# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_TBRb
_database_code_depnum_ccdc_archive 'CCDC 2242334'
loop_
_audit_author_name
_audit_author_address
'Yasukazu HIRAO'
;Osaka University
Japan
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
y-hirao@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        
(2,8-di-tert-butyl-5,11-bis(4-tert-butylphenyl)-6,12-diphenyltetracene
_chemical_formula_moiety         'C58 H60'
_chemical_formula_sum            'C58 H60'
_chemical_formula_weight         757.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H60'
_chemical_oxdiff_usercomment     -73
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7599(3)
_cell_length_b                   12.3329(5)
_cell_length_c                   14.0691(4)
_cell_angle_alpha                92.553(3)
_cell_angle_beta                 99.746(3)
_cell_angle_gamma                104.374(3)
_cell_volume                     1115.20(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.3740
_cell_measurement_theta_min      1.7150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             408
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.892
_diffrn_reflns_theta_min         1.712
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00   1.00   0.50    2.00    --   -1.84 -57.00  90.00  148
  2  ω    -11.00  14.00   0.50    2.00    --    7.08 -99.00-150.00   50
  3  ω    -75.00  10.00   0.50    2.00    --   -1.84 -37.00 -60.00  170
  4  ω    -10.00  65.00   0.50    2.00    --   -1.84  37.00 -90.00  150
  5  ω    -14.00  60.00   0.50    2.00    --    7.08  77.00-180.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0166868000
_diffrn_orient_matrix_UB_12      -0.0054077000
_diffrn_orient_matrix_UB_13      -0.0513307000
_diffrn_orient_matrix_UB_21      -0.0134093000
_diffrn_orient_matrix_UB_22      0.0552238000
_diffrn_orient_matrix_UB_23      -0.0006902000
_diffrn_orient_matrix_UB_31      0.1081517000
_diffrn_orient_matrix_UB_32      0.0218011000
_diffrn_orient_matrix_UB_33      0.0017526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3860
_reflns_number_total             5551
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+0.2329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1987
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C21(H21), C10(H10), C13(H13), C6(H6), C12(H12), C11(H11),
 C20(H20), C18(H18), C3(H3), C4(H4)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C26(H26A,H26B,
 H26C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.7625(2) 0.19290(13) 0.53526(11) 0.0291(3) Uani 1 1 d . . . . .
C8 C 0.9483(2) 0.04397(12) 0.48454(10) 0.0275(3) Uani 1 1 d . . . . .
C7 C 0.8806(2) 0.10561(12) 0.55550(11) 0.0282(3) Uani 1 1 d . . . . .
C16 C 0.8335(2) 0.15790(13) 0.34457(11) 0.0311(3) Uani 1 1 d . . . . .
C15 C 0.9202(2) 0.06516(13) 0.38488(11) 0.0296(3) Uani 1 1 d . . . . .
C1 C 0.9150(2) 0.08431(13) 0.65340(11) 0.0312(3) Uani 1 1 d . . . . .
C2 C 0.9855(2) 0.00186(13) 0.31709(11) 0.0332(4) Uani 1 1 d . . . . .
C14 C 0.5489(2) 0.16370(14) 0.53063(13) 0.0364(4) Uani 1 1 d . . . . .
H14 H 0.477612 0.086861 0.530261 0.044 Uiso 1 1 calc R U . . .
C19 C 0.6841(3) 0.32960(14) 0.25360(11) 0.0366(4) Uani 1 1 d . . . . .
C17 C 0.9683(3) 0.25781(14) 0.33008(12) 0.0375(4) Uani 1 1 d . . . . .
H17 H 1.113711 0.268915 0.350868 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6231(3) 0.14331(15) 0.31013(12) 0.0377(4) Uani 1 1 d . . . . .
H21 H 0.527438 0.074435 0.316640 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8622(3) 0.30567(14) 0.53658(13) 0.0369(4) Uani 1 1 d . . . . .
H10 H 1.008634 0.328039 0.540888 0.044 Uiso 1 1 calc R U . . .
C22 C 0.6044(3) 0.42467(16) 0.20612(13) 0.0447(4) Uani 1 1 d . . . . .
C13 C 0.4380(3) 0.24400(15) 0.52655(14) 0.0421(4) Uani 1 1 d . . . . .
H13 H 0.291977 0.222265 0.523742 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8476(3) 0.14548(14) 0.72601(12) 0.0359(4) Uani 1 1 d . . . . .
H6 H 0.784204 0.203662 0.706787 0.043 Uiso 1 1 calc R U . . .
C5 C 0.8703(3) 0.12401(15) 0.82034(12) 0.0407(4) Uani 1 1 d . . . . .
C12 C 0.5392(3) 0.35550(16) 0.52654(15) 0.0468(5) Uani 1 1 d . . . . .
H12 H 0.463135 0.410926 0.522992 0.056 Uiso 1 1 calc R U . . .
C11 C 0.7508(3) 0.38632(15) 0.53171(15) 0.0461(5) Uani 1 1 d . . . . .
H11 H 0.821173 0.463297 0.531941 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5505(3) 0.22846(16) 0.26611(13) 0.0412(4) Uani 1 1 d . . . . .
H20 H 0.405334 0.216846 0.244063 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8944(3) 0.34201(15) 0.28564(13) 0.0400(4) Uani 1 1 d . . . . .
H18 H 0.990527 0.409825 0.277006 0.048 Uiso 1 1 calc R U . . .
C3 C 0.9602(3) 0.02115(16) 0.21633(12) 0.0436(4) Uani 1 1 d . . . . .
H3 H 0.893030 0.077032 0.194455 0.052 Uiso 1 1 calc R U . . .
C4 C 1.0290(3) -0.03789(17) 0.15188(13) 0.0474(5) Uani 1 1 d . . . . .
H4 H 1.010037 -0.021814 0.086046 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7917(4) 0.18643(18) 0.89629(14) 0.0516(5) Uani 1 1 d . . . . .
C29 C 0.6922(6) 0.2751(3) 0.8543(2) 0.0988(12) Uani 1 1 d . . . . .
H29A H 0.789935 0.326382 0.822186 0.148 Uiso 1 1 calc R U . . .
H29B H 0.655969 0.317448 0.906392 0.148 Uiso 1 1 calc R U . . .
H29C H 0.566047 0.238821 0.807082 0.148 Uiso 1 1 calc R U . . .
C30 C 0.6408(5) 0.1019(3) 0.9417(2) 0.0857(9) Uani 1 1 d . . . . .
H30A H 0.513496 0.069853 0.893926 0.129 Uiso 1 1 calc R U . . .
H30B H 0.606900 0.139312 0.997403 0.129 Uiso 1 1 calc R U . . .
H30C H 0.704256 0.041727 0.963260 0.129 Uiso 1 1 calc R U . . .
C31 C 0.9788(5) 0.2440(3) 0.9767(2) 0.0894(9) Uani 1 1 d . . . . .
H31A H 1.054923 0.188939 0.998867 0.134 Uiso 1 1 calc R U . . .
H31B H 0.929081 0.273999 1.031101 0.134 Uiso 1 1 calc R U . . .
H31C H 1.071258 0.305454 0.951101 0.134 Uiso 1 1 calc R U . . .
C26 C 0.7352(7) 0.5435(3) 0.2633(4) 0.0544(10) Uani 0.5 1 d . . P A 1
H26A H 0.877587 0.560890 0.250898 0.082 Uiso 0.5 1 calc R U P A 1
H26B H 0.738310 0.539506 0.332967 0.082 Uiso 0.5 1 calc R U P A 1
H26C H 0.669556 0.602610 0.241013 0.082 Uiso 0.5 1 calc R U P A 1
C23 C 0.6362(13) 0.4248(6) 0.1049(3) 0.077(2) Uani 0.5 1 d . . P A 1
H23A H 0.590434 0.486867 0.074994 0.116 Uiso 0.5 1 calc R U P A 1
H23B H 0.555204 0.353354 0.068777 0.116 Uiso 0.5 1 calc R U P A 1
H23C H 0.783968 0.434261 0.103633 0.116 Uiso 0.5 1 calc R U P A 1
C27 C 0.5320(11) 0.4834(5) 0.2818(4) 0.0858(18) Uani 0.5 1 d . . P A 2
H27A H 0.649945 0.518342 0.333744 0.129 Uiso 0.5 1 calc R U P A 2
H27B H 0.427314 0.429309 0.308154 0.129 Uiso 0.5 1 calc R U P A 2
H27C H 0.470672 0.541537 0.253561 0.129 Uiso 0.5 1 calc R U P A 2
C24 C 0.3840(6) 0.4199(4) 0.2147(4) 0.0607(12) Uani 0.5 1 d . . P A 1
H24A H 0.347073 0.486478 0.189532 0.091 Uiso 0.5 1 calc R U P A 1
H24B H 0.370402 0.417923 0.282922 0.091 Uiso 0.5 1 calc R U P A 1
H24C H 0.290642 0.352075 0.177331 0.091 Uiso 0.5 1 calc R U P A 1
C25 C 0.7505(14) 0.4953(8) 0.1568(9) 0.136(4) Uani 0.5 1 d . . P A 2
H25A H 0.784103 0.449349 0.106220 0.204 Uiso 0.5 1 calc R U P A 2
H25B H 0.877686 0.531709 0.203266 0.204 Uiso 0.5 1 calc R U P A 2
H25C H 0.689254 0.552740 0.127251 0.204 Uiso 0.5 1 calc R U P A 2
C32 C 0.3989(12) 0.3693(6) 0.1273(5) 0.106(2) Uani 0.5 1 d . . P A 2
H32A H 0.342036 0.428704 0.098783 0.158 Uiso 0.5 1 calc R U P A 2
H32B H 0.295510 0.320742 0.158583 0.158 Uiso 0.5 1 calc R U P A 2
H32C H 0.433569 0.324439 0.076341 0.158 Uiso 0.5 1 calc R U P A 2


_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 C7 1.5012(19) . ?
C9 C14 1.388(2) . ?
C9 C10 1.385(2) . ?
C8 C8 1.473(3) 2_756 ?
C8 C7 1.430(2) . ?
C8 C15 1.427(2) . ?
C7 C1 1.405(2) . ?
C16 C15 1.5004(19) . ?
C16 C17 1.385(2) . ?
C16 C21 1.386(2) . ?
C15 C2 1.401(2) . ?
C1 C2 1.433(2) 2_756 ?
C1 C6 1.442(2) . ?
C2 C3 1.437(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.380(2) . ?
C19 C22 1.540(2) . ?
C19 C20 1.384(3) . ?
C19 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C22 C26 1.609(5) . ?
C22 C23 1.476(5) . ?
C22 C27 1.476(6) . ?
C22 C24 1.502(4) . ?
C22 C25 1.441(7) . ?
C22 C32 1.601(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.375(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.355(2) . ?
C5 C4 1.432(2) 2_756 ?
C5 C28 1.529(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.375(3) . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.349(3) . ?
C4 H4 0.9500 . ?
C28 C29 1.511(3) . ?
C28 C30 1.513(4) . ?
C28 C31 1.543(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 C9 C7 119.24(13) . . ?
C10 C9 C7 122.01(14) . . ?
C10 C9 C14 117.91(14) . . ?
C7 C8 C8 118.86(16) . 2_756 ?
C15 C8 C8 118.88(16) . 2_756 ?
C15 C8 C7 122.26(13) . . ?
C8 C7 C9 125.51(13) . . ?
C1 C7 C9 113.69(13) . . ?
C1 C7 C8 120.76(13) . . ?
C17 C16 C15 119.39(13) . . ?
C17 C16 C21 117.72(14) . . ?
C21 C16 C15 122.44(14) . . ?
C8 C15 C16 124.67(13) . . ?
C2 C15 C8 120.68(13) . . ?
C2 C15 C16 114.56(13) . . ?
C7 C1 C2 120.11(14) . 2_756 ?
C7 C1 C6 121.57(14) . . ?
C2 C1 C6 118.31(14) 2_756 . ?
C15 C2 C1 120.69(14) . 2_756 ?
C15 C2 C3 122.13(14) . . ?
C1 C2 C3 117.17(14) 2_756 . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.37(15) . . ?
C13 C14 H14 119.3 . . ?
C20 C19 C22 121.98(15) . . ?
C18 C19 C22 121.00(16) . . ?
C18 C19 C20 117.02(14) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.05(15) . . ?
C18 C17 H17 119.5 . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.75(16) . . ?
C20 C21 H21 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.79(15) . . ?
C11 C10 H10 119.6 . . ?
C19 C22 C26 109.26(19) . . ?
C19 C22 C32 108.4(2) . . ?
C23 C22 C19 109.1(2) . . ?
C23 C22 C26 108.6(4) . . ?
C23 C22 C24 112.7(4) . . ?
C27 C22 C19 106.6(2) . . ?
C27 C22 C32 104.8(4) . . ?
C24 C22 C19 113.2(2) . . ?
C24 C22 C26 103.7(3) . . ?
C25 C22 C19 113.7(3) . . ?
C25 C22 C27 115.6(6) . . ?
C25 C22 C32 107.3(6) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.93(16) . . ?
C12 C13 H13 120.0 . . ?
C1 C6 H6 118.4 . . ?
C5 C6 C1 123.21(15) . . ?
C5 C6 H6 118.4 . . ?
C6 C5 C4 117.41(15) . 2_756 ?
C6 C5 C28 122.95(16) . . ?
C4 C5 C28 119.63(15) 2_756 . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.64(16) . . ?
C11 C12 H12 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.35(16) . . ?
C12 C11 H11 119.8 . . ?
C19 C20 C21 121.76(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C19 C18 C17 121.65(16) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.84(15) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 H4 119.0 2_756 . ?
C3 C4 C5 122.04(16) . 2_756 ?
C3 C4 H4 119.0 . . ?
C5 C28 C31 108.14(18) . . ?
C29 C28 C5 112.30(16) . . ?
C29 C28 C30 110.9(2) . . ?
C29 C28 C31 108.7(2) . . ?
C30 C28 C5 108.90(18) . . ?
C30 C28 C31 107.7(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C9 C7 C1 C2 176.17(13) . . . 2_756 ?
C9 C7 C1 C6 -2.2(2) . . . . ?
C9 C14 C13 C12 0.3(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C8 C8 C7 C9 -176.33(15) 2_756 . . . ?
C8 C8 C7 C1 1.1(2) 2_756 . . . ?
C8 C8 C15 C16 -174.83(15) 2_756 . . . ?
C8 C8 C15 C2 1.4(3) 2_756 . . . ?
C8 C7 C1 C2 -1.6(2) . . . 2_756 ?
C8 C7 C1 C6 -179.90(14) . . . . ?
C8 C15 C2 C1 -1.0(2) . . . 2_756 ?
C8 C15 C2 C3 -179.83(16) . . . . ?
C7 C9 C14 C13 170.30(16) . . . . ?
C7 C9 C10 C11 -170.52(16) . . . . ?
C7 C8 C15 C16 4.8(2) . . . . ?
C7 C8 C15 C2 -178.98(14) . . . . ?
C7 C1 C6 C5 177.12(16) . . . . ?
C16 C15 C2 C1 175.60(14) . . . 2_756 ?
C16 C15 C2 C3 -3.3(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C15 C8 C7 C9 4.0(2) . . . . ?
C15 C8 C7 C1 -178.52(14) . . . . ?
C15 C16 C17 C18 174.69(15) . . . . ?
C15 C16 C21 C20 -174.76(15) . . . . ?
C15 C2 C3 C4 178.01(18) . . . . ?
C1 C2 C3 C4 -0.9(3) 2_756 . . . ?
C1 C6 C5 C4 1.5(3) . . . 2_756 ?
C1 C6 C5 C28 -177.82(17) . . . . ?
C2 C1 C6 C5 -1.3(3) 2_756 . . . ?
C2 C3 C4 C5 0.6(3) . . . 2_756 ?
C14 C9 C7 C8 100.13(18) . . . . ?
C14 C9 C7 C1 -77.46(19) . . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
C14 C13 C12 C11 -0.7(3) . . . . ?
C17 C16 C15 C8 96.93(19) . . . . ?
C17 C16 C15 C2 -79.49(19) . . . . ?
C17 C16 C21 C20 -2.6(2) . . . . ?
C21 C16 C15 C8 -91.0(2) . . . . ?
C21 C16 C15 C2 92.57(19) . . . . ?
C21 C16 C17 C18 2.3(2) . . . . ?
C10 C9 C7 C8 -90.6(2) . . . . ?
C10 C9 C7 C1 91.81(18) . . . . ?
C10 C9 C14 C13 0.6(2) . . . . ?
C22 C19 C20 C21 -179.21(16) . . . . ?
C22 C19 C18 C17 178.88(16) . . . . ?
C13 C12 C11 C10 0.2(3) . . . . ?
C6 C5 C28 C29 -1.3(3) . . . . ?
C6 C5 C28 C30 121.9(2) . . . . ?
C6 C5 C28 C31 -121.3(2) . . . . ?
C20 C19 C22 C26 139.9(2) . . . . ?
C20 C19 C22 C23 -101.6(4) . . . . ?
C20 C19 C22 C27 80.4(4) . . . . ?
C20 C19 C22 C24 24.8(3) . . . . ?
C20 C19 C22 C25 -151.1(6) . . . . ?
C20 C19 C22 C32 -31.9(4) . . . . ?
C20 C19 C18 C17 -1.2(3) . . . . ?
C18 C19 C22 C26 -40.2(3) . . . . ?
C18 C19 C22 C23 78.3(4) . . . . ?
C18 C19 C22 C27 -99.7(4) . . . . ?
C18 C19 C22 C24 -155.3(3) . . . . ?
C18 C19 C22 C25 28.8(7) . . . . ?
C18 C19 C22 C32 148.0(4) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C4 C5 C28 C29 179.3(2) 2_756 . . . ?
C4 C5 C28 C30 -57.4(3) 2_756 . . . ?
C4 C5 C28 C31 59.3(3) 2_756 . . . ?

_olex2_submission_original_sample_id TBRb
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.644
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_DOcORb
_database_code_depnum_ccdc_archive 'CCDC 2242335'
loop_
_audit_author_name
_audit_author_address
'Yasukazu HIRAO'
;Osaka University
Japan
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
y-hirao@chem.sci.osaka-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        2,3-diocthoxy-5,6,11,12-tetraphenyltetracene
_chemical_formula_moiety         'C58 H59 O2'
_chemical_formula_sum            'C58 H59 O2'
_chemical_formula_weight         788.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H60 O2'
_chemical_oxdiff_usercomment     -73
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.0181(5)
_cell_length_b                   27.3671(10)
_cell_length_c                   14.8672(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.077(4)
_cell_angle_gamma                90
_cell_volume                     4648.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      30.8270
_cell_measurement_theta_min      1.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.814
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.138
_diffrn_reflns_theta_min         1.622
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  18.00   0.50    4.00    --    7.08-101.00 -38.00   50
  2  ω    -11.00  41.00   0.50    4.00    --    7.08 -99.00 -90.00  104
  3  ω      3.00  29.00   0.50    4.00    --    7.08 -99.00-180.00   52
  4  ω     -4.00  22.00   0.50    4.00    --    7.08  37.00 -30.00   52
  5  ω     33.00  80.00   0.50    4.00    --    7.08  57.00   0.00   94
  6  ω     50.00  75.00   0.50    4.00    --    7.08  37.00 -30.00   50
  7  ω     -8.00  19.00   0.50    4.00    --    7.08  57.00   0.00   54
  8  ω     -8.00  41.00   0.50    4.00    --    7.08 -99.00  90.00   98
  9  ω     -9.00  34.00   0.50    4.00    --    7.08 -99.00 120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059252000
_diffrn_orient_matrix_UB_12      -0.0240134000
_diffrn_orient_matrix_UB_13      0.0188564000
_diffrn_orient_matrix_UB_21      0.0399887000
_diffrn_orient_matrix_UB_22      -0.0057404000
_diffrn_orient_matrix_UB_23      -0.0249007000
_diffrn_orient_matrix_UB_31      0.0471011000
_diffrn_orient_matrix_UB_32      0.0078983000
_diffrn_orient_matrix_UB_33      0.0392813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6788
_reflns_number_total             12209
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+1.3730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.2912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C54-C55
 1.52 with sigma of 0.02
 C52-C56
 1.52 with sigma of 0.02
 C43-C52
 1.52 with sigma of 0.02
 C55-C57
 1.52 with sigma of 0.02
 C56-C58
 1.52 with sigma of 0.02
 C57-C43
 1.52 with sigma of 0.02
 C53-C55
 2.54 with sigma of 0.04
 C43-C56
 2.54 with sigma of 0.04
 C57-C52
 2.54 with sigma of 0.04
 C54-C57
 2.54 with sigma of 0.04
 C52-C58
 2.54 with sigma of 0.04
 C55-C43
 2.54 with sigma of 0.04
 C57-C43 \\sim C43-C52
 with sigma of 0.02
 C54-C55 \\sim C55-C57
 with sigma of 0.02
 C55-C57 \\sim C57-C43
 with sigma of 0.02
 C43-C52 \\sim C52-C56
 with sigma of 0.02
 C52-C56 \\sim C56-C58
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C54 \\sim C55 \\sim C57 \\sim C43 \\sim C52 \\sim C56 \\sim C58: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
4. Rigid body (RIGU) restrains
 C54, C55, C57, C43, C52, C56, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C53(H53A,H53B), C45(H45A,H45B), C54(H54A,H54B), C46(H46A,
 H46B), C47(H47A,H47B), C50(H50A,H50B), C48(H48A,H48B), C49(H49A,H49B),
 C52(H52A,H52B), C43(H43A,H43B), C55(H55A,H55B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C26(H26), C38(H38), C42(H42), C20(H20), C22(H22), C27(H27),
 C30(H30), C29(H29), C28(H28), C36(H36), C40(H40), C41(H41), C39(H39), C25(H25),
  C32(H32), C16(H16), C19(H19), C23(H23), C17(H17), C24(H24), C18(H18),
 C35(H35), C33(H33), C34(H34), C56(H56)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O52 O 0.50547(15) 0.32865(6) 0.38318(11) 0.0446(4) Uani 1 1 d . . . . .
O43 O 0.65288(15) 0.39781(6) 0.43113(11) 0.0451(4) Uani 1 1 d . . . . .
C12 C 0.67778(18) 0.37276(8) 0.19207(15) 0.0342(5) Uani 1 1 d . . . . .
C9 C 0.55275(19) 0.34186(9) 0.31498(15) 0.0365(5) Uani 1 1 d . . . . .
C7 C 0.58350(18) 0.33815(8) 0.16060(15) 0.0342(5) Uani 1 1 d . . . . .
C6 C 0.54856(18) 0.32144(8) 0.06716(15) 0.0355(5) Uani 1 1 d . . . . .
C8 C 0.52595(19) 0.32229(9) 0.22688(15) 0.0371(5) Uani 1 1 d . . . . .
H8 H 0.467801 0.297551 0.208703 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4543(2) 0.28364(9) 0.04057(15) 0.0392(5) Uani 1 1 d . . . . .
C10 C 0.63892(19) 0.38029(8) 0.34272(15) 0.0373(5) Uani 1 1 d . . . . .
C13 C 0.74734(19) 0.38287(9) 0.13493(15) 0.0365(5) Uani 1 1 d . . . . .
C11 C 0.69820(19) 0.39499(8) 0.28373(15) 0.0371(5) Uani 1 1 d . . . . .
H11 H 0.754363 0.420440 0.302999 0.045 Uiso 1 1 calc R U . . .
C5 C 0.61163(19) 0.33583(8) 0.00459(15) 0.0360(5) Uani 1 1 d . . . . .
C21 C 0.83640(19) 0.42287(9) 0.16243(16) 0.0402(5) Uani 1 1 d . . . . .
C14 C 0.72264(19) 0.36002(8) 0.04439(15) 0.0369(5) Uani 1 1 d . . . . .
C4 C 0.5716(2) 0.32708(9) -0.09478(16) 0.0406(5) Uani 1 1 d . . . . .
C3 C 0.6477(2) 0.33334(9) -0.14834(16) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.8047(2) 0.35972(9) -0.00764(17) 0.0419(5) Uani 1 1 d . . . . .
C31 C 0.4452(2) 0.31600(11) -0.14462(16) 0.0492(6) Uani 1 1 d . . . . .
C44 C 0.7386(2) 0.43497(11) 0.46654(18) 0.0520(6) Uani 1 1 d . . . . .
H44A H 0.714488 0.465587 0.430264 0.062 Uiso 1 1 calc R U . . .
H44B H 0.814993 0.424594 0.460739 0.062 Uiso 1 1 calc R U . . .
C2 C 0.7685(2) 0.34575(9) -0.10276(17) 0.0439(6) Uani 1 1 d . . . . .
C26 C 0.9395(2) 0.41940(11) 0.23797(17) 0.0487(6) Uani 1 1 d . . . . .
H26 H 0.955449 0.390462 0.275073 0.058 Uiso 1 1 calc R U . . .
C38 C 0.4853(3) 0.23528(10) 0.03353(19) 0.0532(6) Uani 1 1 d . . . . .
H38 H 0.564619 0.227015 0.041701 0.064 Uiso 1 1 calc R U . . .
C15 C 0.9317(2) 0.36581(11) 0.04323(17) 0.0489(6) Uani 1 1 d . . . . .
C42 C 0.3384(2) 0.29462(11) 0.02942(18) 0.0517(6) Uani 1 1 d . . . . .
H42 H 0.315891 0.327475 0.034990 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9871(2) 0.33016(12) 0.10860(19) 0.0560(7) Uani 1 1 d . . . . .
H20 H 0.942670 0.303580 0.120362 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8141(3) 0.46598(11) 0.1128(2) 0.0557(7) Uani 1 1 d . . . . .
H22 H 0.743505 0.469420 0.061943 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4282(3) 0.28775(11) 0.3649(2) 0.0558(7) Uani 1 1 d D . . . .
H53A H 0.466980 0.258821 0.347968 0.067 Uiso 1 1 calc R U . . .
H53B H 0.356758 0.295027 0.311830 0.067 Uiso 1 1 calc R U . . .
C45 C 0.7483(3) 0.44292(13) 0.5691(2) 0.0625(8) Uani 1 1 d . . . . .
H45A H 0.776646 0.412345 0.604396 0.075 Uiso 1 1 calc R U . . .
H45B H 0.807796 0.468509 0.595311 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6106(3) 0.32547(11) -0.24947(18) 0.0553(7) Uani 1 1 d . . . . .
H27 H 0.529948 0.320471 -0.282252 0.066 Uiso 1 1 calc R U . . .
C30 C 0.8471(3) 0.34320(11) -0.15804(19) 0.0553(7) Uani 1 1 d . . . . .
H30 H 0.928223 0.348904 -0.128255 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8085(3) 0.33284(12) -0.2517(2) 0.0638(8) Uani 1 1 d . . . . .
H29 H 0.862776 0.330790 -0.286376 0.077 Uiso 1 1 calc R U . . .
C28 C 0.6884(3) 0.32509(13) -0.2981(2) 0.0638(8) Uani 1 1 d . . . . .
H28 H 0.662014 0.319532 -0.364409 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4082(3) 0.27095(13) -0.1863(2) 0.0666(9) Uani 1 1 d . . . . .
H36 H 0.463600 0.245827 -0.183811 0.080 Uiso 1 1 calc R U . . .
C40 C 0.2854(3) 0.21002(14) 0.0031(2) 0.0697(10) Uani 1 1 d . . . . .
H40 H 0.228016 0.184904 -0.009373 0.084 Uiso 1 1 calc R U . . .
C41 C 0.2543(3) 0.25746(15) 0.0100(2) 0.0674(9) Uani 1 1 d . . . . .
H41 H 0.174701 0.265369 0.001403 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4003(3) 0.19889(12) 0.0145(2) 0.0694(9) Uani 1 1 d . . . . .
H39 H 0.422081 0.165892 0.009305 0.083 Uiso 1 1 calc R U . . .
C25 C 1.0189(3) 0.45745(13) 0.2596(2) 0.0643(8) Uani 1 1 d . . . . .
H25 H 1.089949 0.454204 0.310037 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3623(2) 0.35217(13) -0.1518(2) 0.0625(8) Uani 1 1 d . . . . .
H32 H 0.386378 0.383523 -0.125451 0.075 Uiso 1 1 calc R U . . .
C16 C 0.9981(2) 0.40437(14) 0.0265(2) 0.0648(8) Uani 1 1 d . . . . .
H16 H 0.962531 0.428710 -0.018861 0.078 Uiso 1 1 calc R U . . .
C54 C 0.3975(3) 0.27809(14) 0.4536(2) 0.0759(10) Uani 1 1 d D U . . .
H54A H 0.342190 0.250236 0.441073 0.091 Uiso 1 1 calc R U . . .
H54B H 0.469597 0.267419 0.502907 0.091 Uiso 1 1 calc R U . . .
C19 C 1.1063(3) 0.33276(15) 0.1570(2) 0.0741(10) Uani 1 1 d . . . . .
H19 H 1.143114 0.308053 0.201122 0.089 Uiso 1 1 calc R U . . .
C23 C 0.8931(3) 0.50482(13) 0.1354(3) 0.0747(9) Uani 1 1 d . . . . .
H23 H 0.876060 0.534438 0.100532 0.090 Uiso 1 1 calc R U . . .
C17 C 1.1173(3) 0.40718(17) 0.0766(2) 0.0805(11) Uani 1 1 d . . . . .
H17 H 1.162199 0.433993 0.066549 0.097 Uiso 1 1 calc R U . . .
C24 C 0.9949(3) 0.49996(14) 0.2082(3) 0.0774(10) Uani 1 1 d . . . . .
H24 H 1.049540 0.526133 0.223262 0.093 Uiso 1 1 calc R U . . .
C18 C 1.1700(3) 0.37132(18) 0.1405(3) 0.0827(12) Uani 1 1 d . . . . .
H18 H 1.251422 0.373315 0.173469 0.099 Uiso 1 1 calc R U . . .
C35 C 0.2894(4) 0.26265(18) -0.2319(2) 0.0884(13) Uani 1 1 d . . . . .
H35 H 0.264521 0.231728 -0.259969 0.106 Uiso 1 1 calc R U . . .
C33 C 0.2447(3) 0.34318(18) -0.1968(3) 0.0884(12) Uani 1 1 d . . . . .
H33 H 0.188613 0.368144 -0.200326 0.106 Uiso 1 1 calc R U . . .
C46 C 0.6367(3) 0.45768(17) 0.5858(3) 0.0876(12) Uani 1 1 d . . . . .
H46A H 0.577436 0.431781 0.561526 0.105 Uiso 1 1 calc R U . . .
H46B H 0.607169 0.487977 0.549961 0.105 Uiso 1 1 calc R U . . .
C34 C 0.2090(4) 0.2981(2) -0.2366(3) 0.1012(16) Uani 1 1 d . . . . .
H34 H 0.128344 0.291865 -0.267246 0.121 Uiso 1 1 calc R U . . .
C47 C 0.6518(4) 0.46650(19) 0.6918(3) 0.0992(14) Uani 1 1 d . . . . .
H47A H 0.689903 0.437510 0.728313 0.119 Uiso 1 1 calc R U . . .
H47B H 0.704547 0.494766 0.713970 0.119 Uiso 1 1 calc R U . . .
C51 C 0.5692(4) 0.54842(17) 0.9375(3) 0.1012(14) Uani 1 1 d . . . . .
H51A H 0.486539 0.549802 0.934256 0.152 Uiso 1 1 calc R U . . .
H51B H 0.603973 0.581011 0.951773 0.152 Uiso 1 1 calc R U . . .
H51C H 0.610792 0.525580 0.987364 0.152 Uiso 1 1 calc R U . . .
C50 C 0.5790(7) 0.5309(3) 0.8416(4) 0.158(3) Uani 1 1 d . . . . .
H50A H 0.530325 0.553026 0.792297 0.189 Uiso 1 1 calc R U . . .
H50B H 0.661183 0.535820 0.843212 0.189 Uiso 1 1 calc R U . . .
C48 C 0.5419(7) 0.4758(3) 0.7116(4) 0.158(3) Uani 1 1 d . . . . .
H48A H 0.490758 0.446905 0.690990 0.190 Uiso 1 1 calc R U . . .
H48B H 0.502543 0.503764 0.672282 0.190 Uiso 1 1 calc R U . . .
C49 C 0.5506(11) 0.4867(3) 0.8133(6) 0.229(5) Uani 1 1 d . . . . .
H49A H 0.474068 0.479174 0.822215 0.274 Uiso 1 1 calc R U . . .
H49B H 0.609072 0.464256 0.854655 0.274 Uiso 1 1 calc R U . . .
C52 C 0.2369(12) 0.4092(5) 0.5617(11) 0.310(7) Uani 1 1 d D U . . .
H52A H 0.259331 0.432788 0.519894 0.372 Uiso 1 1 calc R U . . .
H52B H 0.311291 0.396594 0.605412 0.372 Uiso 1 1 calc R U . . .
C43 C 0.1893(10) 0.3707(5) 0.5047(9) 0.281(6) Uani 1 1 d D U . . .
H43A H 0.112996 0.382030 0.462004 0.338 Uiso 1 1 calc R U . . .
H43B H 0.171725 0.345456 0.546100 0.338 Uiso 1 1 calc R U . . .
C55 C 0.3456(6) 0.3181(3) 0.4933(5) 0.157(3) Uani 1 1 d D U . . .
H55A H 0.325514 0.304134 0.547762 0.189 Uiso 1 1 calc R U . . .
H55B H 0.408965 0.342063 0.519740 0.189 Uiso 1 1 calc R U . . .
C57 C 0.2504(8) 0.3442(4) 0.4422(6) 0.211(4) Uani 1 1 d D U . . .
H57A H 0.193890 0.321806 0.398831 0.253 Uiso 1 1 calc R U . . .
H57B H 0.275318 0.368552 0.403097 0.253 Uiso 1 1 calc R U . . .
C56 C 0.1822(11) 0.4415(3) 0.6258(9) 0.232(5) Uani 1 1 d D U . . .
H56 H 0.212808 0.448726 0.691423 0.279 Uiso 1 1 calc R U . . .
C58 C 0.0808(8) 0.4561(5) 0.5625(10) 0.291(7) Uani 1 1 d D U . . .
H58A H 0.074017 0.441983 0.500417 0.437 Uiso 1 1 calc R U . . .
H58B H 0.079603 0.491830 0.557933 0.437 Uiso 1 1 calc R U . . .
H58C H 0.014937 0.445066 0.583031 0.437 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
O52 C9 1.356(3) . ?
O52 C53 1.425(3) . ?
O43 C10 1.360(3) . ?
O43 C44 1.427(3) . ?
C12 C7 1.439(3) . ?
C12 C13 1.392(3) . ?
C12 C11 1.442(3) . ?
C9 C8 1.358(3) . ?
C9 C10 1.444(3) . ?
C7 C6 1.398(3) . ?
C7 C8 1.436(3) . ?
C6 C37 1.494(3) . ?
C6 C5 1.426(3) . ?
C8 H8 0.9500 . ?
C37 C38 1.387(4) . ?
C37 C42 1.384(4) . ?
C10 C11 1.351(3) . ?
C13 C21 1.496(3) . ?
C13 C14 1.429(3) . ?
C11 H11 0.9500 . ?
C5 C14 1.442(3) . ?
C5 C4 1.425(3) . ?
C21 C26 1.394(3) . ?
C21 C22 1.373(4) . ?
C14 C1 1.430(3) . ?
C4 C3 1.397(3) . ?
C4 C31 1.500(3) . ?
C3 C2 1.439(4) . ?
C3 C27 1.446(3) . ?
C1 C2 1.398(3) . ?
C1 C15 1.488(3) . ?
C31 C36 1.390(4) . ?
C31 C32 1.385(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.509(4) . ?
C2 C30 1.434(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C15 C20 1.392(4) . ?
C15 C16 1.392(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.400(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.499(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.494(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.348(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.354(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.409(4) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.396(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.363(5) . ?
C40 C39 1.373(5) . ?
C41 H41 0.9500 . ?
C39 H39 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.373(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.471(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.370(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.366(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(6) . ?
C24 H24 0.9500 . ?
C18 H18 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.355(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.547(5) . ?
C34 H34 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.462(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.543(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.291(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.512(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C43 1.362(10) . ?
C52 C56 1.585(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C57 1.534(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C57 1.363(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C58 1.350(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C9 O52 C53 117.78(18) . . ?
C10 O43 C44 117.80(19) . . ?
C7 C12 C11 118.09(19) . . ?
C13 C12 C7 119.58(19) . . ?
C13 C12 C11 122.3(2) . . ?
O52 C9 C8 125.9(2) . . ?
O52 C9 C10 114.23(19) . . ?
C8 C9 C10 119.8(2) . . ?
C6 C7 C12 120.1(2) . . ?
C6 C7 C8 121.6(2) . . ?
C8 C7 C12 118.31(19) . . ?
C7 C6 C37 117.31(19) . . ?
C7 C6 C5 120.1(2) . . ?
C5 C6 C37 122.11(19) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C38 C37 C6 118.8(2) . . ?
C42 C37 C6 122.2(2) . . ?
C42 C37 C38 118.8(2) . . ?
O43 C10 C9 113.30(19) . . ?
C11 C10 O43 126.2(2) . . ?
C11 C10 C9 120.5(2) . . ?
C12 C13 C21 119.5(2) . . ?
C12 C13 C14 119.9(2) . . ?
C14 C13 C21 120.0(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C6 C5 C14 118.07(19) . . ?
C4 C5 C6 123.6(2) . . ?
C4 C5 C14 118.3(2) . . ?
C26 C21 C13 123.5(2) . . ?
C22 C21 C13 118.6(2) . . ?
C22 C21 C26 117.9(2) . . ?
C13 C14 C5 118.9(2) . . ?
C13 C14 C1 122.4(2) . . ?
C1 C14 C5 118.7(2) . . ?
C5 C4 C31 120.7(2) . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 C31 119.0(2) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 C27 122.0(2) . . ?
C2 C3 C27 117.7(2) . . ?
C14 C1 C15 119.7(2) . . ?
C2 C1 C14 119.9(2) . . ?
C2 C1 C15 119.5(2) . . ?
C36 C31 C4 122.3(3) . . ?
C32 C31 C4 119.2(2) . . ?
C32 C31 C36 118.5(3) . . ?
O43 C44 H44A 110.3 . . ?
O43 C44 H44B 110.3 . . ?
O43 C44 C45 107.2(2) . . ?
H44A C44 H44B 108.5 . . ?
C45 C44 H44A 110.3 . . ?
C45 C44 H44B 110.3 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 C30 122.7(2) . . ?
C30 C2 C3 117.8(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C20 C15 C1 118.0(3) . . ?
C16 C15 C1 123.3(3) . . ?
C16 C15 C20 118.6(3) . . ?
C37 C42 H42 119.9 . . ?
C37 C42 C41 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
O52 C53 H53A 110.3 . . ?
O52 C53 H53B 110.3 . . ?
O52 C53 C54 107.2(2) . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
C44 C45 H45A 108.6 . . ?
C44 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C46 C45 C44 114.5(3) . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C3 C27 H27 119.4 . . ?
C28 C27 C3 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C2 C30 H30 119.2 . . ?
C29 C30 C2 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C30 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 120.8(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.4(3) . . ?
C39 C40 H40 120.3 . . ?
C42 C41 H41 119.7 . . ?
C40 C41 C42 120.7(3) . . ?
C40 C41 H41 119.7 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(3) . . ?
C40 C39 H39 119.6 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C53 C54 H54A 107.8 . . ?
C53 C54 H54B 107.8 . . ?
H54A C54 H54B 107.1 . . ?
C55 C54 C53 118.2(4) . . ?
C55 C54 H54A 107.8 . . ?
C55 C54 H54B 107.8 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C45 C46 C47 112.6(3) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C46 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 C46 113.9(4) . . ?
C48 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C51 C50 H50A 107.3 . . ?
C51 C50 H50B 107.3 . . ?
H50A C50 H50B 106.9 . . ?
C49 C50 C51 120.2(7) . . ?
C49 C50 H50A 107.3 . . ?
C49 C50 H50B 107.3 . . ?
C47 C48 H48A 108.1 . . ?
C47 C48 H48B 108.1 . . ?
C47 C48 C49 116.7(7) . . ?
H48A C48 H48B 107.3 . . ?
C49 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C50 C49 C48 116.0(7) . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C48 C49 H49A 108.3 . . ?
C48 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
H52A C52 H52B 105.8 . . ?
C43 C52 H52A 104.9 . . ?
C43 C52 H52B 104.9 . . ?
C43 C52 C56 129.4(12) . . ?
C56 C52 H52A 104.9 . . ?
C56 C52 H52B 104.9 . . ?
C52 C43 H43A 106.4 . . ?
C52 C43 H43B 106.4 . . ?
C52 C43 C57 123.7(12) . . ?
H43A C43 H43B 106.5 . . ?
C57 C43 H43A 106.4 . . ?
C57 C43 H43B 106.4 . . ?
C54 C55 H55A 106.4 . . ?
C54 C55 H55B 106.4 . . ?
H55A C55 H55B 106.5 . . ?
C57 C55 C54 123.6(7) . . ?
C57 C55 H55A 106.4 . . ?
C57 C55 H55B 106.4 . . ?
C43 C57 H57A 109.0 . . ?
C43 C57 H57B 109.0 . . ?
C55 C57 C43 112.7(8) . . ?
C55 C57 H57A 109.0 . . ?
C55 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C52 C56 H56 129.3 . . ?
C58 C56 C52 101.5(10) . . ?
C58 C56 H56 129.3 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
O52 C9 C8 C7 -178.4(2) . . . . ?
O52 C9 C10 O43 -2.9(3) . . . . ?
O52 C9 C10 C11 176.0(2) . . . . ?
O52 C53 C54 C55 56.2(5) . . . . ?
O43 C10 C11 C12 178.4(2) . . . . ?
O43 C44 C45 C46 -58.7(4) . . . . ?
C12 C7 C6 C37 176.9(2) . . . . ?
C12 C7 C6 C5 4.6(3) . . . . ?
C12 C7 C8 C9 4.9(3) . . . . ?
C12 C13 C21 C26 71.9(3) . . . . ?
C12 C13 C21 C22 -105.9(3) . . . . ?
C12 C13 C14 C5 14.0(3) . . . . ?
C12 C13 C14 C1 -165.2(2) . . . . ?
C9 O52 C53 C54 174.9(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C7 C12 C13 C21 173.1(2) . . . . ?
C7 C12 C13 C14 1.9(3) . . . . ?
C7 C12 C11 C10 6.7(3) . . . . ?
C7 C6 C37 C38 -102.0(3) . . . . ?
C7 C6 C37 C42 73.3(3) . . . . ?
C7 C6 C5 C14 11.2(3) . . . . ?
C7 C6 C5 C4 -169.6(2) . . . . ?
C6 C7 C8 C9 -173.9(2) . . . . ?
C6 C37 C38 C39 176.1(2) . . . . ?
C6 C37 C42 C41 -176.2(2) . . . . ?
C6 C5 C14 C13 -20.5(3) . . . . ?
C6 C5 C14 C1 158.7(2) . . . . ?
C6 C5 C4 C3 -167.3(2) . . . . ?
C6 C5 C4 C31 18.8(4) . . . . ?
C8 C9 C10 O43 177.2(2) . . . . ?
C8 C9 C10 C11 -3.9(3) . . . . ?
C8 C7 C6 C37 -4.2(3) . . . . ?
C8 C7 C6 C5 -176.6(2) . . . . ?
C37 C6 C5 C14 -160.7(2) . . . . ?
C37 C6 C5 C4 18.5(4) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C37 C42 C41 C40 1.0(4) . . . . ?
C10 O43 C44 C45 -172.4(2) . . . . ?
C10 C9 C8 C7 1.5(4) . . . . ?
C13 C12 C7 C6 -11.4(3) . . . . ?
C13 C12 C7 C8 169.7(2) . . . . ?
C13 C12 C11 C10 -171.9(2) . . . . ?
C13 C21 C26 C25 179.6(2) . . . . ?
C13 C21 C22 C23 179.4(3) . . . . ?
C13 C14 C1 C2 -167.2(2) . . . . ?
C13 C14 C1 C15 23.4(4) . . . . ?
C11 C12 C7 C6 170.0(2) . . . . ?
C11 C12 C7 C8 -8.8(3) . . . . ?
C11 C12 C13 C21 -8.4(3) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C5 C6 C37 C38 70.2(3) . . . . ?
C5 C6 C37 C42 -114.5(3) . . . . ?
C5 C14 C1 C2 13.6(3) . . . . ?
C5 C14 C1 C15 -155.8(2) . . . . ?
C5 C4 C3 C2 3.8(4) . . . . ?
C5 C4 C3 C27 -179.2(2) . . . . ?
C5 C4 C31 C36 -114.1(3) . . . . ?
C5 C4 C31 C32 67.6(3) . . . . ?
C21 C13 C14 C5 -157.2(2) . . . . ?
C21 C13 C14 C1 23.7(3) . . . . ?
C21 C26 C25 C24 2.0(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C14 C13 C21 C26 -116.8(3) . . . . ?
C14 C13 C21 C22 65.3(3) . . . . ?
C14 C5 C4 C3 11.9(3) . . . . ?
C14 C5 C4 C31 -162.0(2) . . . . ?
C14 C1 C2 C3 2.1(4) . . . . ?
C14 C1 C2 C30 -178.0(2) . . . . ?
C14 C1 C15 C20 63.2(3) . . . . ?
C14 C1 C15 C16 -118.9(3) . . . . ?
C4 C5 C14 C13 160.2(2) . . . . ?
C4 C5 C14 C1 -20.6(3) . . . . ?
C4 C3 C2 C1 -11.0(4) . . . . ?
C4 C3 C2 C30 169.1(2) . . . . ?
C4 C3 C27 C28 -170.8(3) . . . . ?
C4 C31 C36 C35 -179.9(3) . . . . ?
C4 C31 C32 C33 -179.6(3) . . . . ?
C3 C4 C31 C36 72.0(3) . . . . ?
C3 C4 C31 C32 -106.3(3) . . . . ?
C3 C2 C30 C29 4.6(4) . . . . ?
C3 C27 C28 C29 -0.6(5) . . . . ?
C1 C2 C30 C29 -175.4(3) . . . . ?
C1 C15 C20 C19 178.3(3) . . . . ?
C1 C15 C16 C17 -179.3(3) . . . . ?
C31 C4 C3 C2 177.8(2) . . . . ?
C31 C4 C3 C27 -5.3(4) . . . . ?
C31 C36 C35 C34 0.3(5) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C44 O43 C10 C9 178.2(2) . . . . ?
C44 O43 C10 C11 -0.6(4) . . . . ?
C44 C45 C46 C47 -178.7(3) . . . . ?
C2 C3 C27 C28 6.3(4) . . . . ?
C2 C1 C15 C20 -106.2(3) . . . . ?
C2 C1 C15 C16 71.7(4) . . . . ?
C2 C30 C29 C28 1.2(5) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
C26 C25 C24 C23 -0.2(5) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
C15 C1 C2 C3 171.5(2) . . . . ?
C15 C1 C2 C30 -8.6(4) . . . . ?
C15 C20 C19 C18 0.5(5) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C42 C37 C38 C39 0.7(4) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
C20 C19 C18 C17 -0.1(5) . . . . ?
C22 C21 C26 C25 -2.6(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C53 O52 C9 C8 5.9(4) . . . . ?
C53 O52 C9 C10 -174.0(2) . . . . ?
C53 C54 C55 C57 52.1(10) . . . . ?
C45 C46 C47 C48 -173.7(5) . . . . ?
C27 C3 C2 C1 171.9(2) . . . . ?
C27 C3 C2 C30 -8.0(4) . . . . ?
C30 C29 C28 C27 -3.2(5) . . . . ?
C36 C31 C32 C33 2.0(4) . . . . ?
C36 C35 C34 C33 0.7(6) . . . . ?
C41 C40 C39 C38 0.5(4) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C32 C31 C36 C35 -1.6(4) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C54 C55 C57 C43 160.3(9) . . . . ?
C46 C47 C48 C49 -177.7(6) . . . . ?
C47 C48 C49 C50 80.5(11) . . . . ?
C51 C50 C49 C48 169.2(7) . . . . ?
C52 C43 C57 C55 69.1(19) . . . . ?
C43 C52 C56 C58 -54(2) . . . . ?
C56 C52 C43 C57 176.7(12) . . . . ?

_olex2_submission_original_sample_id DOcORb
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.703
