 H20 0.9800 . ?
C19 C18 1.527(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C18 H18 0.9800 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?

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
C16 O15 C4 120.76(17) . . ?
C2 C1 C10 110.22(19) . . ?
C2 C1 C11 108.04(16) . . ?
C10 C1 C11 110.57(19) . . ?
C2 C1 H1 109.3 . . ?
C10 C1 H1 109.3 . . ?
C11 C1 H1 109.3 . . ?
C1 C11 C7 108.68(18) . . ?
C1 C11 C12 110.34(17) . . ?
C7 C11 C12 110.52(18) . . ?
C1 C11 H11 109.1 . . ?
C7 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C1 C2 C3 111.23(18) . . ?
C1 C2 C14 109.01(17) . . ?
C3 C2 C14 110.10(18) . . ?
C1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C14 C2 H2 108.8 . . ?
O17 C16 O15 125.2(2) . . ?
O17 C16 C22 123.9(2) . . ?
O15 C16 C22 110.90(18) . . ?
C6 C7 C8 110.17(19) . . ?
C6 C7 C11 107.97(17) . . ?
C8 C7 C11 110.81(19) . . ?
C6 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C11 C7 H7 109.3 . . ?
C7 C6 C5 110.90(18) . . ?
C7 C6 C14 108.90(17) . . ?
C5 C6 C14 110.09(17) . . ?
C7 C6 H6 109.0 . . ?
C5 C6 H6 109.0 . . ?
C14 C6 H6 109.0 . . ?
O15 C4 C3 110.93(16) . . ?
O15 C4 C5 110.89(17) . . ?
C3 C4 C5 111.30(18) . . ?
O15 C4 C12 104.61(16) . . ?
C3 C4 C12 109.54(18) . . ?
C5 C4 C12 109.35(17) . . ?
C13 C14 C2 110.27(18) . . ?
C13 C14 C6 110.03(17) . . ?
C2 C14 C6 108.40(17) . . ?
C13 C14 H14 109.4 . . ?
C2 C14 H14 109.4 . . ?
C6 C14 H14 109.4 . . ?
C25 C26 C22 109.93(18) . . ?
C25 C26 H26A 109.7 . . ?
C22 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C22 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C24 C25 C26 109.2(2) . . ?
C24 C25 C27 109.3(2) . . ?
C26 C25 C27 109.9(2) . . ?
C24 C25 H25 109.5 . . ?
C26 C25 H25 109.5 . . ?
C27 C25 H25 109.5 . . ?
C9 C10 C1 110.04(18) . . ?
C9 C10 H10A 109.7 . . ?
C1 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C1 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C18 C23 C22 109.44(18) . . ?
C18 C23 H23A 109.8 . . ?
C22 C23 H23A 109.8 . . ?
C18 C23 H23B 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C16 C22 C21 109.51(18) . . ?
C16 C22 C26 110.90(17) . . ?
C21 C22 C26 108.84(19) . . ?
C16 C22 C23 110.02(17) . . ?
C21 C22 C23 108.77(18) . . ?
C26 C22 C23 108.75(19) . . ?
C13 C9 C10 109.45(19) . . ?
C13 C9 C8 109.5(2) . . ?
C10 C9 C8 108.8(2) . . ?
C13 C9 H9 109.7 . . ?
C10 C9 H9 109.7 . . ?
C8 C9 H9 109.7 . . ?
C18 C24 C25 109.7(2) . . ?
C18 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C18 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C9 C13 C14 109.85(19) . . ?
C9 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C9 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C4 C3 C2 108.31(16) . . ?
C4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C5 C6 108.52(17) . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C9 C8 C7 109.70(19) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C19 C20 C27 109.1(2) . . ?
C19 C20 C21 109.5(2) . . ?
C27 C20 C21 109.6(2) . . ?
C19 C20 H20 109.5 . . ?
C27 C20 H20 109.5 . . ?
C21 C20 H20 109.5 . . ?
C20 C19 C18 109.6(2) . . ?
C20 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C21 C22 110.5(2) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C20 C27 C25 109.4(2) . . ?
C20 C27 H27A 109.8 . . ?
C25 C27 H27A 109.8 . . ?
C20 C27 H27B 109.8 . . ?
C25 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C24 C18 C19 109.9(2) . . ?
C24 C18 C23 109.2(2) . . ?
C19 C18 C23 109.7(2) . . ?
C24 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C23 C18 H18 109.3 . . ?
C4 C12 C11 109.14(17) . . ?
C4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?

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
C2 C1 C11 C7 -63.0(2) . . . . ?
C10 C1 C11 C7 57.7(2) . . . . ?
C2 C1 C11 C12 58.3(2) . . . . ?
C10 C1 C11 C12 179.04(18) . . . . ?
C10 C1 C2 C3 179.88(17) . . . . ?
C11 C1 C2 C3 -59.2(2) . . . . ?
C10 C1 C2 C14 -58.5(2) . . . . ?
C11 C1 C2 C14 62.4(2) . . . . ?
C4 O15 C16 O17 -0.4(4) . . . . ?
C4 O15 C16 C22 179.24(17) . . . . ?
C1 C11 C7 C6 62.9(2) . . . . ?
C12 C11 C7 C6 -58.3(2) . . . . ?
C1 C11 C7 C8 -57.8(2) . . . . ?
C12 C11 C7 C8 -179.01(18) . . . . ?
C8 C7 C6 C5 -179.75(18) . . . . ?
C11 C7 C6 C5 59.1(2) . . . . ?
C8 C7 C6 C14 59.0(2) . . . . ?
C11 C7 C6 C14 -62.2(2) . . . . ?
C16 O15 C4 C3 -61.8(2) . . . . ?
C16 O15 C4 C5 62.4(2) . . . . ?
C16 O15 C4 C12 -179.78(18) . . . . ?
C1 C2 C14 C13 58.8(2) . . . . ?
C3 C2 C14 C13 -178.94(17) . . . . ?
C1 C2 C14 C6 -61.7(2) . . . . ?
C3 C2 C14 C6 60.6(2) . . . . ?
C7 C6 C14 C13 -59.0(2) . . . . ?
C5 C6 C14 C13 179.19(18) . . . . ?
C7 C6 C14 C2 61.6(2) . . . . ?
C5 C6 C14 C2 -60.1(2) . . . . ?
C22 C26 C25 C24 -60.1(3) . . . . ?
C22 C26 C25 C27 59.8(3) . . . . ?
C2 C1 C10 C9 59.4(3) . . . . ?
C11 C1 C10 C9 -60.0(3) . . . . ?
O17 C16 C22 C21 6.9(3) . . . . ?
O15 C16 C22 C21 -172.76(19) . . . . ?
O17 C16 C22 C26 127.0(3) . . . . ?
O15 C16 C22 C26 -52.6(2) . . . . ?
O17 C16 C22 C23 -112.6(3) . . . . ?
O15 C16 C22 C23 67.7(2) . . . . ?
C25 C26 C22 C16 -179.4(2) . . . . ?
C25 C26 C22 C21 -58.9(2) . . . . ?
C25 C26 C22 C23 59.5(2) . . . . ?
C18 C23 C22 C16 178.9(2) . . . . ?
C18 C23 C22 C21 59.0(3) . . . . ?
C18 C23 C22 C26 -59.4(2) . . . . ?
C1 C10 C9 C13 -59.3(3) . . . . ?
C1 C10 C9 C8 60.3(3) . . . . ?
C26 C25 C24 C18 60.8(3) . . . . ?
C27 C25 C24 C18 -59.5(3) . . . . ?
C10 C9 C13 C14 59.4(2) . . . . ?
C8 C9 C13 C14 -59.8(3) . . . . ?
C2 C14 C13 C9 -59.7(2) . . . . ?
C6 C14 C13 C9 59.9(2) . . . . ?
O15 C4 C3 C2 -175.91(17) . . . . ?
C5 C4 C3 C2 60.1(2) . . . . ?
C12 C4 C3 C2 -60.9(2) . . . . ?
C1 C2 C3 C4 60.8(2) . . . . ?
C14 C2 C3 C4 -60.2(2) . . . . ?
O15 C4 C5 C6 176.15(17) . . . . ?
C3 C4 C5 C6 -59.9(2) . . . . ?
C12 C4 C5 C6 61.3(2) . . . . ?
C7 C6 C5 C4 -61.1(2) . . . . ?
C14 C6 C5 C4 59.5(2) . . . . ?
C13 C9 C8 C7 59.5(3) . . . . ?
C10 C9 C8 C7 -60.0(3) . . . . ?
C6 C7 C8 C9 -59.7(3) . . . . ?
C11 C7 C8 C9 59.8(3) . . . . ?
C27 C20 C19 C18 60.2(3) . . . . ?
C21 C20 C19 C18 -59.8(3) . . . . ?
C19 C20 C21 C22 59.9(3) . . . . ?
C27 C20 C21 C22 -59.8(3) . . . . ?
C16 C22 C21 C20 -179.5(2) . . . . ?
C26 C22 C21 C20 59.1(3) . . . . ?
C23 C22 C21 C20 -59.3(3) . . . . ?
C19 C20 C27 C25 -60.5(3) . . . . ?
C21 C20 C27 C25 59.5(3) . . . . ?
C24 C25 C27 C20 60.1(3) . . . . ?
C26 C25 C27 C20 -59.8(3) . . . . ?
C25 C24 C18 C19 59.3(3) . . . . ?
C25 C24 C18 C23 -61.1(3) . . . . ?
C20 C19 C18 C24 -59.8(3) . . . . ?
C20 C19 C18 C23 60.3(3) . . . . ?
C22 C23 C18 C24 60.5(3) . . . . ?
C22 C23 C18 C19 -60.0(3) . . . . ?
O15 C4 C12 C11 -179.91(16) . . . . ?
C3 C4 C12 C11 61.1(2) . . . . ?
C5 C4 C12 C11 -61.1(2) . . . . ?
C1 C11 C12 C4 -60.2(2) . . . . ?
C7 C11 C12 C4 60.1(2) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.037

