# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 2312745'
loop_
_audit_author_name
_audit_author_address
'Yoshitaka Aramaki'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-12-07 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1,3,7-Tri-tert-butylpyrene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34'
_chemical_formula_weight         370.55

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   9.5389(12)
_cell_length_b                   28.047(4)
_cell_length_c                   16.886(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.148(4)
_cell_angle_gamma                90
_cell_volume                     4460.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3353
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       Platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            33500
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         25.499
_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 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8275
_reflns_number_gt                5669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    0.992

_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       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_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_abs_structure_details 
;
 Flack x determined using 2162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8275
_refine_ls_number_parameters     523
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.970
_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 0.1446(4) 0.34607(12) 0.5909(2) 0.0187(8) Uani 1 1 d . . . . .
C2 C 0.2514(4) 0.32262(12) 0.6423(2) 0.0186(8) Uani 1 1 d . . . . .
H1 H 0.243846 0.288968 0.646407 0.022 Uiso 1 1 calc R U . . .
C3 C 0.3685(4) 0.34441(12) 0.6884(2) 0.0184(8) Uani 1 1 d . . . . .
C4 C 0.3791(4) 0.39460(12) 0.6836(2) 0.0172(8) Uani 1 1 d . . . . .
C5 C 0.4896(4) 0.42220(13) 0.7302(2) 0.0209(8) Uani 1 1 d . . . . .
H2 H 0.559045 0.406152 0.767359 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4987(4) 0.47011(12) 0.7233(2) 0.0201(8) Uani 1 1 d . . . . .
H3 H 0.574281 0.486651 0.755295 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1842(3) 0.49757(12) 0.5696(2) 0.0189(8) Uani 1 1 d . . . . .
C15 C 0.2735(4) 0.42019(11) 0.6299(2) 0.0163(8) Uani 1 1 d . . . . .
C16 C 0.2844(4) 0.47097(11) 0.6233(2) 0.0156(8) Uani 1 1 d . . . . .
C7 C 0.3977(4) 0.49623(12) 0.6692(2) 0.0179(8) Uani 1 1 d . . . . .
C14 C 0.1572(3) 0.39598(12) 0.5829(2) 0.0165(8) Uani 1 1 d . . . . .
C8 C 0.4088(4) 0.54573(12) 0.6600(2) 0.0230(9) Uani 1 1 d . . . . .
H4 H 0.486034 0.562022 0.690962 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3111(4) 0.57179(12) 0.6075(2) 0.0213(8) Uani 1 1 d . . . . .
C10 C 0.1994(4) 0.54674(12) 0.5629(2) 0.0213(9) Uani 1 1 d . . . . .
H5 H 0.131061 0.563814 0.526574 0.026 Uiso 1 1 calc R U . . .
C12 C 0.0702(4) 0.47213(13) 0.5232(2) 0.0233(9) Uani 1 1 d . . . . .
H6 H 0.001577 0.489181 0.487052 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0574(4) 0.42469(13) 0.5294(2) 0.0236(9) Uani 1 1 d . . . . .
H7 H -0.020448 0.409286 0.497433 0.028 Uiso 1 1 calc R U . . .
C17 C 0.0187(4) 0.31688(13) 0.5474(2) 0.0273(9) Uani 1 1 d . . . . .
C18 C 0.0308(5) 0.26415(15) 0.5700(3) 0.0568(15) Uani 1 1 d . . . . .
H8 H 0.118414 0.251042 0.555344 0.085 Uiso 1 1 calc R U . . .
H9 H -0.051040 0.246833 0.541307 0.085 Uiso 1 1 calc R U . . .
H10 H 0.032876 0.260737 0.627953 0.085 Uiso 1 1 calc R U . . .
C19 C -0.1202(4) 0.33431(16) 0.5725(3) 0.0450(12) Uani 1 1 d . . . . .
H11 H -0.112535 0.332465 0.631015 0.067 Uiso 1 1 calc R U . . .
H12 H -0.198900 0.314183 0.547497 0.067 Uiso 1 1 calc R U . . .
H13 H -0.137780 0.367408 0.555159 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0147(5) 0.31878(16) 0.4566(3) 0.0426(11) Uani 1 1 d . . . . .
H14 H 0.006460 0.352011 0.438515 0.064 Uiso 1 1 calc R U . . .
H15 H -0.067242 0.300611 0.429955 0.064 Uiso 1 1 calc R U . . .
H16 H 0.102160 0.304925 0.443050 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4783(4) 0.31293(12) 0.7413(2) 0.0216(8) Uani 1 1 d . . . . .
C22 C 0.4459(4) 0.25929(13) 0.7304(3) 0.0315(10) Uani 1 1 d . . . . .
H17 H 0.352970 0.252415 0.745528 0.047 Uiso 1 1 calc R U . . .
H18 H 0.519226 0.240874 0.764550 0.047 Uiso 1 1 calc R U . . .
H19 H 0.444917 0.250476 0.674151 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6274(4) 0.31984(14) 0.7186(2) 0.0284(9) Uani 1 1 d . . . . .
H20 H 0.626530 0.309520 0.663047 0.043 Uiso 1 1 calc R U . . .
H21 H 0.696491 0.300788 0.754472 0.043 Uiso 1 1 calc R U . . .
H22 H 0.653817 0.353591 0.723739 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4768(4) 0.32369(13) 0.8306(2) 0.0277(9) Uani 1 1 d . . . . .
H23 H 0.501862 0.357190 0.841624 0.042 Uiso 1 1 calc R U . . .
H24 H 0.545855 0.303171 0.863734 0.042 Uiso 1 1 calc R U . . .
H25 H 0.381718 0.317549 0.843367 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3248(4) 0.62575(12) 0.5955(2) 0.0269(9) Uani 1 1 d . . . . .
C26 C 0.3341(4) 0.63577(13) 0.5072(2) 0.0299(9) Uani 1 1 d . . . . .
H26 H 0.245830 0.625597 0.473525 0.045 Uiso 1 1 calc R U . . .
H27 H 0.414201 0.618115 0.491759 0.045 Uiso 1 1 calc R U . . .
H28 H 0.348070 0.670001 0.499769 0.045 Uiso 1 1 calc R U . . .
C27 C 0.1939(5) 0.65165(14) 0.6163(3) 0.0458(13) Uani 1 1 d . . . . .
H29 H 0.203929 0.686011 0.608268 0.069 Uiso 1 1 calc R U . . .
H30 H 0.185302 0.645438 0.672418 0.069 Uiso 1 1 calc R U . . .
H31 H 0.108696 0.640056 0.581415 0.069 Uiso 1 1 calc R U . . .
C28 C 0.4575(5) 0.64555(14) 0.6475(3) 0.0443(12) Uani 1 1 d . . . . .
H32 H 0.541995 0.630520 0.632258 0.066 Uiso 1 1 calc R U . . .
H33 H 0.453564 0.638754 0.704081 0.066 Uiso 1 1 calc R U . . .
H34 H 0.462121 0.680106 0.639722 0.066 Uiso 1 1 calc R U . . .
C29 C 0.6986(3) 0.48581(12) 0.4062(2) 0.0166(8) Uani 1 1 d . . . . .
C30 C 0.7668(4) 0.45836(12) 0.3551(2) 0.0183(8) Uani 1 1 d . . . . .
H35 H 0.741957 0.425582 0.349920 0.022 Uiso 1 1 calc R U . . .
C31 C 0.8687(3) 0.47493(12) 0.3108(2) 0.0183(8) Uani 1 1 d . . . . .
C32 C 0.9064(4) 0.52382(12) 0.3173(2) 0.0187(8) Uani 1 1 d . . . . .
C33 C 1.0058(4) 0.54618(13) 0.2732(2) 0.0266(9) Uani 1 1 d . . . . .
H36 H 1.049616 0.527280 0.237356 0.032 Uiso 1 1 calc R U . . .
C34 C 1.0392(4) 0.59286(13) 0.2806(2) 0.0279(9) Uani 1 1 d . . . . .
H37 H 1.104806 0.605900 0.249633 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9782(4) 0.62300(12) 0.3338(2) 0.0202(8) Uani 1 1 d . . . . .
C36 C 1.0113(4) 0.67135(13) 0.3410(2) 0.0235(8) Uani 1 1 d . . . . .
H38 H 1.075539 0.684324 0.309128 0.028 Uiso 1 1 calc R U . . .
C37 C 0.9536(4) 0.70150(12) 0.3933(2) 0.0211(8) Uani 1 1 d . . . . .
C38 C 0.8601(4) 0.68121(12) 0.4387(2) 0.0223(9) Uani 1 1 d . . . . .
H39 H 0.819626 0.700864 0.474972 0.027 Uiso 1 1 calc R U . . .
C39 C 0.8229(4) 0.63274(12) 0.4331(2) 0.0181(8) Uani 1 1 d . . . . .
C40 C 0.7254(4) 0.61251(12) 0.4795(2) 0.0208(8) Uani 1 1 d . . . . .
H40 H 0.687118 0.631968 0.516862 0.025 Uiso 1 1 calc R U . . .
C41 C 0.6865(4) 0.56633(12) 0.4715(2) 0.0188(8) Uani 1 1 d . . . . .
H41 H 0.620546 0.554420 0.503283 0.023 Uiso 1 1 calc R U . . .
C42 C 0.7404(4) 0.53421(12) 0.4168(2) 0.0170(8) Uani 1 1 d . . . . .
C43 C 0.8421(3) 0.55325(12) 0.3711(2) 0.0168(8) Uani 1 1 d . . . . .
C44 C 0.8813(4) 0.60268(12) 0.3793(2) 0.0169(8) Uani 1 1 d . . . . .
C45 C 0.5826(4) 0.46232(13) 0.4475(2) 0.0218(9) Uani 1 1 d . . . . .
C46 C 0.4402(4) 0.48891(14) 0.4266(2) 0.0300(9) Uani 1 1 d . . . . .
H42 H 0.411505 0.489430 0.368236 0.045 Uiso 1 1 calc R U . . .
H43 H 0.451078 0.521671 0.446804 0.045 Uiso 1 1 calc R U . . .
H44 H 0.367468 0.472535 0.451408 0.045 Uiso 1 1 calc R U . . .
C47 C 0.6303(4) 0.45929(13) 0.5386(2) 0.0278(9) Uani 1 1 d . . . . .
H45 H 0.562618 0.439836 0.562496 0.042 Uiso 1 1 calc R U . . .
H46 H 0.634124 0.491412 0.561661 0.042 Uiso 1 1 calc R U . . .
H47 H 0.724718 0.444668 0.549774 0.042 Uiso 1 1 calc R U . . .
C48 C 0.5513(4) 0.41099(13) 0.4187(3) 0.0358(11) Uani 1 1 d . . . . .
H48 H 0.637653 0.391732 0.431512 0.054 Uiso 1 1 calc R U . . .
H49 H 0.519649 0.410905 0.360611 0.054 Uiso 1 1 calc R U . . .
H50 H 0.476598 0.397539 0.445696 0.054 Uiso 1 1 calc R U . . .
C49 C 0.9342(4) 0.43962(12) 0.2566(2) 0.0217(8) Uani 1 1 d . . . . .
C50 C 0.8757(4) 0.38857(12) 0.2613(2) 0.0309(10) Uani 1 1 d . . . . .
H51 H 0.923017 0.367252 0.227903 0.046 Uiso 1 1 calc R U . . .
H52 H 0.773276 0.388518 0.242018 0.046 Uiso 1 1 calc R U . . .
H53 H 0.893844 0.377511 0.317081 0.046 Uiso 1 1 calc R U . . .
C51 C 0.8942(4) 0.45431(13) 0.1679(2) 0.0298(9) Uani 1 1 d . . . . .
H54 H 0.928250 0.486745 0.160629 0.045 Uiso 1 1 calc R U . . .
H55 H 0.790784 0.453294 0.152415 0.045 Uiso 1 1 calc R U . . .
H56 H 0.938240 0.432225 0.134127 0.045 Uiso 1 1 calc R U . . .
C52 C 1.0963(4) 0.43635(14) 0.2836(2) 0.0329(10) Uani 1 1 d . . . . .
H57 H 1.138876 0.467902 0.279820 0.049 Uiso 1 1 calc R U . . .
H58 H 1.136808 0.413931 0.248900 0.049 Uiso 1 1 calc R U . . .
H59 H 1.116083 0.425150 0.339239 0.049 Uiso 1 1 calc R U . . .
C53 C 0.9851(4) 0.75527(13) 0.3982(2) 0.0252(9) Uani 1 1 d . . . . .
C54 C 0.8634(5) 0.78186(15) 0.3469(3) 0.0455(12) Uani 1 1 d . . . . .
H60 H 0.857371 0.772021 0.290799 0.068 Uiso 1 1 calc R U . . .
H61 H 0.880901 0.816265 0.351300 0.068 Uiso 1 1 calc R U . . .
H62 H 0.773962 0.774361 0.365787 0.068 Uiso 1 1 calc R U . . .
C55 C 0.9978(5) 0.77308(14) 0.4843(3) 0.0458(12) Uani 1 1 d . . . . .
H63 H 1.026194 0.806692 0.486591 0.069 Uiso 1 1 calc R U . . .
H64 H 1.069425 0.754215 0.518817 0.069 Uiso 1 1 calc R U . . .
H65 H 0.905959 0.769781 0.502750 0.069 Uiso 1 1 calc R U . . .
C56 C 1.1221(5) 0.76755(15) 0.3668(4) 0.0574(15) Uani 1 1 d . . . . .
H66 H 1.112540 0.758939 0.309981 0.086 Uiso 1 1 calc R U . . .
H67 H 1.201206 0.749773 0.397346 0.086 Uiso 1 1 calc R U . . .
H68 H 1.140456 0.801835 0.373012 0.086 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 C2 1.394(5) . ?
C1 C14 1.413(5) . ?
C1 C17 1.540(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.415(5) . ?
C3 C21 1.542(5) . ?
C4 C15 1.436(5) . ?
C4 C5 1.438(5) . ?
C5 C6 1.353(5) . ?
C6 C7 1.421(5) . ?
C11 C10 1.393(5) . ?
C11 C16 1.420(5) . ?
C11 C12 1.427(5) . ?
C15 C14 1.429(5) . ?
C15 C16 1.434(4) . ?
C16 C7 1.415(5) . ?
C7 C8 1.403(5) . ?
C14 C13 1.448(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.394(5) . ?
C9 C25 1.535(5) . ?
C12 C13 1.342(5) . ?
C17 C18 1.528(5) . ?
C17 C20 1.528(6) . ?
C17 C19 1.534(6) . ?
C21 C24 1.540(5) . ?
C21 C22 1.541(5) . ?
C21 C23 1.543(5) . ?
C25 C28 1.526(6) . ?
C25 C27 1.533(6) . ?
C25 C26 1.535(5) . ?
C29 C30 1.393(5) . ?
C29 C42 1.418(5) . ?
C29 C45 1.547(5) . ?
C30 C31 1.397(5) . ?
C31 C32 1.417(5) . ?
C31 C49 1.545(5) . ?
C32 C43 1.436(5) . ?
C32 C33 1.439(5) . ?
C33 C34 1.349(5) . ?
C34 C35 1.423(5) . ?
C35 C36 1.393(5) . ?
C35 C44 1.413(5) . ?
C36 C37 1.397(5) . ?
C37 C38 1.388(5) . ?
C37 C53 1.537(5) . ?
C38 C39 1.404(5) . ?
C39 C44 1.417(5) . ?
C39 C40 1.425(5) . ?
C40 C41 1.348(5) . ?
C41 C42 1.442(5) . ?
C42 C43 1.435(5) . ?
C43 C44 1.437(5) . ?
C45 C48 1.534(5) . ?
C45 C47 1.535(5) . ?
C45 C46 1.540(5) . ?
C49 C51 1.543(5) . ?
C49 C50 1.543(5) . ?
C49 C52 1.544(5) . ?
C53 C55 1.523(6) . ?
C53 C56 1.525(6) . ?
C53 C54 1.527(5) . ?

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 C14 117.5(3) . . ?
C2 C1 C17 118.9(3) . . ?
C14 C1 C17 123.5(3) . . ?
C1 C2 C3 125.5(3) . . ?
C2 C3 C4 117.5(3) . . ?
C2 C3 C21 118.8(3) . . ?
C4 C3 C21 123.7(3) . . ?
C3 C4 C15 118.9(3) . . ?
C3 C4 C5 123.9(3) . . ?
C15 C4 C5 117.2(3) . . ?
C6 C5 C4 122.6(3) . . ?
C5 C6 C7 121.4(3) . . ?
C10 C11 C16 120.3(3) . . ?
C10 C11 C12 122.0(3) . . ?
C16 C11 C12 117.7(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 C4 121.2(3) . . ?
C16 C15 C4 119.5(3) . . ?
C7 C16 C11 117.7(3) . . ?
C7 C16 C15 120.9(3) . . ?
C11 C16 C15 121.4(3) . . ?
C8 C7 C16 120.0(3) . . ?
C8 C7 C6 121.7(3) . . ?
C16 C7 C6 118.3(3) . . ?
C1 C14 C15 119.2(3) . . ?
C1 C14 C13 123.6(3) . . ?
C15 C14 C13 117.2(3) . . ?
C9 C8 C7 122.5(3) . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C25 122.8(3) . . ?
C10 C9 C25 120.0(3) . . ?
C11 C10 C9 122.4(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 122.8(3) . . ?
C18 C17 C20 105.9(3) . . ?
C18 C17 C19 105.9(4) . . ?
C20 C17 C19 112.4(4) . . ?
C18 C17 C1 111.9(3) . . ?
C20 C17 C1 110.8(3) . . ?
C19 C17 C1 109.9(3) . . ?
C24 C21 C22 106.0(3) . . ?
C24 C21 C3 110.2(3) . . ?
C22 C21 C3 112.6(3) . . ?
C24 C21 C23 111.8(3) . . ?
C22 C21 C23 105.5(3) . . ?
C3 C21 C23 110.6(3) . . ?
C28 C25 C27 109.1(3) . . ?
C28 C25 C26 108.8(3) . . ?
C27 C25 C26 108.1(3) . . ?
C28 C25 C9 111.3(3) . . ?
C27 C25 C9 110.4(3) . . ?
C26 C25 C9 109.1(3) . . ?
C30 C29 C42 117.2(3) . . ?
C30 C29 C45 118.9(3) . . ?
C42 C29 C45 123.9(3) . . ?
C29 C30 C31 125.5(3) . . ?
C30 C31 C32 118.0(3) . . ?
C30 C31 C49 119.0(3) . . ?
C32 C31 C49 123.0(3) . . ?
C31 C32 C43 118.5(3) . . ?
C31 C32 C33 124.1(3) . . ?
C43 C32 C33 117.4(3) . . ?
C34 C33 C32 122.7(3) . . ?
C33 C34 C35 121.4(3) . . ?
C36 C35 C44 120.2(3) . . ?
C36 C35 C34 121.6(3) . . ?
C44 C35 C34 118.2(3) . . ?
C35 C36 C37 122.5(3) . . ?
C38 C37 C36 117.0(3) . . ?
C38 C37 C53 120.6(3) . . ?
C36 C37 C53 122.3(3) . . ?
C37 C38 C39 122.5(3) . . ?
C38 C39 C44 119.9(3) . . ?
C38 C39 C40 121.9(3) . . ?
C44 C39 C40 118.2(3) . . ?
C41 C40 C39 121.4(3) . . ?
C40 C41 C42 122.9(3) . . ?
C29 C42 C43 119.3(3) . . ?
C29 C42 C41 123.8(3) . . ?
C43 C42 C41 116.9(3) . . ?
C42 C43 C32 121.3(3) . . ?
C42 C43 C44 119.7(3) . . ?
C32 C43 C44 119.0(3) . . ?
C35 C44 C39 117.8(3) . . ?
C35 C44 C43 121.3(3) . . ?
C39 C44 C43 120.9(3) . . ?
C48 C45 C47 106.1(3) . . ?
C48 C45 C46 105.2(3) . . ?
C47 C45 C46 111.5(3) . . ?
C48 C45 C29 112.0(3) . . ?
C47 C45 C29 110.9(3) . . ?
C46 C45 C29 111.0(3) . . ?
C51 C49 C50 105.2(3) . . ?
C51 C49 C52 112.6(3) . . ?
C50 C49 C52 106.4(3) . . ?
C51 C49 C31 110.1(3) . . ?
C50 C49 C31 112.4(3) . . ?
C52 C49 C31 110.1(3) . . ?
C55 C53 C56 108.3(4) . . ?
C55 C53 C54 108.6(3) . . ?
C56 C53 C54 108.0(4) . . ?
C55 C53 C37 111.0(3) . . ?
C56 C53 C37 111.9(3) . . ?
C54 C53 C37 108.9(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
C14 C1 C2 C3 1.7(5) . . . . ?
C17 C1 C2 C3 -177.2(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C21 -179.1(3) . . . . ?
C2 C3 C4 C15 -2.5(5) . . . . ?
C21 C3 C4 C15 177.6(3) . . . . ?
C2 C3 C4 C5 176.9(3) . . . . ?
C21 C3 C4 C5 -3.0(5) . . . . ?
C3 C4 C5 C6 178.7(3) . . . . ?
C15 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C3 C4 C15 C14 1.4(5) . . . . ?
C5 C4 C15 C14 -178.1(3) . . . . ?
C3 C4 C15 C16 -178.8(3) . . . . ?
C5 C4 C15 C16 1.7(4) . . . . ?
C10 C11 C16 C7 0.4(5) . . . . ?
C12 C11 C16 C7 180.0(3) . . . . ?
C10 C11 C16 C15 -178.4(3) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
C14 C15 C16 C7 179.6(3) . . . . ?
C4 C15 C16 C7 -0.2(4) . . . . ?
C14 C15 C16 C11 -1.7(5) . . . . ?
C4 C15 C16 C11 178.5(3) . . . . ?
C11 C16 C7 C8 -0.7(5) . . . . ?
C15 C16 C7 C8 178.0(3) . . . . ?
C11 C16 C7 C6 180.0(3) . . . . ?
C15 C16 C7 C6 -1.3(5) . . . . ?
C5 C6 C7 C8 -178.1(3) . . . . ?
C5 C6 C7 C16 1.2(5) . . . . ?
C2 C1 C14 C15 -2.8(5) . . . . ?
C17 C1 C14 C15 176.0(3) . . . . ?
C2 C1 C14 C13 177.5(3) . . . . ?
C17 C1 C14 C13 -3.6(5) . . . . ?
C16 C15 C14 C1 -178.4(3) . . . . ?
C4 C15 C14 C1 1.4(5) . . . . ?
C16 C15 C14 C13 1.2(4) . . . . ?
C4 C15 C14 C13 -179.0(3) . . . . ?
C16 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 C25 -178.3(3) . . . . ?
C16 C11 C10 C9 0.1(5) . . . . ?
C12 C11 C10 C9 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C25 C9 C10 C11 178.0(3) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C1 C14 C13 C12 179.3(3) . . . . ?
C15 C14 C13 C12 -0.4(5) . . . . ?
C2 C1 C17 C18 1.1(5) . . . . ?
C14 C1 C17 C18 -177.8(4) . . . . ?
C2 C1 C17 C20 -116.8(4) . . . . ?
C14 C1 C17 C20 64.3(5) . . . . ?
C2 C1 C17 C19 118.4(4) . . . . ?
C14 C1 C17 C19 -60.5(5) . . . . ?
C2 C3 C21 C24 -113.9(4) . . . . ?
C4 C3 C21 C24 65.9(4) . . . . ?
C2 C3 C21 C22 4.2(5) . . . . ?
C4 C3 C21 C22 -176.0(3) . . . . ?
C2 C3 C21 C23 122.0(3) . . . . ?
C4 C3 C21 C23 -58.2(4) . . . . ?
C8 C9 C25 C28 0.5(5) . . . . ?
C10 C9 C25 C28 -177.6(3) . . . . ?
C8 C9 C25 C27 -120.8(4) . . . . ?
C10 C9 C25 C27 61.1(4) . . . . ?
C8 C9 C25 C26 120.6(4) . . . . ?
C10 C9 C25 C26 -57.5(4) . . . . ?
C42 C29 C30 C31 -2.8(5) . . . . ?
C45 C29 C30 C31 176.9(3) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C29 C30 C31 C49 -179.9(3) . . . . ?
C30 C31 C32 C43 2.3(5) . . . . ?
C49 C31 C32 C43 -178.2(3) . . . . ?
C30 C31 C32 C33 -177.8(3) . . . . ?
C49 C31 C32 C33 1.7(5) . . . . ?
C31 C32 C33 C34 179.9(4) . . . . ?
C43 C32 C33 C34 -0.2(5) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 -179.3(4) . . . . ?
C33 C34 C35 C44 0.2(5) . . . . ?
C44 C35 C36 C37 1.0(5) . . . . ?
C34 C35 C36 C37 -179.5(4) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C35 C36 C37 C53 -177.1(3) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C53 C37 C38 C39 176.8(3) . . . . ?
C37 C38 C39 C44 -0.2(5) . . . . ?
C37 C38 C39 C40 -179.3(3) . . . . ?
C38 C39 C40 C41 177.5(3) . . . . ?
C44 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C30 C29 C42 C43 4.1(5) . . . . ?
C45 C29 C42 C43 -175.6(3) . . . . ?
C30 C29 C42 C41 -175.9(3) . . . . ?
C45 C29 C42 C41 4.3(5) . . . . ?
C40 C41 C42 C29 -178.6(3) . . . . ?
C40 C41 C42 C43 1.3(5) . . . . ?
C29 C42 C43 C32 -2.4(5) . . . . ?
C41 C42 C43 C32 177.6(3) . . . . ?
C29 C42 C43 C44 177.7(3) . . . . ?
C41 C42 C43 C44 -2.2(4) . . . . ?
C31 C32 C43 C42 -0.9(5) . . . . ?
C33 C32 C43 C42 179.1(3) . . . . ?
C31 C32 C43 C44 178.9(3) . . . . ?
C33 C32 C43 C44 -1.0(5) . . . . ?
C36 C35 C44 C39 -1.5(5) . . . . ?
C34 C35 C44 C39 179.0(3) . . . . ?
C36 C35 C44 C43 178.1(3) . . . . ?
C34 C35 C44 C43 -1.5(5) . . . . ?
C38 C39 C44 C35 1.1(5) . . . . ?
C40 C39 C44 C35 -179.8(3) . . . . ?
C38 C39 C44 C43 -178.5(3) . . . . ?
C40 C39 C44 C43 0.6(5) . . . . ?
C42 C43 C44 C35 -178.3(3) . . . . ?
C32 C43 C44 C35 1.9(5) . . . . ?
C42 C43 C44 C39 1.3(5) . . . . ?
C32 C43 C44 C39 -178.6(3) . . . . ?
C30 C29 C45 C48 -4.9(4) . . . . ?
C42 C29 C45 C48 174.9(3) . . . . ?
C30 C29 C45 C47 113.4(4) . . . . ?
C42 C29 C45 C47 -66.9(4) . . . . ?
C30 C29 C45 C46 -122.1(3) . . . . ?
C42 C29 C45 C46 57.7(4) . . . . ?
C30 C31 C49 C51 115.8(3) . . . . ?
C32 C31 C49 C51 -63.7(4) . . . . ?
C30 C31 C49 C50 -1.1(4) . . . . ?
C32 C31 C49 C50 179.4(3) . . . . ?
C30 C31 C49 C52 -119.6(4) . . . . ?
C32 C31 C49 C52 61.0(4) . . . . ?
C38 C37 C53 C55 40.1(5) . . . . ?
C36 C37 C53 C55 -143.0(4) . . . . ?
C38 C37 C53 C56 161.2(4) . . . . ?
C36 C37 C53 C56 -21.8(5) . . . . ?
C38 C37 C53 C54 -79.5(4) . . . . ?
C36 C37 C53 C54 97.5(4) . . . . ?

_refine_diff_density_max         0.166
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.048

