# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1992339'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2020-03-24 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H86'
_chemical_formula_weight         903.36

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   8.5616(3)
_cell_length_b                   11.0936(3)
_cell_length_c                   15.1256(4)
_cell_angle_alpha                101.674(2)
_cell_angle_beta                 97.846(2)
_cell_angle_gamma                91.063(2)
_cell_volume                     1392.15(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    5405
_cell_measurement_theta_min      2.9770
_cell_measurement_theta_max      77.0770

_exptl_crystal_description       needle
_exptl_crystal_colour            colouress
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.65435
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.619
_oxdiff_exptl_absorpt_empirical_full_max 1.588
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17183
_diffrn_reflns_av_unetI/netI     0.0748
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         77.171
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5702
_reflns_number_gt                4298
_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       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0758P)²+0.1699P] 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         5702
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1534
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C9 C 0.37468(17) 0.49116(14) 0.66947(10) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.311245 0.535024 0.708708 0.026 Uiso 1 1 calc R U . . .
C4 C 0.31691(17) 0.45026(13) 0.57701(10) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.52684(17) 0.46601(14) 0.70228(10) 0.0216(3) Uani 1 1 d . . . . .
C7 C 0.62284(17) 0.39838(14) 0.64424(11) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.15584(18) 0.47776(14) 0.53829(10) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.56556(18) 0.35465(14) 0.55267(11) 0.0231(3) Uani 1 1 d . . . . .
H6 H 0.627903 0.308141 0.514094 0.028 Uiso 1 1 calc R U . . .
C15 C 0.77321(18) 0.45088(14) 0.78789(11) 0.0238(3) Uani 1 1 d . . . . .
C17 C -0.17840(18) 0.30269(15) 0.37647(10) 0.0244(3) Uani 1 1 d . . . . .
C5 C 0.41352(18) 0.38157(14) 0.51966(11) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.374940 0.353464 0.458223 0.028 Uiso 1 1 calc R U . . .
C16 C 0.61312(17) 0.50456(14) 0.79898(10) 0.0217(3) Uani 1 1 d . . . . .
C27 C 0.53210(18) 0.44741(15) 0.86703(10) 0.0240(3) Uani 1 1 d . . . . .
H27A H 0.597516 0.467017 0.926158 0.029 Uiso 1 1 calc R U . . .
H27B H 0.432023 0.485375 0.873556 0.029 Uiso 1 1 calc R U . . .
C19 C 0.62937(19) 0.64624(14) 0.82985(11) 0.0241(3) Uani 1 1 d . . . . .
H19A H 0.525407 0.677119 0.836378 0.029 Uiso 1 1 calc R U . . .
H19B H 0.693119 0.666687 0.889471 0.029 Uiso 1 1 calc R U . . .
C2 C 0.06351(18) 0.38772(14) 0.47470(10) 0.0230(3) Uani 1 1 d . . . . .
H2 H 0.105512 0.311368 0.456874 0.028 Uiso 1 1 calc R U . . .
C29 C 0.42746(18) 0.25292(15) 0.90898(11) 0.0251(3) Uani 1 1 d . . . . .
H29A H 0.337451 0.300061 0.925015 0.030 Uiso 1 1 calc R U . . .
H29B H 0.503400 0.260629 0.963855 0.030 Uiso 1 1 calc R U . . .
C1 C -0.09008(18) 0.40632(14) 0.43601(10) 0.0222(3) Uani 1 1 d . . . . .
C10 C 0.77764(18) 0.38979(14) 0.69779(11) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.30268(19) 0.06281(15) 0.94624(11) 0.0262(3) Uani 1 1 d . . . . .
H31A H 0.380464 0.072362 1.000480 0.031 Uiso 1 1 calc R U . . .
H31B H 0.212535 0.109330 0.962920 0.031 Uiso 1 1 calc R U . . .
C28 C 0.50198(19) 0.30772(15) 0.83954(11) 0.0265(3) Uani 1 1 d . . . . .
H28A H 0.433223 0.288038 0.781523 0.032 Uiso 1 1 calc R U . . .
H28B H 0.601404 0.269629 0.831026 0.032 Uiso 1 1 calc R U . . .
C30 C 0.37316(19) 0.11763(15) 0.87503(11) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.294898 0.110055 0.821166 0.033 Uiso 1 1 calc R U . . .
H30B H 0.462475 0.070654 0.857477 0.033 Uiso 1 1 calc R U . . .
C14 C 0.90495(19) 0.45796(16) 0.85324(12) 0.0290(4) Uani 1 1 d . . . . .
H14 H 0.902226 0.498119 0.913233 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7032(2) 0.71278(15) 0.76541(11) 0.0273(3) Uani 1 1 d . . . . .
H20A H 0.800900 0.674929 0.752198 0.033 Uiso 1 1 calc R U . . .
H20B H 0.632199 0.702565 0.708386 0.033 Uiso 1 1 calc R U . . .
C32 C 0.2501(2) -0.07286(16) 0.91506(12) 0.0291(4) Uani 1 1 d . . . . .
H32A H 0.339393 -0.119330 0.896867 0.035 Uiso 1 1 calc R U . . .
H32B H 0.169897 -0.082322 0.861924 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7373(2) 0.84965(15) 0.80454(12) 0.0299(4) Uani 1 1 d . . . . .
H21A H 0.797259 0.859543 0.865005 0.036 Uiso 1 1 calc R U . . .
H21B H 0.637913 0.888649 0.811082 0.036 Uiso 1 1 calc R U . . .
C11 C 0.91430(19) 0.33558(15) 0.67223(12) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.917169 0.294944 0.612367 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1841(2) -0.12690(16) 0.98804(13) 0.0321(4) Uani 1 1 d . . . . .
H33A H 0.264601 -0.118453 1.040967 0.039 Uiso 1 1 calc R U . . .
H33B H 0.095327 -0.080139 1.006690 0.039 Uiso 1 1 calc R U . . .
C13 C 1.04192(19) 0.40368(17) 0.82737(13) 0.0339(4) Uani 1 1 d . . . . .
H13 H 1.131289 0.407986 0.870612 0.041 Uiso 1 1 calc R U . . .
C18 C -0.2477(2) 0.21261(16) 0.33065(12) 0.0305(4) Uani 1 1 d . . . . .
H18 H -0.301821 0.142213 0.294838 0.037 Uiso 1 1 calc R U . . .
C12 C 1.04669(19) 0.34345(16) 0.73815(14) 0.0332(4) Uani 1 1 d . . . . .
H12 H 1.139122 0.307969 0.722161 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8284(2) 0.91664(16) 0.74745(12) 0.0332(4) Uani 1 1 d . . . . .
H22A H 0.864659 0.997128 0.783842 0.040 Uiso 1 1 calc R U . . .
H22B H 0.921165 0.871159 0.734565 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7379(2) 0.93427(16) 0.65752(13) 0.0328(4) Uani 1 1 d . . . . .
H23A H 0.645989 0.981418 0.669280 0.039 Uiso 1 1 calc R U . . .
H23B H 0.701656 0.854482 0.619955 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8416(3) 1.00161(18) 0.60609(14) 0.0408(4) Uani 1 1 d . . . . .
H24A H 0.883097 1.078546 0.646019 0.049 Uiso 1 1 calc R U . . .
H24B H 0.930633 0.951807 0.592522 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7584(3) 1.02993(18) 0.51726(14) 0.0438(5) Uani 1 1 d . . . . .
H25A H 0.659275 1.066771 0.528526 0.053 Uiso 1 1 calc R U . . .
H25B H 0.823226 1.090180 0.498513 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1307(3) -0.26189(19) 0.95566(16) 0.0452(5) Uani 1 1 d . . . . .
H34A H 0.051043 -0.270976 0.903211 0.068 Uiso 1 1 calc R U . . .
H34B H 0.088052 -0.290673 1.003563 0.068 Uiso 1 1 calc R U . . .
H34C H 0.219116 -0.309323 0.939735 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7253(3) 0.9183(2) 0.43987(15) 0.0473(5) Uani 1 1 d . . . . .
H26A H 0.822797 0.881328 0.427856 0.071 Uiso 1 1 calc R U . . .
H26B H 0.675092 0.943166 0.386131 0.071 Uiso 1 1 calc R U . . .
H26C H 0.657086 0.859612 0.456579 0.071 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
C9 C8 1.384(2) . ?
C9 C4 1.397(2) . ?
C9 H9 0.9300 . ?
C4 C5 1.403(2) . ?
C4 C3 1.485(2) . ?
C8 C7 1.401(2) . ?
C8 C16 1.519(2) . ?
C7 C6 1.389(2) . ?
C7 C10 1.471(2) . ?
C3 C2 1.386(2) . ?
C3 C1 1.416(2) 2_566 ?
C6 C5 1.389(2) . ?
C6 H6 0.9300 . ?
C15 C14 1.384(2) . ?
C15 C10 1.400(2) . ?
C15 C16 1.521(2) . ?
C17 C18 1.190(2) . ?
C17 C1 1.438(2) . ?
C5 H5 0.9300 . ?
C16 C27 1.544(2) . ?
C16 C19 1.544(2) . ?
C27 C28 1.528(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C19 C20 1.528(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2 C1 1.401(2) . ?
C2 H2 0.9300 . ?
C29 C28 1.519(2) . ?
C29 C30 1.526(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C10 C11 1.391(2) . ?
C31 C32 1.523(2) . ?
C31 C30 1.524(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C14 C13 1.395(2) . ?
C14 H14 0.9300 . ?
C20 C21 1.521(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C32 C33 1.524(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C21 C22 1.526(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9300 . ?
C33 C34 1.519(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C13 C12 1.386(3) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C22 C23 1.521(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.533(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.526(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.515(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C8 C9 C4 119.58(13) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C9 C4 C5 119.12(13) . . ?
C9 C4 C3 121.48(13) . . ?
C5 C4 C3 119.40(14) . . ?
C9 C8 C7 120.82(14) . . ?
C9 C8 C16 127.92(13) . . ?
C7 C8 C16 111.26(13) . . ?
C6 C7 C8 120.17(14) . . ?
C6 C7 C10 131.62(14) . . ?
C8 C7 C10 108.20(13) . . ?
C2 C3 C1 117.54(14) . 2_566 ?
C2 C3 C4 119.84(13) . . ?
C1 C3 C4 122.62(14) 2_566 . ?
C7 C6 C5 118.86(13) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C14 C15 C10 120.43(15) . . ?
C14 C15 C16 128.35(15) . . ?
C10 C15 C16 111.21(13) . . ?
C18 C17 C1 176.07(17) . . ?
C6 C5 C4 121.42(14) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C8 C16 C15 101.07(12) . . ?
C8 C16 C27 111.75(12) . . ?
C15 C16 C27 111.04(12) . . ?
C8 C16 C19 111.37(12) . . ?
C15 C16 C19 110.86(12) . . ?
C27 C16 C19 110.45(12) . . ?
C28 C27 C16 114.44(13) . . ?
C28 C27 H27A 108.7 . . ?
C16 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C16 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C20 C19 C16 114.83(13) . . ?
C20 C19 H19A 108.6 . . ?
C16 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C16 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C3 C2 C1 123.11(14) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C28 C29 C30 113.50(13) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C2 C1 C3 119.34(14) . 2_566 ?
C2 C1 C17 117.76(14) . . ?
C3 C1 C17 122.73(14) 2_566 . ?
C11 C10 C15 120.72(15) . . ?
C11 C10 C7 131.01(15) . . ?
C15 C10 C7 108.26(13) . . ?
C32 C31 C30 114.28(14) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C29 C28 C27 113.55(13) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C31 C30 C29 112.98(14) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C15 C14 C13 118.71(16) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C21 C20 C19 112.93(13) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C31 C32 C33 113.51(14) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C20 C21 C22 114.63(14) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C10 C11 C12 118.61(16) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C34 C33 C32 112.91(16) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C12 C13 C14 120.94(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C17 C18 H18 180.0 . . ?
C13 C12 C11 120.58(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C23 C22 C21 115.98(16) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 C24 111.21(16) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 115.10(18) . . ?
C25 C24 H24A 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 114.07(17) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C8 C9 C4 C5 1.6(2) . . . . ?
C8 C9 C4 C3 -178.46(14) . . . . ?
C4 C9 C8 C7 -1.0(2) . . . . ?
C4 C9 C8 C16 178.28(14) . . . . ?
C9 C8 C7 C6 -0.5(2) . . . . ?
C16 C8 C7 C6 -179.94(13) . . . . ?
C9 C8 C7 C10 178.46(14) . . . . ?
C16 C8 C7 C10 -0.94(17) . . . . ?
C9 C4 C3 C2 -139.12(15) . . . . ?
C5 C4 C3 C2 40.8(2) . . . . ?
C9 C4 C3 C1 40.5(2) . . . 2_566 ?
C5 C4 C3 C1 -139.52(15) . . . 2_566 ?
C8 C7 C6 C5 1.4(2) . . . . ?
C10 C7 C6 C5 -177.29(15) . . . . ?
C7 C6 C5 C4 -0.8(2) . . . . ?
C9 C4 C5 C6 -0.7(2) . . . . ?
C3 C4 C5 C6 179.36(14) . . . . ?
C9 C8 C16 C15 -178.61(15) . . . . ?
C7 C8 C16 C15 0.74(16) . . . . ?
C9 C8 C16 C27 63.2(2) . . . . ?
C7 C8 C16 C27 -117.42(14) . . . . ?
C9 C8 C16 C19 -60.8(2) . . . . ?
C7 C8 C16 C19 118.53(14) . . . . ?
C14 C15 C16 C8 178.77(15) . . . . ?
C10 C15 C16 C8 -0.26(16) . . . . ?
C14 C15 C16 C27 -62.6(2) . . . . ?
C10 C15 C16 C27 118.41(14) . . . . ?
C14 C15 C16 C19 60.6(2) . . . . ?
C10 C15 C16 C19 -118.42(14) . . . . ?
C8 C16 C27 C28 52.10(17) . . . . ?
C15 C16 C27 C28 -59.92(17) . . . . ?
C19 C16 C27 C28 176.67(12) . . . . ?
C8 C16 C19 C20 -53.21(17) . . . . ?
C15 C16 C19 C20 58.50(18) . . . . ?
C27 C16 C19 C20 -177.99(13) . . . . ?
C1 C3 C2 C1 -0.5(2) 2_566 . . . ?
C4 C3 C2 C1 179.21(14) . . . . ?
C3 C2 C1 C3 0.5(2) . . . 2_566 ?
C3 C2 C1 C17 -175.04(14) . . . . ?
C14 C15 C10 C11 -0.2(2) . . . . ?
C16 C15 C10 C11 178.89(14) . . . . ?
C14 C15 C10 C7 -179.39(14) . . . . ?
C16 C15 C10 C7 -0.27(17) . . . . ?
C6 C7 C10 C11 0.5(3) . . . . ?
C8 C7 C10 C11 -178.30(16) . . . . ?
C6 C7 C10 C15 179.59(16) . . . . ?
C8 C7 C10 C15 0.75(17) . . . . ?
C30 C29 C28 C27 170.70(13) . . . . ?
C16 C27 C28 C29 177.99(13) . . . . ?
C32 C31 C30 C29 -178.92(13) . . . . ?
C28 C29 C30 C31 178.45(13) . . . . ?
C10 C15 C14 C13 0.3(2) . . . . ?
C16 C15 C14 C13 -178.62(15) . . . . ?
C16 C19 C20 C21 -172.17(13) . . . . ?
C30 C31 C32 C33 178.41(14) . . . . ?
C19 C20 C21 C22 173.21(14) . . . . ?
C15 C10 C11 C12 -0.1(2) . . . . ?
C7 C10 C11 C12 178.89(16) . . . . ?
C31 C32 C33 C34 179.42(15) . . . . ?
C15 C14 C13 C12 -0.2(3) . . . . ?
C14 C13 C12 C11 -0.1(3) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C20 C21 C22 C23 70.7(2) . . . . ?
C21 C22 C23 C24 -179.60(15) . . . . ?
C22 C23 C24 C25 -176.80(16) . . . . ?
C23 C24 C25 C26 -73.4(2) . . . . ?

_refine_diff_density_max         0.284
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053

