# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_HBC_P2_sq
_database_code_depnum_ccdc_archive 'CCDC 2016559'
loop_
_audit_author_name
_audit_author_address
'Ha-Jin Lee'
;Korea Basic Science Institute (Western Seoul Center)
South Korea
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C90 H66'
_chemical_formula_sum            'C90 H66'
_chemical_formula_weight         1147.42

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6749(6)
_cell_length_b                   14.0833(7)
_cell_length_c                   23.5926(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.1740(10)
_cell_angle_gamma                90
_cell_volume                     4508.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_F_000             1212
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.048
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON III M14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133783
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1260
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.084
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11232
_reflns_number_gt                5343
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1846P)²+1.3895P] 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         11232
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0872
_refine_ls_wR_factor_ref         0.3438
_refine_ls_wR_factor_gt          0.2749
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.86215(19) 0.3167(2) 0.47811(12) 0.0371(6) Uani 1 1 d . . . . .
C2 C 0.8468(2) 0.3597(2) 0.52940(12) 0.0377(6) Uani 1 1 d . . . . .
H2 H 0.8968 0.3573 0.5606 0.045 Uiso 1 1 calc R U . . .
C3 C 0.75924(18) 0.40616(19) 0.53534(11) 0.0314(6) Uani 1 1 d . . . . .
C4 C 0.74145(18) 0.44564(19) 0.59065(11) 0.0310(6) Uani 1 1 d . . . . .
C5 C 0.81274(19) 0.4410(2) 0.63796(11) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.8745 0.4145 0.6338 0.042 Uiso 1 1 calc R U . . .
C6 C 0.79556(19) 0.4744(2) 0.69108(11) 0.0364(6) Uani 1 1 d . . . . .
C7 C 0.70349(19) 0.5125(2) 0.69676(12) 0.0383(7) Uani 1 1 d . . . . .
H7 H 0.6907 0.5344 0.7328 0.046 Uiso 1 1 calc R U . . .
C8 C 0.63007(18) 0.51921(19) 0.65084(11) 0.0325(6) Uani 1 1 d . . . . .
C9 C 0.64894(18) 0.48715(18) 0.59647(11) 0.0306(6) Uani 1 1 d . . . . .
C10 C 0.57370(18) 0.49350(17) 0.54793(11) 0.0286(6) Uani 1 1 d . . . . .
C11 C 0.59243(17) 0.45848(18) 0.49396(10) 0.0282(5) Uani 1 1 d . . . . .
C12 C 0.68518(18) 0.41336(18) 0.48780(10) 0.0296(6) Uani 1 1 d . . . . .
C13 C 0.70333(18) 0.37425(19) 0.43471(11) 0.0320(6) Uani 1 1 d . . . . .
C14 C 0.79042(19) 0.3249(2) 0.43138(12) 0.0365(6) Uani 1 1 d . . . . .
H14 H 0.8009 0.2965 0.3966 0.044 Uiso 1 1 calc R U . . .
C15 C 0.62952(18) 0.38546(19) 0.38484(11) 0.0324(6) Uani 1 1 d . . . . .
C16 C 0.6472(2) 0.3559(2) 0.33089(11) 0.0387(7) Uani 1 1 d . . . . .
H16 H 0.7078 0.3269 0.3267 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5785(2) 0.3676(2) 0.28289(12) 0.0423(7) Uani 1 1 d . . . . .
C18 C 0.4886(2) 0.4090(2) 0.28939(12) 0.0403(7) Uani 1 1 d . . . . .
H18 H 0.4412 0.4164 0.2572 0.048 Uiso 1 1 calc R U . . .
C19 C 0.46674(19) 0.43983(19) 0.34270(11) 0.0341(6) Uani 1 1 d . . . . .
C20 C 0.53786(18) 0.42994(18) 0.39075(10) 0.0294(6) Uani 1 1 d . . . . .
C21 C 0.51872(17) 0.46493(18) 0.44592(10) 0.0284(5) Uani 1 1 d . . . . .
C22 C 0.9542(2) 0.2605(2) 0.47484(12) 0.0431(7) Uani 1 1 d . . . . .
C23 C 0.9666(3) 0.1742(3) 0.50443(14) 0.0588(9) Uani 1 1 d . . . . .
C24 C 1.0522(3) 0.1218(3) 0.50252(19) 0.0791(13) Uani 1 1 d . . . . .
H24 H 1.0609 0.0634 0.5217 0.095 Uiso 1 1 calc R U . . .
C25 C 1.1249(3) 0.1569(4) 0.47180(19) 0.0826(14) Uani 1 1 d . . . . .
H25 H 1.1835 0.1222 0.4708 0.099 Uiso 1 1 calc R U . . .
C26 C 1.1123(3) 0.2410(4) 0.44304(19) 0.0772(13) Uani 1 1 d . . . . .
H26 H 1.1615 0.2627 0.4217 0.093 Uiso 1 1 calc R U . . .
C27 C 1.0276(2) 0.2951(3) 0.44485(15) 0.0570(9) Uani 1 1 d . . . . .
C28 C 0.8901(3) 0.1366(3) 0.53960(18) 0.0798(13) Uani 1 1 d . . . . .
H28A H 0.9056 0.0713 0.5504 0.120 Uiso 1 1 calc R U . . .
H28B H 0.8256 0.1393 0.5173 0.120 Uiso 1 1 calc R U . . .
H28C H 0.8900 0.1750 0.5737 0.120 Uiso 1 1 calc R U . . .
C29 C 1.0163(3) 0.3894(4) 0.4153(2) 0.0873(14) Uani 1 1 d . . . . .
H29A H 0.9747 0.3823 0.3791 0.131 Uiso 1 1 calc R U . . .
H29B H 1.0805 0.4127 0.4085 0.131 Uiso 1 1 calc R U . . .
H29C H 0.9862 0.4342 0.4391 0.131 Uiso 1 1 calc R U . . .
C30 C 0.87400(19) 0.4697(2) 0.74105(12) 0.0375(6) Uani 1 1 d . . . . .
C31 C 0.9232(2) 0.5526(2) 0.76074(14) 0.0511(8) Uani 1 1 d . . . . .
C32 C 0.9967(3) 0.5457(3) 0.80697(16) 0.0661(10) Uani 1 1 d . . . . .
H32 H 1.0303 0.6008 0.8210 0.079 Uiso 1 1 calc R U . . .
C33 C 1.0209(3) 0.4601(3) 0.83233(15) 0.0649(10) Uani 1 1 d . . . . .
H33 H 1.0709 0.4570 0.8635 0.078 Uiso 1 1 calc R U . . .
C34 C 0.9738(2) 0.3800(3) 0.81302(14) 0.0595(9) Uani 1 1 d . . . . .
H34 H 0.9912 0.3220 0.8312 0.071 Uiso 1 1 calc R U . . .
C35 C 0.8997(2) 0.3816(2) 0.76651(13) 0.0469(8) Uani 1 1 d . . . . .
C36 C 0.8948(3) 0.6476(3) 0.73497(19) 0.0785(13) Uani 1 1 d . . . . .
H36A H 0.9034 0.6471 0.6948 0.118 Uiso 1 1 calc R U . . .
H36B H 0.9364 0.6964 0.7544 0.118 Uiso 1 1 calc R U . . .
H36C H 0.8264 0.6607 0.7390 0.118 Uiso 1 1 calc R U . . .
C37 C 0.8494(3) 0.2917(3) 0.74591(17) 0.0671(11) Uani 1 1 d . . . . .
H37A H 0.7785 0.3007 0.7423 0.101 Uiso 1 1 calc R U . . .
H37B H 0.8682 0.2412 0.7730 0.101 Uiso 1 1 calc R U . . .
H37C H 0.8687 0.2749 0.7090 0.101 Uiso 1 1 calc R U . . .
C38 C 0.6002(2) 0.3380(3) 0.22458(12) 0.0514(9) Uani 1 1 d . . . . .
C39 C 0.6636(3) 0.3902(4) 0.19622(15) 0.0727(12) Uani 1 1 d . . . . .
C40 C 0.6802(4) 0.3618(5) 0.14117(19) 0.1010(19) Uani 1 1 d . . . . .
H40 H 0.7222 0.3980 0.1211 0.121 Uiso 1 1 calc R U . . .
C41 C 0.6365(5) 0.2830(5) 0.11635(18) 0.119(3) Uani 1 1 d . . . . .
H41 H 0.6495 0.2641 0.0798 0.143 Uiso 1 1 calc R U . . .
C42 C 0.5747(4) 0.2321(4) 0.14426(19) 0.0954(18) Uani 1 1 d . . . . .
H42 H 0.5443 0.1779 0.1268 0.114 Uiso 1 1 calc R U . . .
C43 C 0.5545(3) 0.2581(3) 0.19899(15) 0.0703(12) Uani 1 1 d . . . . .
C44 C 0.7147(4) 0.4803(4) 0.2228(2) 0.1007(16) Uani 1 1 d . . . . .
H44A H 0.6651 0.5255 0.2315 0.151 Uiso 1 1 calc R U . . .
H44B H 0.7545 0.5085 0.1960 0.151 Uiso 1 1 calc R U . . .
H44C H 0.7564 0.4635 0.2577 0.151 Uiso 1 1 calc R U . . .
C45 C 0.4830(4) 0.1970(4) 0.2295(2) 0.0922(15) Uani 1 1 d . . . . .
H45A H 0.4232 0.2327 0.2325 0.138 Uiso 1 1 calc R U . . .
H45B H 0.5141 0.1803 0.2674 0.138 Uiso 1 1 calc R U . . .
H45C H 0.4668 0.1395 0.2076 0.138 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
C1 C14 1.386(4) . ?
C1 C2 1.393(4) . ?
C1 C22 1.497(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9400 . ?
C3 C12 1.418(3) . ?
C3 C4 1.466(4) . ?
C4 C5 1.389(3) . ?
C4 C9 1.416(3) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.391(4) . ?
C6 C30 1.493(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9400 . ?
C8 C9 1.414(4) . ?
C8 C19 1.469(4) 3_666 ?
C9 C10 1.444(3) . ?
C10 C21 1.417(3) 3_666 ?
C10 C11 1.418(3) . ?
C11 C21 1.422(3) . ?
C11 C12 1.442(3) . ?
C12 C13 1.418(3) . ?
C13 C14 1.389(4) . ?
C13 C15 1.460(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.389(4) . ?
C15 C20 1.424(3) . ?
C16 C17 1.388(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.386(4) . ?
C17 C38 1.502(4) . ?
C18 C19 1.398(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.405(3) . ?
C19 C8 1.469(4) 3_666 ?
C20 C21 1.446(3) . ?
C21 C10 1.417(3) 3_666 ?
C22 C27 1.386(5) . ?
C22 C23 1.402(5) . ?
C23 C24 1.389(5) . ?
C23 C28 1.510(6) . ?
C24 C25 1.393(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.366(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.391(5) . ?
C26 H26 0.9400 . ?
C27 C29 1.499(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C31 1.398(4) . ?
C30 C35 1.404(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.500(5) . ?
C32 C33 1.369(5) . ?
C32 H32 0.9400 . ?
C33 C34 1.349(5) . ?
C33 H33 0.9400 . ?
C34 C35 1.398(4) . ?
C34 H34 0.9400 . ?
C35 C37 1.492(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 C39 1.373(6) . ?
C38 C43 1.389(6) . ?
C39 C40 1.404(6) . ?
C39 C44 1.543(7) . ?
C40 C41 1.359(9) . ?
C40 H40 0.9400 . ?
C41 C42 1.341(9) . ?
C41 H41 0.9400 . ?
C42 C43 1.402(5) . ?
C42 H42 0.9400 . ?
C43 C45 1.546(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 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
C14 C1 C2 119.1(2) . . ?
C14 C1 C22 121.3(2) . . ?
C2 C1 C22 119.6(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C12 119.6(2) . . ?
C2 C3 C4 120.7(2) . . ?
C12 C3 C4 119.7(2) . . ?
C5 C4 C9 119.2(2) . . ?
C5 C4 C3 121.3(2) . . ?
C9 C4 C3 119.5(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 C30 120.9(2) . . ?
C7 C6 C30 120.7(2) . . ?
C8 C7 C6 121.8(2) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 C19 121.3(2) . 3_666 ?
C9 C8 C19 119.2(2) . 3_666 ?
C8 C9 C4 119.1(2) . . ?
C8 C9 C10 120.5(2) . . ?
C4 C9 C10 120.4(2) . . ?
C21 C10 C11 119.9(2) 3_666 . ?
C21 C10 C9 120.1(2) 3_666 . ?
C11 C10 C9 120.0(2) . . ?
C10 C11 C21 120.2(2) . . ?
C10 C11 C12 120.2(2) . . ?
C21 C11 C12 119.5(2) . . ?
C3 C12 C13 119.0(2) . . ?
C3 C12 C11 120.1(2) . . ?
C13 C12 C11 120.9(2) . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 C15 121.3(2) . . ?
C12 C13 C15 119.4(2) . . ?
C1 C14 C13 121.6(3) . . ?
C1 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C20 118.5(2) . . ?
C16 C15 C13 121.6(2) . . ?
C20 C15 C13 119.8(2) . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C38 119.9(2) . . ?
C16 C17 C38 121.5(2) . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 119.4(2) . . ?
C18 C19 C8 120.8(2) . 3_666 ?
C20 C19 C8 119.8(2) . 3_666 ?
C19 C20 C15 119.6(2) . . ?
C19 C20 C21 120.5(2) . . ?
C15 C20 C21 119.9(2) . . ?
C10 C21 C11 119.8(2) 3_666 . ?
C10 C21 C20 119.8(2) 3_666 . ?
C11 C21 C20 120.4(2) . . ?
C27 C22 C23 120.6(3) . . ?
C27 C22 C1 120.5(3) . . ?
C23 C22 C1 118.8(3) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 C28 118.4(4) . . ?
C22 C23 C28 121.9(3) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 118.8(4) . . ?
C22 C27 C29 120.6(3) . . ?
C26 C27 C29 120.6(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 120.8(3) . . ?
C31 C30 C6 119.6(3) . . ?
C35 C30 C6 119.6(3) . . ?
C32 C31 C30 118.2(3) . . ?
C32 C31 C36 120.3(3) . . ?
C30 C31 C36 121.4(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 117.9(3) . . ?
C34 C35 C37 120.1(3) . . ?
C30 C35 C37 122.0(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.0(3) . . ?
C39 C38 C17 120.5(3) . . ?
C43 C38 C17 119.5(3) . . ?
C38 C39 C40 118.9(5) . . ?
C38 C39 C44 121.5(3) . . ?
C40 C39 C44 119.6(5) . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 119.7(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C38 C43 C42 118.8(5) . . ?
C38 C43 C45 121.7(3) . . ?
C42 C43 C45 119.4(5) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 C3 3.5(4) . . . . ?
C22 C1 C2 C3 -175.0(3) . . . . ?
C1 C2 C3 C12 -2.5(4) . . . . ?
C1 C2 C3 C4 175.9(3) . . . . ?
C2 C3 C4 C5 2.5(4) . . . . ?
C12 C3 C4 C5 -179.1(3) . . . . ?
C2 C3 C4 C9 -175.9(3) . . . . ?
C12 C3 C4 C9 2.5(4) . . . . ?
C9 C4 C5 C6 1.2(4) . . . . ?
C3 C4 C5 C6 -177.2(3) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C4 C5 C6 C30 -179.2(3) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C30 C6 C7 C8 178.8(3) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C8 C19 -179.6(3) . . . 3_666 ?
C7 C8 C9 C4 2.3(4) . . . . ?
C19 C8 C9 C4 -178.5(2) 3_666 . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C19 C8 C9 C10 -0.7(4) 3_666 . . . ?
C5 C4 C9 C8 -2.7(4) . . . . ?
C3 C4 C9 C8 175.7(2) . . . . ?
C5 C4 C9 C10 179.6(2) . . . . ?
C3 C4 C9 C10 -2.0(4) . . . . ?
C8 C9 C10 C21 2.2(4) . . . 3_666 ?
C4 C9 C10 C21 180.0(2) . . . 3_666 ?
C8 C9 C10 C11 -178.1(2) . . . . ?
C4 C9 C10 C11 -0.3(4) . . . . ?
C21 C10 C11 C21 0.0(4) 3_666 . . . ?
C9 C10 C11 C21 -179.7(2) . . . . ?
C21 C10 C11 C12 -178.0(2) 3_666 . . . ?
C9 C10 C11 C12 2.3(4) . . . . ?
C2 C3 C12 C13 -1.2(4) . . . . ?
C4 C3 C12 C13 -179.6(2) . . . . ?
C2 C3 C12 C11 177.8(2) . . . . ?
C4 C3 C12 C11 -0.6(4) . . . . ?
C10 C11 C12 C3 -1.8(4) . . . . ?
C21 C11 C12 C3 -179.8(2) . . . . ?
C10 C11 C12 C13 177.2(2) . . . . ?
C21 C11 C12 C13 -0.8(4) . . . . ?
C3 C12 C13 C14 3.9(4) . . . . ?
C11 C12 C13 C14 -175.1(2) . . . . ?
C3 C12 C13 C15 -177.0(2) . . . . ?
C11 C12 C13 C15 4.0(4) . . . . ?
C2 C1 C14 C13 -0.7(4) . . . . ?
C22 C1 C14 C13 177.8(3) . . . . ?
C12 C13 C14 C1 -3.0(4) . . . . ?
C15 C13 C14 C1 177.9(3) . . . . ?
C14 C13 C15 C16 -6.6(4) . . . . ?
C12 C13 C15 C16 174.3(3) . . . . ?
C14 C13 C15 C20 175.1(3) . . . . ?
C12 C13 C15 C20 -4.0(4) . . . . ?
C20 C15 C16 C17 -0.4(4) . . . . ?
C13 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C38 177.9(3) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C38 C17 C18 C19 -178.2(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C17 C18 C19 C8 -178.1(3) . . . 3_666 ?
C18 C19 C20 C15 -2.4(4) . . . . ?
C8 C19 C20 C15 176.6(2) 3_666 . . . ?
C18 C19 C20 C21 177.4(3) . . . . ?
C8 C19 C20 C21 -3.7(4) 3_666 . . . ?
C16 C15 C20 C19 2.2(4) . . . . ?
C13 C15 C20 C19 -179.5(2) . . . . ?
C16 C15 C20 C21 -177.6(2) . . . . ?
C13 C15 C20 C21 0.8(4) . . . . ?
C10 C11 C21 C10 0.0(4) . . . 3_666 ?
C12 C11 C21 C10 178.0(2) . . . 3_666 ?
C10 C11 C21 C20 179.5(2) . . . . ?
C12 C11 C21 C20 -2.4(4) . . . . ?
C19 C20 C21 C10 2.2(4) . . . 3_666 ?
C15 C20 C21 C10 -178.0(2) . . . 3_666 ?
C19 C20 C21 C11 -177.3(2) . . . . ?
C15 C20 C21 C11 2.4(4) . . . . ?
C14 C1 C22 C27 73.1(4) . . . . ?
C2 C1 C22 C27 -108.4(3) . . . . ?
C14 C1 C22 C23 -109.3(3) . . . . ?
C2 C1 C22 C23 69.1(4) . . . . ?
C27 C22 C23 C24 -1.5(5) . . . . ?
C1 C22 C23 C24 -179.1(3) . . . . ?
C27 C22 C23 C28 177.3(3) . . . . ?
C1 C22 C23 C28 -0.3(5) . . . . ?
C22 C23 C24 C25 0.9(6) . . . . ?
C28 C23 C24 C25 -177.9(4) . . . . ?
C23 C24 C25 C26 -1.0(6) . . . . ?
C24 C25 C26 C27 1.7(7) . . . . ?
C23 C22 C27 C26 2.1(5) . . . . ?
C1 C22 C27 C26 179.7(3) . . . . ?
C23 C22 C27 C29 -177.4(3) . . . . ?
C1 C22 C27 C29 0.2(5) . . . . ?
C25 C26 C27 C22 -2.2(6) . . . . ?
C25 C26 C27 C29 177.3(4) . . . . ?
C5 C6 C30 C31 105.6(3) . . . . ?
C7 C6 C30 C31 -74.2(4) . . . . ?
C5 C6 C30 C35 -72.3(4) . . . . ?
C7 C6 C30 C35 107.9(3) . . . . ?
C35 C30 C31 C32 -1.4(5) . . . . ?
C6 C30 C31 C32 -179.3(3) . . . . ?
C35 C30 C31 C36 -178.4(4) . . . . ?
C6 C30 C31 C36 3.7(5) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C36 C31 C32 C33 177.6(4) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
C33 C34 C35 C30 -1.4(5) . . . . ?
C33 C34 C35 C37 179.6(4) . . . . ?
C31 C30 C35 C34 1.8(5) . . . . ?
C6 C30 C35 C34 179.7(3) . . . . ?
C31 C30 C35 C37 -179.2(3) . . . . ?
C6 C30 C35 C37 -1.3(5) . . . . ?
C18 C17 C38 C39 105.5(4) . . . . ?
C16 C17 C38 C39 -73.5(4) . . . . ?
C18 C17 C38 C43 -73.5(4) . . . . ?
C16 C17 C38 C43 107.5(4) . . . . ?
C43 C38 C39 C40 0.7(5) . . . . ?
C17 C38 C39 C40 -178.3(3) . . . . ?
C43 C38 C39 C44 179.1(4) . . . . ?
C17 C38 C39 C44 0.1(5) . . . . ?
C38 C39 C40 C41 -1.5(6) . . . . ?
C44 C39 C40 C41 -180.0(4) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
C40 C41 C42 C43 -0.5(7) . . . . ?
C39 C38 C43 C42 0.2(5) . . . . ?
C17 C38 C43 C42 179.2(3) . . . . ?
C39 C38 C43 C45 179.7(3) . . . . ?
C17 C38 C43 C45 -1.3(5) . . . . ?
C41 C42 C43 C38 -0.3(6) . . . . ?
C41 C42 C43 C45 -179.8(4) . . . . ?

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.072




