# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ynrk316
_database_code_depnum_ccdc_archive 'CCDC 2422979'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 O2, C4 H8 O2'
_chemical_formula_sum            'C46 H36 O4'
_chemical_formula_weight         652.75
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.62290(10)
_cell_length_b                   15.14060(10)
_cell_length_c                   22.4142(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3265.67(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14630
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.98
_cell_measurement_theta_min      4.91
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_preparation       Luminescent,Luminescent,Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.325
_diffrn_reflns_theta_min         4.910
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                6197
_reflns_number_total             6550
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2546 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.10(8)
_refine_ls_extinction_coef       0.00105(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.049
_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)+(0.0513P)²+0.5367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0966
_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.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C45(H45A,H45B), C44(H44A,H44B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C4(H4), C9(H9), C19(H19), C6(H6), C8(H8), C14(H14), C7(H7),
 C39(H39), C24(H24), C18(H18), C17(H17), C25(H25), C16(H16), C34(H34), C38(H38),
  C32(H32), C37(H37), C30(H30), C28(H28), C33(H33), C29(H29)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_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
O1 O 0.41611(17) 0.56421(10) 0.32109(6) 0.0320(3) Uani 1 1 d . . . . .
O2 O 0.13358(16) 0.75514(11) 0.26334(7) 0.0347(4) Uani 1 1 d . . . . .
O3 O -0.0824(2) 0.49727(13) 0.32062(9) 0.0540(5) Uani 1 1 d . . . . .
C10 C 0.1810(2) 0.72040(13) 0.39915(8) 0.0248(4) Uani 1 1 d . . . . .
O4 O -0.1293(2) 0.59343(16) 0.21475(11) 0.0679(6) Uani 1 1 d . . . . .
C1 C 0.2820(2) 0.68876(14) 0.35769(8) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.2697(2) 0.78150(14) 0.26568(9) 0.0280(4) Uani 1 1 d . . . . .
C20 C 0.4887(2) 0.77387(13) 0.31816(9) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.3307(2) 0.83537(15) 0.22140(9) 0.0336(5) Uani 1 1 d . . . . .
H13 H 0.276116 0.856891 0.189218 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1210(2) 0.66115(14) 0.44118(9) 0.0266(4) Uani 1 1 d . . . . .
C40 C 0.4550(2) 0.42727(14) 0.42349(9) 0.0295(4) Uani 1 1 d . . . . .
C4 C 0.1679(2) 0.57264(14) 0.44264(9) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.128915 0.533133 0.471002 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3462(2) 0.75049(13) 0.31346(9) 0.0261(4) Uani 1 1 d . . . . .
C9 C 0.1391(2) 0.81029(14) 0.40063(9) 0.0284(4) Uani 1 1 d . . . . .
H9 H 0.179698 0.851209 0.373632 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5743(2) 0.74609(14) 0.36631(10) 0.0303(4) Uani 1 1 d . . . . .
H19 H 0.535048 0.711262 0.397274 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2677(2) 0.54236(14) 0.40431(9) 0.0281(4) Uani 1 1 d . . . . .
C41 C 0.4992(2) 0.33675(14) 0.42297(9) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.3155(2) 0.44874(14) 0.40701(9) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.3216(2) 0.60124(13) 0.35987(9) 0.0260(4) Uani 1 1 d . . . . .
C6 C 0.0180(2) 0.69279(16) 0.48100(9) 0.0314(5) Uani 1 1 d . . . . .
H6 H -0.024083 0.653205 0.508476 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5519(2) 0.82626(14) 0.27271(9) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.0409(2) 0.83876(15) 0.44046(10) 0.0333(5) Uani 1 1 d . . . . .
H8 H 0.014989 0.899296 0.441008 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4683(3) 0.85637(15) 0.22501(10) 0.0343(5) Uani 1 1 d . . . . .
H14 H 0.508813 0.892036 0.194791 0.041 Uiso 1 1 calc R U . . .
C7 C -0.0217(2) 0.77980(16) 0.48040(10) 0.0349(5) Uani 1 1 d . . . . .
H7 H -0.091630 0.800036 0.507025 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6886(3) 0.22435(16) 0.43263(9) 0.0356(5) Uani 1 1 d . . . . .
C39 C 0.5493(2) 0.49301(15) 0.44136(10) 0.0334(5) Uani 1 1 d . . . . .
H39 H 0.520969 0.553113 0.441179 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2236(3) 0.38110(15) 0.39472(10) 0.0342(5) Uani 1 1 d . . . . .
H24 H 0.129291 0.394691 0.386235 0.041 Uiso 1 1 calc R U . . .
C36 C 0.6393(3) 0.31654(15) 0.43822(9) 0.0336(5) Uani 1 1 d . . . . .
C26 C 0.4029(2) 0.26913(15) 0.40761(9) 0.0322(5) Uani 1 1 d . . . . .
C42 C 0.5929(3) 0.15702(15) 0.41639(9) 0.0346(5) Uani 1 1 d . . . . .
C18 C 0.7118(2) 0.76836(15) 0.36906(11) 0.0361(5) Uani 1 1 d . . . . .
H18 H 0.765980 0.750049 0.402248 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3967(2) 0.57843(15) 0.25807(9) 0.0340(5) Uani 1 1 d . . . . .
H21A H 0.428385 0.526293 0.236031 0.051 Uiso 1 1 calc R U . . .
H21B H 0.450505 0.630116 0.245467 0.051 Uiso 1 1 calc R U . . .
H21C H 0.297929 0.588569 0.249860 0.051 Uiso 1 1 calc R U . . .
C17 C 0.7739(3) 0.81821(16) 0.32314(12) 0.0403(5) Uani 1 1 d . . . . .
H17 H 0.870068 0.832156 0.324825 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4496(3) 0.17613(15) 0.40540(10) 0.0354(5) Uani 1 1 d . . . . .
C25 C 0.2671(3) 0.29269(15) 0.39455(11) 0.0363(5) Uani 1 1 d . . . . .
H25 H 0.201691 0.247756 0.385227 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6951(3) 0.84626(16) 0.27633(11) 0.0385(5) Uani 1 1 d . . . . .
H16 H 0.737279 0.879936 0.245496 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6406(3) 0.06782(16) 0.41086(10) 0.0420(6) Uani 1 1 d . . . . .
C34 C 0.8271(3) 0.20126(18) 0.44141(11) 0.0439(6) Uani 1 1 d . . . . .
H34 H 0.892021 0.245758 0.452152 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6812(3) 0.47184(17) 0.45902(11) 0.0411(6) Uani 1 1 d . . . . .
H38 H 0.742268 0.516819 0.472677 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7816(3) 0.04898(18) 0.41994(11) 0.0491(7) Uani 1 1 d . . . . .
H32 H 0.813877 -0.009988 0.415672 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0572(3) 0.77198(18) 0.21008(11) 0.0415(6) Uani 1 1 d . . . . .
H22A H 0.105561 0.745300 0.176071 0.062 Uiso 1 1 calc R U . . .
H22B H 0.049574 0.835880 0.203931 0.062 Uiso 1 1 calc R U . . .
H22C H -0.035914 0.746352 0.213595 0.062 Uiso 1 1 calc R U . . .
C37 C 0.7266(3) 0.38369(17) 0.45699(11) 0.0401(5) Uani 1 1 d . . . . .
H37 H 0.818936 0.369905 0.468735 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5442(3) 0.00043(16) 0.39608(11) 0.0481(7) Uani 1 1 d . . . . .
H30 H 0.575106 -0.058903 0.392296 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3607(3) 0.10773(16) 0.39135(12) 0.0437(6) Uani 1 1 d . . . . .
H28 H 0.265320 0.120127 0.384240 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8731(3) 0.1139(2) 0.43480(11) 0.0485(7) Uani 1 1 d . . . . .
H33 H 0.968389 0.100078 0.440696 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0243(3) 0.5177(2) 0.28118(14) 0.0522(7) Uani 1 1 d . . . . .
H46A H 0.096559 0.471305 0.283440 0.063 Uiso 1 1 calc R U . . .
H46B H 0.067394 0.574348 0.293298 0.063 Uiso 1 1 calc R U . . .
C29 C 0.4080(4) 0.02012(17) 0.38731(13) 0.0520(7) Uani 1 1 d . . . . .
H29 H 0.344111 -0.025823 0.378341 0.062 Uiso 1 1 calc R U . . .
C45 C -0.0250(4) 0.5251(2) 0.21903(15) 0.0665(9) Uani 1 1 d . . . . .
H45A H 0.054022 0.539493 0.192473 0.080 Uiso 1 1 calc R U . . .
H45B H -0.064861 0.468015 0.205993 0.080 Uiso 1 1 calc R U . . .
C44 C -0.2348(3) 0.5792(2) 0.25747(19) 0.0692(10) Uani 1 1 d . . . . .
H44A H -0.289026 0.526342 0.245943 0.083 Uiso 1 1 calc R U . . .
H44B H -0.298774 0.630453 0.257291 0.083 Uiso 1 1 calc R U . . .
C43 C -0.1810(4) 0.5669(2) 0.31779(17) 0.0676(9) Uani 1 1 d . . . . .
H43A H -0.136795 0.622352 0.331420 0.081 Uiso 1 1 calc R U . . .
H43B H -0.259111 0.553600 0.345105 0.081 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
O1 C2 1.377(2) . ?
O1 C21 1.441(2) . ?
O2 C12 1.371(3) . ?
O2 C22 1.425(3) . ?
O3 C46 1.390(3) . ?
O3 C43 1.419(4) . ?
C10 C1 1.427(3) . ?
C10 C5 1.423(3) . ?
C10 C9 1.420(3) . ?
O4 C45 1.444(4) . ?
O4 C44 1.412(4) . ?
C1 C11 1.496(3) . ?
C1 C2 1.380(3) . ?
C12 C13 1.412(3) . ?
C12 C11 1.382(3) . ?
C20 C11 1.420(3) . ?
C20 C19 1.421(3) . ?
C20 C15 1.427(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(3) . ?
C5 C4 1.414(3) . ?
C5 C6 1.417(3) . ?
C40 C41 1.435(3) . ?
C40 C23 1.429(3) . ?
C40 C39 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.368(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.370(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.367(3) . ?
C3 C23 1.491(3) . ?
C3 C2 1.434(3) . ?
C41 C36 1.425(3) . ?
C41 C26 1.423(3) . ?
C23 C24 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(3) . ?
C15 C14 1.413(3) . ?
C15 C16 1.414(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.401(3) . ?
C14 H14 0.9500 . ?
C7 H7 0.9500 . ?
C35 C36 1.479(3) . ?
C35 C42 1.421(3) . ?
C35 C34 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.368(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.402(3) . ?
C36 C37 1.384(3) . ?
C26 C27 1.479(3) . ?
C26 C25 1.386(3) . ?
C42 C27 1.431(4) . ?
C42 C31 1.432(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.409(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.362(4) . ?
C27 C28 1.380(3) . ?
C25 H25 0.9500 . ?
C16 H16 0.9500 . ?
C31 C32 1.402(4) . ?
C31 C30 1.418(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.402(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.405(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C37 H37 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.358(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(4) . ?
C33 H33 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.476(4) . ?
C29 H29 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.460(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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 O1 C21 118.17(16) . . ?
C12 O2 C22 118.21(17) . . ?
C46 O3 C43 107.4(2) . . ?
C5 C10 C1 119.71(18) . . ?
C9 C10 C1 122.03(18) . . ?
C9 C10 C5 118.25(18) . . ?
C44 O4 C45 110.2(2) . . ?
C10 C1 C11 120.18(18) . . ?
C2 C1 C10 119.16(18) . . ?
C2 C1 C11 120.65(18) . . ?
O2 C12 C13 122.59(19) . . ?
O2 C12 C11 116.08(18) . . ?
C11 C12 C13 121.3(2) . . ?
C11 C20 C19 122.83(19) . . ?
C11 C20 C15 119.81(19) . . ?
C19 C20 C15 117.3(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C4 C5 C10 118.90(18) . . ?
C4 C5 C6 121.91(19) . . ?
C6 C5 C10 119.18(19) . . ?
C23 C40 C41 119.6(2) . . ?
C39 C40 C41 119.2(2) . . ?
C39 C40 C23 121.3(2) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.80(19) . . ?
C3 C4 H4 119.1 . . ?
C12 C11 C1 120.41(19) . . ?
C12 C11 C20 119.14(19) . . ?
C20 C11 C1 120.35(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.6 . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.3 . . ?
C4 C3 C23 120.64(19) . . ?
C4 C3 C2 118.81(19) . . ?
C2 C3 C23 120.50(18) . . ?
C36 C41 C40 118.9(2) . . ?
C26 C41 C40 119.7(2) . . ?
C26 C41 C36 121.3(2) . . ?
C40 C23 C3 121.1(2) . . ?
C24 C23 C40 118.96(19) . . ?
C24 C23 C3 119.9(2) . . ?
O1 C2 C1 123.42(18) . . ?
O1 C2 C3 115.10(18) . . ?
C1 C2 C3 121.47(18) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C14 C15 C20 118.5(2) . . ?
C14 C15 C16 122.0(2) . . ?
C16 C15 C20 119.6(2) . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C42 C35 C36 119.4(2) . . ?
C34 C35 C36 122.1(2) . . ?
C34 C35 C42 118.4(2) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.1(2) . . ?
C38 C39 H39 119.5 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C41 C36 C35 119.0(2) . . ?
C37 C36 C41 119.3(2) . . ?
C37 C36 C35 121.6(2) . . ?
C41 C26 C27 119.7(2) . . ?
C25 C26 C41 118.7(2) . . ?
C25 C26 C27 121.6(2) . . ?
C35 C42 C27 121.6(2) . . ?
C35 C42 C31 119.4(2) . . ?
C27 C42 C31 119.0(2) . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C17 H17 120.2 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C42 C27 C26 118.7(2) . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 C42 119.0(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 H25 119.1 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16 119.3 . . ?
C32 C31 C42 119.3(3) . . ?
C32 C31 C30 121.4(2) . . ?
C30 C31 C42 119.3(3) . . ?
C35 C34 H34 119.2 . . ?
C35 C34 C33 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.1(2) . . ?
C37 C38 H38 119.9 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
O3 C46 H46A 109.1 . . ?
O3 C46 H46B 109.1 . . ?
O3 C46 C45 112.3(2) . . ?
H46A C46 H46B 107.9 . . ?
C45 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
O4 C45 C46 109.9(3) . . ?
O4 C45 H45A 109.7 . . ?
O4 C45 H45B 109.7 . . ?
C46 C45 H45A 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O4 C44 H44A 109.0 . . ?
O4 C44 H44B 109.0 . . ?
O4 C44 C43 113.1(3) . . ?
H44A C44 H44B 107.8 . . ?
C43 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
O3 C43 C44 111.9(3) . . ?
O3 C43 H43A 109.2 . . ?
O3 C43 H43B 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?

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
O2 C12 C13 C14 -177.3(2) . . . . ?
O2 C12 C11 C1 2.5(3) . . . . ?
O2 C12 C11 C20 178.89(18) . . . . ?
O3 C46 C45 O4 59.6(4) . . . . ?
C10 C1 C11 C12 -72.3(3) . . . . ?
C10 C1 C11 C20 111.3(2) . . . . ?
C10 C1 C2 O1 178.70(18) . . . . ?
C10 C1 C2 C3 -2.5(3) . . . . ?
C10 C5 C4 C3 -0.8(3) . . . . ?
C10 C5 C6 C7 -1.6(3) . . . . ?
C10 C9 C8 C7 -0.6(3) . . . . ?
O4 C44 C43 O3 -55.4(4) . . . . ?
C1 C10 C5 C4 2.8(3) . . . . ?
C1 C10 C5 C6 -178.24(19) . . . . ?
C1 C10 C9 C8 179.33(19) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C20 C19 C18 C17 -1.5(3) . . . . ?
C20 C15 C14 C13 -0.9(3) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C13 C12 C11 C1 -175.99(19) . . . . ?
C13 C12 C11 C20 0.4(3) . . . . ?
C5 C10 C1 C11 -179.77(18) . . . . ?
C5 C10 C1 C2 -1.1(3) . . . . ?
C5 C10 C9 C8 -1.6(3) . . . . ?
C5 C4 C3 C23 179.76(19) . . . . ?
C5 C4 C3 C2 -2.8(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C40 C41 C36 C35 -174.69(18) . . . . ?
C40 C41 C36 C37 4.3(3) . . . . ?
C40 C41 C26 C27 178.24(19) . . . . ?
C40 C41 C26 C25 -1.2(3) . . . . ?
C40 C23 C24 C25 -4.0(3) . . . . ?
C40 C39 C38 C37 2.8(4) . . . . ?
C4 C5 C6 C7 177.3(2) . . . . ?
C4 C3 C23 C40 -114.9(2) . . . . ?
C4 C3 C23 C24 63.7(3) . . . . ?
C4 C3 C2 O1 -176.63(18) . . . . ?
C4 C3 C2 C1 4.5(3) . . . . ?
C11 C1 C2 O1 -2.7(3) . . . . ?
C11 C1 C2 C3 176.07(19) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C11 C20 C19 C18 178.8(2) . . . . ?
C11 C20 C15 C14 2.4(3) . . . . ?
C11 C20 C15 C16 -177.4(2) . . . . ?
C9 C10 C1 C11 -0.7(3) . . . . ?
C9 C10 C1 C2 177.89(19) . . . . ?
C9 C10 C5 C4 -176.23(19) . . . . ?
C9 C10 C5 C6 2.7(3) . . . . ?
C9 C8 C7 C6 1.8(3) . . . . ?
C19 C20 C11 C1 -4.7(3) . . . . ?
C19 C20 C11 C12 178.94(19) . . . . ?
C19 C20 C15 C14 -178.63(19) . . . . ?
C19 C20 C15 C16 1.6(3) . . . . ?
C19 C18 C17 C16 1.6(4) . . . . ?
C3 C23 C24 C25 177.4(2) . . . . ?
C41 C40 C23 C3 -177.16(18) . . . . ?
C41 C40 C23 C24 4.2(3) . . . . ?
C41 C40 C39 C38 -1.0(3) . . . . ?
C41 C36 C37 C38 -2.6(3) . . . . ?
C41 C26 C27 C42 -2.7(3) . . . . ?
C41 C26 C27 C28 179.4(2) . . . . ?
C41 C26 C25 C24 1.6(3) . . . . ?
C23 C40 C41 C36 178.62(19) . . . . ?
C23 C40 C41 C26 -1.6(3) . . . . ?
C23 C40 C39 C38 177.8(2) . . . . ?
C23 C3 C2 O1 0.9(3) . . . . ?
C23 C3 C2 C1 -177.98(19) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
C2 C1 C11 C12 109.1(2) . . . . ?
C2 C1 C11 C20 -67.3(3) . . . . ?
C2 C3 C23 C40 67.6(3) . . . . ?
C2 C3 C23 C24 -113.8(2) . . . . ?
C6 C5 C4 C3 -179.7(2) . . . . ?
C15 C20 C11 C1 174.28(18) . . . . ?
C15 C20 C11 C12 -2.1(3) . . . . ?
C15 C20 C19 C18 -0.2(3) . . . . ?
C14 C15 C16 C17 178.7(2) . . . . ?
C35 C36 C37 C38 176.4(2) . . . . ?
C35 C42 C27 C26 3.7(3) . . . . ?
C35 C42 C27 C28 -178.3(2) . . . . ?
C35 C42 C31 C32 -1.8(3) . . . . ?
C35 C42 C31 C30 178.5(2) . . . . ?
C35 C34 C33 C32 -0.6(4) . . . . ?
C39 C40 C41 C36 -2.6(3) . . . . ?
C39 C40 C41 C26 177.1(2) . . . . ?
C39 C40 C23 C3 4.1(3) . . . . ?
C39 C40 C23 C24 -174.5(2) . . . . ?
C39 C38 C37 C36 -1.0(4) . . . . ?
C36 C41 C26 C27 -2.0(3) . . . . ?
C36 C41 C26 C25 178.5(2) . . . . ?
C36 C35 C42 C27 -0.2(3) . . . . ?
C36 C35 C42 C31 179.87(19) . . . . ?
C36 C35 C34 C33 -178.7(2) . . . . ?
C26 C41 C36 C35 5.6(3) . . . . ?
C26 C41 C36 C37 -175.4(2) . . . . ?
C26 C27 C28 C29 177.6(2) . . . . ?
C42 C35 C36 C41 -4.5(3) . . . . ?
C42 C35 C36 C37 176.5(2) . . . . ?
C42 C35 C34 C33 -0.2(3) . . . . ?
C42 C27 C28 C29 -0.4(4) . . . . ?
C42 C31 C32 C33 1.0(4) . . . . ?
C42 C31 C30 C29 -0.1(4) . . . . ?
C18 C17 C16 C15 -0.1(4) . . . . ?
C21 O1 C2 C1 -49.9(3) . . . . ?
C21 O1 C2 C3 131.3(2) . . . . ?
C27 C26 C25 C24 -177.9(2) . . . . ?
C27 C42 C31 C32 178.3(2) . . . . ?
C27 C42 C31 C30 -1.5(3) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C25 C26 C27 C42 176.8(2) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C16 C15 C14 C13 178.8(2) . . . . ?
C31 C42 C27 C26 -176.33(19) . . . . ?
C31 C42 C27 C28 1.7(3) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C31 C30 C29 C28 1.5(4) . . . . ?
C34 C35 C36 C41 173.9(2) . . . . ?
C34 C35 C36 C37 -5.1(3) . . . . ?
C34 C35 C42 C27 -178.7(2) . . . . ?
C34 C35 C42 C31 1.4(3) . . . . ?
C32 C31 C30 C29 -179.8(3) . . . . ?
C22 O2 C12 C13 9.4(3) . . . . ?
C22 O2 C12 C11 -169.1(2) . . . . ?
C30 C31 C32 C33 -179.2(2) . . . . ?
C46 O3 C43 C44 58.1(4) . . . . ?
C45 O4 C44 C43 51.7(4) . . . . ?
C44 O4 C45 C46 -52.4(4) . . . . ?
C43 O3 C46 C45 -61.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/1,4-Dioxane'
####################################################################### 
# 
# 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_ynrk312
_database_code_depnum_ccdc_archive 'CCDC 2422981'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H28 O2'
_chemical_formula_sum            'C42 H28 O2'
_chemical_formula_weight         564.64
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.8625(2)
_cell_length_b                   10.7582(4)
_cell_length_c                   18.3210(5)
_cell_angle_alpha                76.600(3)
_cell_angle_beta                 89.561(2)
_cell_angle_gamma                72.009(3)
_cell_volume                     1430.38(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.76
_cell_measurement_theta_min      4.96
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.861
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_preparation       Luminescent,Luminescent,Luminescent
_exptl_crystal_size_max          0.25
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32394
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.142
_diffrn_reflns_theta_min         4.975
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.895
_reflns_number_gt                8563
_reflns_number_total             11019
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 3198 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11019
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.029
_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)+(0.0821P)²+0.0658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1530
_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.a Aromatic/amide H refined with riding coordinates:
 C48(H48), C49(H49), C51(H51), C50(H50), C46(H46), C24(H24), C79(H79),
 C70(H70), C76(H76), C55(H55), C71(H71), C67(H67), C66(H66), C28(H28), C81(H81),
  C72(H72), C13(H13), C37(H37), C60(H60), C9(H9), C80(H80), C39(H39), C56(H56),
 C74(H74), C25(H25), C4(H4), C58(H58), C16(H16), C32(H32), C75(H75), C38(H38),
 C8(H8), C34(H34), C59(H59), C30(H30), C29(H29), C6(H6), C33(H33), C18(H18),
 C14(H14), C61(H61), C19(H19), C7(H7), C17(H17)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C22(H22A,H22B,
 H22C)
;
_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
O4 O 0.0576(4) 0.8252(3) 0.66019(17) 0.0419(7) Uani 1 1 d . . . . .
O1 O 0.5398(4) 0.5338(3) 0.28578(16) 0.0363(7) Uani 1 1 d . . . . .
O3 O 0.4394(4) 0.4738(3) 0.71059(16) 0.0370(7) Uani 1 1 d . . . . .
O2 O 0.3212(4) 0.3867(3) 0.4127(2) 0.0487(8) Uani 1 1 d . . . . .
C69 C 0.7745(5) -0.0173(4) 0.9804(2) 0.0296(9) Uani 1 1 d . . . . .
C54 C 0.1514(5) 0.7900(4) 0.6006(2) 0.0330(9) Uani 1 1 d . . . . .
C53 C 0.3343(5) 0.7315(4) 0.6155(2) 0.0295(9) Uani 1 1 d . . . . .
C2 C 0.5024(5) 0.4301(4) 0.2633(2) 0.0328(9) Uani 1 1 d . . . . .
C1 C 0.5503(5) 0.3050(4) 0.3116(2) 0.0316(9) Uani 1 1 d . . . . .
C83 C 0.7994(5) 0.1589(4) 0.8671(2) 0.0313(9) Uani 1 1 d . . . . .
C68 C 0.7246(5) 0.1254(4) 0.9376(2) 0.0304(9) Uani 1 1 d . . . . .
C52 C 0.4536(5) 0.8084(4) 0.7195(2) 0.0293(8) Uani 1 1 d . . . . .
C65 C 0.6234(5) 0.3985(4) 0.8537(2) 0.0352(10) Uani 1 1 d . . . . .
C36 C 0.0449(5) 0.9430(4) 0.1622(2) 0.0335(9) Uani 1 1 d . . . . .
C43 C 0.4178(5) 0.7049(4) 0.6926(2) 0.0301(9) Uani 1 1 d . . . . .
C48 C 0.5680(5) 0.8826(5) 0.8199(3) 0.0367(10) Uani 1 1 d . . . . .
H48 H 0.623413 0.862997 0.868910 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5370(5) 0.7773(4) 0.7934(2) 0.0313(9) Uani 1 1 d . . . . .
C49 C 0.5204(5) 1.0108(5) 0.7771(3) 0.0386(10) Uani 1 1 d . . . . .
H49 H 0.540003 1.079922 0.796710 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5634(6) 0.5410(4) 0.8094(2) 0.0345(9) Uani 1 1 d . . . . .
C51 C 0.4096(5) 0.9427(4) 0.6756(2) 0.0338(9) Uani 1 1 d . . . . .
H51 H 0.356689 0.964554 0.625923 0.041 Uiso 1 1 calc R U . . .
C42 C 0.0722(5) 1.1184(4) 0.0497(2) 0.0321(9) Uani 1 1 d . . . . .
C73 C 0.9437(5) -0.2561(4) 0.9912(2) 0.0335(9) Uani 1 1 d . . . . .
C84 C 0.8961(5) -0.1189(4) 0.9502(2) 0.0321(9) Uani 1 1 d . . . . .
C50 C 0.4422(5) 1.0415(4) 0.7036(3) 0.0373(10) Uani 1 1 d . . . . .
H50 H 0.411806 1.130904 0.673266 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5922(5) 0.6426(4) 0.8360(2) 0.0355(10) Uani 1 1 d . . . . .
H46 H 0.651022 0.621643 0.884433 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4074(5) 0.6374(4) 0.0765(2) 0.0362(10) Uani 1 1 d . . . . .
H24 H 0.486180 0.569549 0.055968 0.043 Uiso 1 1 calc R U . . .
C35 C -0.0032(5) 1.0841(4) 0.1193(2) 0.0355(10) Uani 1 1 d . . . . .
C77 C 0.9691(5) -0.0858(4) 0.8792(2) 0.0323(9) Uani 1 1 d . . . . .
C79 C 0.9988(5) 0.0945(5) 0.7711(2) 0.0359(10) Uani 1 1 d . . . . .
H79 H 1.081459 0.027383 0.751289 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4951(6) 0.3284(4) 0.4409(3) 0.0389(10) Uani 1 1 d . . . . .
C82 C 0.7511(5) 0.2960(4) 0.8257(2) 0.0331(9) Uani 1 1 d . . . . .
C57 C 0.3610(6) 0.7106(4) 0.4854(2) 0.0337(9) Uani 1 1 d . . . . .
C10 C 0.5166(5) 0.1972(4) 0.2872(2) 0.0359(10) Uani 1 1 d . . . . .
C62 C 0.4427(5) 0.6931(4) 0.5571(2) 0.0313(9) Uani 1 1 d . . . . .
C15 C 0.8565(6) 0.2070(4) 0.4915(2) 0.0393(10) Uani 1 1 d . . . . .
C70 C 0.7063(6) -0.0545(5) 1.0485(2) 0.0374(10) Uani 1 1 d . . . . .
H70 H 0.624453 0.012658 1.068476 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2438(5) 0.8747(4) 0.0620(2) 0.0324(9) Uani 1 1 d . . . . .
C3 C 0.4092(5) 0.4598(4) 0.1919(2) 0.0356(10) Uani 1 1 d . . . . .
C44 C 0.4699(5) 0.5757(4) 0.7375(2) 0.0320(9) Uani 1 1 d . . . . .
C76 C 1.0787(6) -0.1896(5) 0.8512(3) 0.0398(10) Uani 1 1 d . . . . .
H76 H 1.124256 -0.169173 0.803314 0.048 Uiso 1 1 calc R U . . .
C55 C 0.0704(6) 0.8102(4) 0.5288(3) 0.0393(10) Uani 1 1 d . . . . .
H55 H -0.055571 0.851060 0.519241 0.047 Uiso 1 1 calc R U . . .
C71 C 0.7551(6) -0.1893(4) 1.0890(3) 0.0392(10) Uani 1 1 d . . . . .
H71 H 0.706796 -0.212099 1.136029 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2202(6) 0.7045(4) 0.1749(2) 0.0358(10) Uani 1 1 d . . . . .
C11 C 0.6186(6) 0.2853(4) 0.3904(2) 0.0342(9) Uani 1 1 d . . . . .
C67 C 0.6076(5) 0.2277(4) 0.9639(2) 0.0352(10) Uani 1 1 d . . . . .
H67 H 0.559186 0.206724 1.011111 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3455(5) 0.6020(4) 0.1460(2) 0.0355(10) Uani 1 1 d . . . . .
C5 C 0.4311(6) 0.2234(4) 0.2144(3) 0.0393(10) Uani 1 1 d . . . . .
C66 C 0.5584(5) 0.3624(4) 0.9223(2) 0.0361(10) Uani 1 1 d . . . . .
H66 H 0.477984 0.430289 0.942324 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2641(5) 1.0564(4) -0.0483(2) 0.0354(9) Uani 1 1 d . . . . .
H28 H 0.346592 0.989699 -0.068401 0.043 Uiso 1 1 calc R U . . .
C81 C 0.8346(5) 0.3279(5) 0.7584(2) 0.0383(10) Uani 1 1 d . . . . .
H81 H 0.806112 0.419058 0.730942 0.046 Uiso 1 1 calc R U . . .
C72 C 0.8709(6) -0.2879(5) 1.0615(3) 0.0399(10) Uani 1 1 d . . . . .
H72 H 0.903299 -0.378849 1.089665 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5484(6) 0.3092(5) 0.5170(3) 0.0447(11) Uani 1 1 d . . . . .
H13 H 0.461984 0.337265 0.551345 0.054 Uiso 1 1 calc R U . . .
C37 C -0.0269(6) 0.9049(5) 0.2288(3) 0.0420(11) Uani 1 1 d . . . . .
H37 H -0.109747 0.972049 0.248468 0.050 Uiso 1 1 calc R U . . .
C60 C 0.7323(6) 0.5929(5) 0.5133(3) 0.0462(11) Uani 1 1 d . . . . .
H60 H 0.858806 0.555079 0.521904 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5688(5) 0.0633(4) 0.3328(3) 0.0384(10) Uani 1 1 d . . . . .
H9 H 0.625847 0.043955 0.381484 0.046 Uiso 1 1 calc R U . . .
C80 C 0.9560(6) 0.2289(5) 0.7325(3) 0.0421(11) Uani 1 1 d . . . . .
H80 H 1.011907 0.252286 0.687534 0.051 Uiso 1 1 calc R U . . .
C39 C 0.1406(6) 0.6724(5) 0.2429(2) 0.0397(10) Uani 1 1 d . . . . .
H39 H 0.172952 0.581438 0.271069 0.048 Uiso 1 1 calc R U . . .
C56 C 0.1739(6) 0.7709(4) 0.4730(2) 0.0407(10) Uani 1 1 d . . . . .
H56 H 0.118486 0.784474 0.424642 0.049 Uiso 1 1 calc R U . . .
C74 C 1.0601(6) -0.3570(4) 0.9608(3) 0.0398(10) Uani 1 1 d . . . . .
H74 H 1.094593 -0.448476 0.988321 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1709(5) 0.8417(4) 0.1326(2) 0.0341(10) Uani 1 1 d . . . . .
C20 C 0.8029(5) 0.2253(4) 0.4150(2) 0.0338(9) Uani 1 1 d . . . . .
C25 C 0.3567(5) 0.7714(4) 0.0353(2) 0.0370(10) Uani 1 1 d . . . . .
H25 H 0.401652 0.792034 -0.012722 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0251(6) 1.2552(4) 0.0085(3) 0.0380(10) Uani 1 1 d . . . . .
C4 C 0.3755(6) 0.3570(5) 0.1688(3) 0.0402(10) Uani 1 1 d . . . . .
H4 H 0.313487 0.375405 0.121203 0.048 Uiso 1 1 calc R U . . .
C58 C 0.4706(6) 0.6637(4) 0.4292(2) 0.0432(10) Uani 1 1 d . . . . .
H58 H 0.417228 0.672949 0.381065 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0415(6) 0.1451(4) 0.5161(3) 0.0484(11) Uani 1 1 d . . . . .
H16 H 1.078530 0.130581 0.567414 0.058 Uiso 1 1 calc R U . . .
C32 C -0.0988(6) 1.3554(5) 0.0389(3) 0.0433(11) Uani 1 1 d . . . . .
H32 H -0.133080 1.447050 0.011719 0.052 Uiso 1 1 calc R U . . .
C75 C 1.1236(6) -0.3233(5) 0.8918(3) 0.0432(11) Uani 1 1 d . . . . .
H75 H 1.199541 -0.392222 0.871107 0.052 Uiso 1 1 calc R U . . .
C38 C 0.0179(6) 0.7698(5) 0.2688(3) 0.0414(11) Uani 1 1 d . . . . .
H38 H -0.037334 0.746359 0.314000 0.050 Uiso 1 1 calc R U . . .
C78 C 0.9232(5) 0.0564(4) 0.8380(2) 0.0342(9) Uani 1 1 d . . . . .
C8 C 0.5378(6) -0.0375(5) 0.3072(3) 0.0462(12) Uani 1 1 d . . . . .
H8 H 0.574829 -0.126600 0.338030 0.055 Uiso 1 1 calc R U . . .
C34 C -0.1225(6) 1.1874(5) 0.1456(3) 0.0413(11) Uani 1 1 d . . . . .
H34 H -0.174502 1.166072 0.191876 0.050 Uiso 1 1 calc R U . . .
C59 C 0.6513(7) 0.6058(5) 0.4432(3) 0.0493(11) Uani 1 1 d . . . . .
H59 H 0.722389 0.574119 0.405114 0.059 Uiso 1 1 calc R U . . .
C21 C 0.6993(6) 0.5555(5) 0.2570(3) 0.0445(11) Uani 1 1 d . . . . .
H21A H 0.694937 0.564292 0.202534 0.067 Uiso 1 1 calc R U . . .
H21B H 0.803124 0.479053 0.281091 0.067 Uiso 1 1 calc R U . . .
H21C H 0.709851 0.638209 0.267497 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1949(5) 1.0170(4) 0.0199(2) 0.0345(10) Uani 1 1 d . . . . .
C30 C 0.0985(6) 1.2887(5) -0.0608(3) 0.0390(10) Uani 1 1 d . . . . .
H30 H 0.065952 1.379876 -0.088588 0.047 Uiso 1 1 calc R U . . .
C64 C -0.1337(5) 0.8756(5) 0.6512(3) 0.0473(11) Uani 1 1 d . . . . .
H64A H -0.171310 0.958511 0.611109 0.071 Uiso 1 1 calc R U . . .
H64B H -0.181454 0.894635 0.698444 0.071 Uiso 1 1 calc R U . . .
H64C H -0.179677 0.808109 0.638030 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2165(6) 1.1903(5) -0.0881(3) 0.0407(10) Uani 1 1 d . . . . .
H29 H 0.266377 1.213467 -0.134755 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4008(6) 0.1156(5) 0.1907(3) 0.0490(12) Uani 1 1 d . . . . .
H6 H 0.343710 0.131901 0.142392 0.059 Uiso 1 1 calc R U . . .
C33 C -0.1675(6) 1.3224(5) 0.1050(3) 0.0466(12) Uani 1 1 d . . . . .
H33 H -0.247574 1.390936 0.124631 0.056 Uiso 1 1 calc R U . . .
C18 C 1.1122(6) 0.1264(4) 0.3905(3) 0.0470(11) Uani 1 1 d . . . . .
H18 H 1.199450 0.099963 0.356212 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7252(7) 0.2499(5) 0.5411(3) 0.0477(12) Uani 1 1 d . . . . .
H14 H 0.760595 0.237318 0.592486 0.057 Uiso 1 1 calc R U . . .
C61 C 0.6319(6) 0.6339(5) 0.5696(3) 0.0397(10) Uani 1 1 d . . . . .
H61 H 0.688641 0.622820 0.617317 0.048 Uiso 1 1 calc R U . . .
C19 C 0.9358(6) 0.1835(4) 0.3655(3) 0.0381(10) Uani 1 1 d . . . . .
H19 H 0.901783 0.195330 0.314102 0.046 Uiso 1 1 calc R U . . .
C63 C 0.2715(7) 0.4558(5) 0.7279(3) 0.0531(13) Uani 1 1 d . . . . .
H63A H 0.256076 0.384922 0.705825 0.080 Uiso 1 1 calc R U . . .
H63B H 0.175350 0.540235 0.707305 0.080 Uiso 1 1 calc R U . . .
H63C H 0.266710 0.429743 0.782635 0.080 Uiso 1 1 calc R U . . .
C7 C 0.4521(7) -0.0116(5) 0.2361(3) 0.0514(13) Uani 1 1 d . . . . .
H7 H 0.429641 -0.082684 0.219345 0.062 Uiso 1 1 calc R U . . .
C17 C 1.1660(6) 0.1065(5) 0.4664(3) 0.0506(11) Uani 1 1 d . . . . .
H17 H 1.288990 0.066082 0.483250 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1875(6) 0.4326(5) 0.4605(3) 0.0544(13) Uani 1 1 d . . . . .
H22A H 0.071765 0.475717 0.431327 0.082 Uiso 1 1 calc R U . . .
H22B H 0.217438 0.497934 0.483141 0.082 Uiso 1 1 calc R U . . .
H22C H 0.180294 0.356191 0.500217 0.082 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
O4 C54 1.373(5) . ?
O4 C64 1.430(5) . ?
O1 C2 1.384(5) . ?
O1 C21 1.421(5) . ?
O3 C44 1.385(5) . ?
O3 C63 1.416(6) . ?
O2 C12 1.364(5) . ?
O2 C22 1.407(6) . ?
C69 C68 1.483(6) . ?
C69 C84 1.429(6) . ?
C69 C70 1.377(6) . ?
C54 C53 1.381(6) . ?
C54 C55 1.407(6) . ?
C53 C43 1.489(5) . ?
C53 C62 1.419(6) . ?
C2 C1 1.370(6) . ?
C2 C3 1.424(6) . ?
C1 C10 1.431(6) . ?
C1 C11 1.490(6) . ?
C83 C68 1.431(6) . ?
C83 C82 1.427(6) . ?
C83 C78 1.432(6) . ?
C68 C67 1.379(6) . ?
C52 C43 1.418(6) . ?
C52 C47 1.429(5) . ?
C52 C51 1.417(6) . ?
C65 C45 1.488(6) . ?
C65 C82 1.435(6) . ?
C65 C66 1.370(6) . ?
C36 C35 1.470(6) . ?
C36 C37 1.370(6) . ?
C36 C41 1.435(6) . ?
C43 C44 1.378(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.416(6) . ?
C48 C49 1.357(6) . ?
C47 C46 1.410(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.408(6) . ?
C45 C46 1.373(6) . ?
C45 C44 1.426(6) . ?
C51 H51 0.9500 . ?
C51 C50 1.372(6) . ?
C42 C35 1.421(6) . ?
C42 C31 1.423(6) . ?
C42 C27 1.428(6) . ?
C73 C84 1.426(6) . ?
C73 C72 1.417(6) . ?
C73 C74 1.409(6) . ?
C84 C77 1.431(6) . ?
C50 H50 0.9500 . ?
C46 H46 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.372(6) . ?
C24 C25 1.397(6) . ?
C35 C34 1.394(6) . ?
C77 C76 1.384(6) . ?
C77 C78 1.472(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.390(6) . ?
C79 C78 1.389(6) . ?
C12 C11 1.385(6) . ?
C12 C13 1.410(6) . ?
C82 C81 1.413(6) . ?
C57 C62 1.413(5) . ?
C57 C56 1.408(6) . ?
C57 C58 1.421(6) . ?
C10 C5 1.426(6) . ?
C10 C9 1.423(6) . ?
C62 C61 1.422(6) . ?
C15 C20 1.418(6) . ?
C15 C16 1.426(6) . ?
C15 C14 1.411(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.401(6) . ?
C26 C41 1.425(6) . ?
C26 C25 1.378(6) . ?
C26 C27 1.477(6) . ?
C3 C23 1.495(6) . ?
C3 C4 1.369(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.393(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.361(7) . ?
C40 C23 1.435(6) . ?
C40 C39 1.409(6) . ?
C40 C41 1.432(6) . ?
C11 C20 1.420(6) . ?
C67 H67 0.9500 . ?
C67 C66 1.406(6) . ?
C5 C4 1.420(6) . ?
C5 C6 1.413(6) . ?
C66 H66 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(6) . ?
C28 C29 1.390(6) . ?
C81 H81 0.9500 . ?
C81 C80 1.368(6) . ?
C72 H72 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.366(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.402(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.396(7) . ?
C60 C61 1.366(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.362(6) . ?
C80 H80 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.362(6) . ?
C56 H56 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.368(7) . ?
C20 C19 1.414(6) . ?
C25 H25 0.9500 . ?
C31 C32 1.429(6) . ?
C31 C30 1.408(6) . ?
C4 H4 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.362(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.339(7) . ?
C75 H75 0.9500 . ?
C38 H38 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.399(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.404(7) . ?
C59 H59 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.366(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C29 H29 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.365(7) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.365(6) . ?
C18 C17 1.405(7) . ?
C14 H14 0.9500 . ?
C61 H61 0.9500 . ?
C19 H19 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C54 O4 C64 118.9(3) . . ?
C2 O1 C21 112.5(3) . . ?
C44 O3 C63 113.4(3) . . ?
C12 O2 C22 119.5(4) . . ?
C84 C69 C68 119.3(4) . . ?
C70 C69 C68 121.7(4) . . ?
C70 C69 C84 119.1(4) . . ?
O4 C54 C53 115.4(4) . . ?
O4 C54 C55 123.5(4) . . ?
C53 C54 C55 121.1(4) . . ?
C54 C53 C43 120.6(4) . . ?
C54 C53 C62 119.5(4) . . ?
C62 C53 C43 119.9(3) . . ?
O1 C2 C3 118.3(4) . . ?
C1 C2 O1 118.9(3) . . ?
C1 C2 C3 122.8(4) . . ?
C2 C1 C10 118.7(4) . . ?
C2 C1 C11 120.4(4) . . ?
C10 C1 C11 120.7(4) . . ?
C68 C83 C78 120.7(4) . . ?
C82 C83 C68 119.7(4) . . ?
C82 C83 C78 119.6(4) . . ?
C83 C68 C69 119.5(4) . . ?
C67 C68 C69 121.9(4) . . ?
C67 C68 C83 118.7(4) . . ?
C43 C52 C47 119.3(4) . . ?
C51 C52 C43 122.4(4) . . ?
C51 C52 C47 118.4(4) . . ?
C82 C65 C45 120.7(4) . . ?
C66 C65 C45 120.7(4) . . ?
C66 C65 C82 118.6(4) . . ?
C37 C36 C35 122.4(4) . . ?
C37 C36 C41 119.0(4) . . ?
C41 C36 C35 118.6(4) . . ?
C52 C43 C53 121.4(4) . . ?
C44 C43 C53 119.4(4) . . ?
C44 C43 C52 119.1(3) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C49 C48 C47 121.7(4) . . ?
C48 C47 C52 118.5(4) . . ?
C46 C47 C52 119.1(4) . . ?
C46 C47 C48 122.3(4) . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C46 C45 C65 122.1(4) . . ?
C46 C45 C44 118.0(4) . . ?
C44 C45 C65 119.9(4) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.2(4) . . ?
C50 C51 H51 119.4 . . ?
C35 C42 C31 120.1(4) . . ?
C35 C42 C27 120.9(4) . . ?
C31 C42 C27 119.0(4) . . ?
C72 C73 C84 119.0(4) . . ?
C74 C73 C84 119.5(4) . . ?
C74 C73 C72 121.5(4) . . ?
C69 C84 C77 121.3(4) . . ?
C73 C84 C69 119.2(4) . . ?
C73 C84 C77 119.4(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 121.9(4) . . ?
C45 C46 H46 119.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(4) . . ?
C25 C24 H24 119.4 . . ?
C42 C35 C36 120.4(4) . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 C42 118.3(4) . . ?
C84 C77 C78 119.2(4) . . ?
C76 C77 C84 118.4(4) . . ?
C76 C77 C78 122.3(4) . . ?
C80 C79 H79 119.4 . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.3(4) . . ?
O2 C12 C11 116.1(4) . . ?
O2 C12 C13 122.8(4) . . ?
C11 C12 C13 121.1(4) . . ?
C83 C82 C65 119.7(4) . . ?
C81 C82 C83 118.8(4) . . ?
C81 C82 C65 121.5(4) . . ?
C62 C57 C58 118.6(4) . . ?
C56 C57 C62 118.9(4) . . ?
C56 C57 C58 122.5(4) . . ?
C5 C10 C1 119.3(4) . . ?
C9 C10 C1 122.1(4) . . ?
C9 C10 C5 118.6(4) . . ?
C53 C62 C61 121.5(4) . . ?
C57 C62 C53 119.5(4) . . ?
C57 C62 C61 119.0(4) . . ?
C20 C15 C16 118.9(4) . . ?
C14 C15 C20 119.1(4) . . ?
C14 C15 C16 122.0(4) . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
C41 C26 C27 119.3(4) . . ?
C25 C26 C41 118.3(4) . . ?
C25 C26 C27 122.4(4) . . ?
C2 C3 C23 119.4(4) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C23 122.1(4) . . ?
O3 C44 C45 118.2(4) . . ?
C43 C44 O3 119.3(3) . . ?
C43 C44 C45 122.4(4) . . ?
C77 C76 H76 119.2 . . ?
C77 C76 C75 121.5(4) . . ?
C75 C76 H76 119.2 . . ?
C54 C55 H55 120.2 . . ?
C56 C55 C54 119.6(4) . . ?
C56 C55 H55 120.2 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C39 C40 C23 121.4(4) . . ?
C39 C40 C41 119.3(4) . . ?
C41 C40 C23 119.3(4) . . ?
C12 C11 C1 117.7(4) . . ?
C12 C11 C20 119.6(4) . . ?
C20 C11 C1 122.7(4) . . ?
C68 C67 H67 119.3 . . ?
C68 C67 C66 121.5(4) . . ?
C66 C67 H67 119.3 . . ?
C24 C23 C3 121.0(4) . . ?
C24 C23 C40 118.9(4) . . ?
C40 C23 C3 120.1(4) . . ?
C4 C5 C10 119.3(4) . . ?
C6 C5 C10 118.6(4) . . ?
C6 C5 C4 122.1(4) . . ?
C65 C66 C67 121.8(4) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C82 C81 H81 119.7 . . ?
C80 C81 C82 120.7(4) . . ?
C80 C81 H81 119.7 . . ?
C73 C72 H72 119.7 . . ?
C71 C72 C73 120.6(4) . . ?
C71 C72 H72 119.7 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.1(4) . . ?
C38 C37 H37 119.0 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C59 120.8(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.0(4) . . ?
C81 C80 H80 119.5 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C57 C56 H56 119.2 . . ?
C55 C56 C57 121.5(4) . . ?
C55 C56 H56 119.2 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(4) . . ?
C75 C74 H74 120.0 . . ?
C26 C41 C36 121.4(4) . . ?
C26 C41 C40 119.9(4) . . ?
C40 C41 C36 118.7(4) . . ?
C15 C20 C11 119.2(4) . . ?
C19 C20 C15 118.6(4) . . ?
C19 C20 C11 122.2(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 H25 118.9 . . ?
C42 C31 C32 118.4(4) . . ?
C30 C31 C42 120.0(4) . . ?
C30 C31 C32 121.7(4) . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C57 C58 H58 119.5 . . ?
C59 C58 C57 121.0(4) . . ?
C59 C58 H58 119.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.1(4) . . ?
C33 C32 H32 119.4 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 C76 121.1(4) . . ?
C74 C75 H75 119.5 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C83 C78 C77 119.9(4) . . ?
C79 C78 C83 118.6(4) . . ?
C79 C78 C77 121.5(4) . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C35 C34 H34 119.3 . . ?
C35 C34 C33 121.4(4) . . ?
C33 C34 H34 119.3 . . ?
C60 C59 H59 119.8 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59 119.8 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C27 C26 119.4(4) . . ?
C28 C27 C42 118.4(4) . . ?
C28 C27 C26 122.3(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
O4 C64 H64A 109.5 . . ?
O4 C64 H64B 109.5 . . ?
O4 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 H6 119.4 . . ?
C32 C33 C34 120.7(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.5(4) . . ?
C13 C14 H14 119.2 . . ?
C62 C61 H61 119.8 . . ?
C60 C61 C62 120.3(4) . . ?
C60 C61 H61 119.8 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
O3 C63 H63A 109.5 . . ?
O3 C63 H63B 109.5 . . ?
O3 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O4 C54 C53 C43 2.5(6) . . . . ?
O4 C54 C53 C62 -179.3(3) . . . . ?
O4 C54 C55 C56 -179.4(4) . . . . ?
O1 C2 C1 C10 -178.0(4) . . . . ?
O1 C2 C1 C11 8.1(6) . . . . ?
O1 C2 C3 C23 -3.7(6) . . . . ?
O1 C2 C3 C4 178.6(4) . . . . ?
O2 C12 C11 C1 -0.7(6) . . . . ?
O2 C12 C11 C20 179.1(4) . . . . ?
O2 C12 C13 C14 180.0(4) . . . . ?
C69 C68 C67 C66 -178.8(3) . . . . ?
C69 C84 C77 C76 -176.6(4) . . . . ?
C69 C84 C77 C78 2.3(6) . . . . ?
C69 C70 C71 C72 -0.5(6) . . . . ?
C54 C53 C43 C52 -80.5(5) . . . . ?
C54 C53 C43 C44 102.8(5) . . . . ?
C54 C53 C62 C57 -2.4(6) . . . . ?
C54 C53 C62 C61 179.3(4) . . . . ?
C54 C55 C56 C57 -0.2(6) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C53 C43 C44 O3 -1.6(5) . . . . ?
C53 C43 C44 C45 174.9(4) . . . . ?
C53 C62 C61 C60 177.4(4) . . . . ?
C2 C1 C10 C5 -1.3(6) . . . . ?
C2 C1 C10 C9 177.4(4) . . . . ?
C2 C1 C11 C12 75.8(5) . . . . ?
C2 C1 C11 C20 -104.0(5) . . . . ?
C2 C3 C23 C24 118.3(5) . . . . ?
C2 C3 C23 C40 -60.6(5) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C1 C2 C3 C23 173.8(4) . . . . ?
C1 C2 C3 C4 -3.9(6) . . . . ?
C1 C10 C5 C4 -2.3(6) . . . . ?
C1 C10 C5 C6 179.2(4) . . . . ?
C1 C10 C9 C8 -178.7(4) . . . . ?
C1 C11 C20 C15 -178.4(4) . . . . ?
C1 C11 C20 C19 2.0(6) . . . . ?
C83 C68 C67 C66 1.3(6) . . . . ?
C83 C82 C81 C80 1.6(6) . . . . ?
C68 C69 C84 C73 -179.9(3) . . . . ?
C68 C69 C84 C77 -0.6(6) . . . . ?
C68 C69 C70 C71 -179.4(3) . . . . ?
C68 C83 C82 C65 -2.1(6) . . . . ?
C68 C83 C82 C81 176.3(4) . . . . ?
C68 C83 C78 C77 2.5(6) . . . . ?
C68 C83 C78 C79 -177.0(4) . . . . ?
C68 C67 C66 C65 0.3(6) . . . . ?
C52 C43 C44 O3 -178.3(4) . . . . ?
C52 C43 C44 C45 -1.8(6) . . . . ?
C52 C47 C46 C45 -2.0(6) . . . . ?
C52 C51 C50 C49 0.0(6) . . . . ?
C65 C45 C46 C47 179.3(4) . . . . ?
C65 C45 C44 O3 -0.7(6) . . . . ?
C65 C45 C44 C43 -177.2(4) . . . . ?
C65 C82 C81 C80 -180.0(4) . . . . ?
C36 C35 C34 C33 179.5(4) . . . . ?
C36 C37 C38 C39 2.1(7) . . . . ?
C43 C53 C62 C57 175.9(4) . . . . ?
C43 C53 C62 C61 -2.5(6) . . . . ?
C43 C52 C47 C48 -178.6(3) . . . . ?
C43 C52 C47 C46 4.1(5) . . . . ?
C43 C52 C51 C50 178.6(4) . . . . ?
C48 C47 C46 C45 -179.2(4) . . . . ?
C48 C49 C50 C51 1.6(6) . . . . ?
C47 C52 C43 C53 -178.8(4) . . . . ?
C47 C52 C43 C44 -2.2(5) . . . . ?
C47 C52 C51 C50 -1.5(6) . . . . ?
C47 C48 C49 C50 -1.6(6) . . . . ?
C49 C48 C47 C52 0.1(6) . . . . ?
C49 C48 C47 C46 177.3(4) . . . . ?
C45 C65 C82 C83 -176.6(3) . . . . ?
C45 C65 C82 C81 5.1(6) . . . . ?
C45 C65 C66 C67 177.4(4) . . . . ?
C51 C52 C43 C53 1.2(6) . . . . ?
C51 C52 C43 C44 177.8(4) . . . . ?
C51 C52 C47 C48 1.4(5) . . . . ?
C51 C52 C47 C46 -175.9(4) . . . . ?
C42 C35 C34 C33 -0.3(6) . . . . ?
C42 C31 C32 C33 0.9(6) . . . . ?
C42 C31 C30 C29 -0.7(6) . . . . ?
C73 C84 C77 C76 2.6(6) . . . . ?
C73 C84 C77 C78 -178.4(3) . . . . ?
C73 C74 C75 C76 1.6(7) . . . . ?
C84 C69 C68 C83 -0.2(5) . . . . ?
C84 C69 C68 C67 179.9(4) . . . . ?
C84 C69 C70 C71 0.7(6) . . . . ?
C84 C73 C72 C71 1.0(6) . . . . ?
C84 C73 C74 C75 -1.4(6) . . . . ?
C84 C77 C76 C75 -2.4(6) . . . . ?
C84 C77 C78 C83 -3.2(5) . . . . ?
C84 C77 C78 C79 176.1(4) . . . . ?
C46 C45 C44 O3 -179.6(4) . . . . ?
C46 C45 C44 C43 3.9(6) . . . . ?
C35 C36 C37 C38 179.1(4) . . . . ?
C35 C36 C41 C26 -2.3(6) . . . . ?
C35 C36 C41 C40 179.0(3) . . . . ?
C35 C42 C31 C32 -0.1(6) . . . . ?
C35 C42 C31 C30 -179.3(4) . . . . ?
C35 C42 C27 C26 0.0(6) . . . . ?
C35 C42 C27 C28 179.9(4) . . . . ?
C35 C34 C33 C32 1.1(7) . . . . ?
C77 C76 C75 C74 0.3(7) . . . . ?
C12 C11 C20 C15 1.8(6) . . . . ?
C12 C11 C20 C19 -177.8(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
C82 C83 C68 C69 179.7(3) . . . . ?
C82 C83 C68 C67 -0.3(6) . . . . ?
C82 C83 C78 C77 -178.0(3) . . . . ?
C82 C83 C78 C79 2.6(6) . . . . ?
C82 C65 C45 C46 -118.5(5) . . . . ?
C82 C65 C45 C44 62.7(5) . . . . ?
C82 C65 C66 C67 -2.8(6) . . . . ?
C82 C81 C80 C79 0.7(7) . . . . ?
C57 C62 C61 C60 -1.0(6) . . . . ?
C57 C58 C59 C60 -0.7(6) . . . . ?
C10 C1 C11 C12 -98.0(5) . . . . ?
C10 C1 C11 C20 82.3(5) . . . . ?
C10 C5 C4 C3 2.9(7) . . . . ?
C10 C5 C6 C7 -0.2(7) . . . . ?
C10 C9 C8 C7 -0.8(7) . . . . ?
C62 C53 C43 C52 101.2(4) . . . . ?
C62 C53 C43 C44 -75.4(5) . . . . ?
C62 C57 C56 C55 -1.2(6) . . . . ?
C62 C57 C58 C59 -1.4(6) . . . . ?
C15 C20 C19 C18 0.1(6) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
C70 C69 C68 C83 179.9(4) . . . . ?
C70 C69 C68 C67 0.0(6) . . . . ?
C70 C69 C84 C73 0.0(6) . . . . ?
C70 C69 C84 C77 179.3(4) . . . . ?
C70 C71 C72 C73 -0.3(7) . . . . ?
C3 C2 C1 C10 4.5(6) . . . . ?
C3 C2 C1 C11 -169.3(4) . . . . ?
C44 C45 C46 C47 -1.9(6) . . . . ?
C76 C77 C78 C83 175.7(4) . . . . ?
C76 C77 C78 C79 -4.9(6) . . . . ?
C55 C54 C53 C43 -177.3(4) . . . . ?
C55 C54 C53 C62 1.0(6) . . . . ?
C40 C39 C38 C37 -1.9(7) . . . . ?
C11 C1 C10 C5 172.5(4) . . . . ?
C11 C1 C10 C9 -8.8(6) . . . . ?
C11 C12 C13 C14 1.5(7) . . . . ?
C11 C20 C19 C18 179.8(4) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C23 C3 C4 C5 -177.6(4) . . . . ?
C23 C40 C39 C38 -178.1(4) . . . . ?
C23 C40 C41 C36 179.8(4) . . . . ?
C23 C40 C41 C26 1.2(6) . . . . ?
C5 C10 C9 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -0.6(8) . . . . ?
C66 C65 C45 C46 61.3(6) . . . . ?
C66 C65 C45 C44 -117.5(5) . . . . ?
C66 C65 C82 C83 3.7(6) . . . . ?
C66 C65 C82 C81 -174.7(4) . . . . ?
C72 C73 C84 C69 -0.9(6) . . . . ?
C72 C73 C84 C77 179.9(4) . . . . ?
C72 C73 C74 C75 178.0(4) . . . . ?
C13 C12 C11 C1 177.8(4) . . . . ?
C13 C12 C11 C20 -2.4(6) . . . . ?
C37 C36 C35 C42 -178.7(4) . . . . ?
C37 C36 C35 C34 1.5(6) . . . . ?
C37 C36 C41 C26 177.2(4) . . . . ?
C37 C36 C41 C40 -1.5(6) . . . . ?
C9 C10 C5 C4 178.9(4) . . . . ?
C9 C10 C5 C6 0.4(6) . . . . ?
C9 C8 C7 C6 1.0(7) . . . . ?
C80 C79 C78 C83 -0.2(6) . . . . ?
C80 C79 C78 C77 -179.6(4) . . . . ?
C39 C40 C23 C24 174.6(4) . . . . ?
C39 C40 C23 C3 -6.5(6) . . . . ?
C39 C40 C41 C36 1.7(6) . . . . ?
C39 C40 C41 C26 -177.0(4) . . . . ?
C56 C57 C62 C53 2.5(6) . . . . ?
C56 C57 C62 C61 -179.2(4) . . . . ?
C56 C57 C58 C59 -180.0(4) . . . . ?
C74 C73 C84 C69 178.5(3) . . . . ?
C74 C73 C84 C77 -0.8(6) . . . . ?
C74 C73 C72 C71 -178.3(4) . . . . ?
C41 C36 C35 C42 0.8(6) . . . . ?
C41 C36 C35 C34 -179.0(4) . . . . ?
C41 C36 C37 C38 -0.4(6) . . . . ?
C41 C26 C25 C24 -2.8(6) . . . . ?
C41 C26 C27 C42 -1.5(5) . . . . ?
C41 C26 C27 C28 178.6(4) . . . . ?
C41 C40 C23 C24 -3.6(6) . . . . ?
C41 C40 C23 C3 175.4(3) . . . . ?
C41 C40 C39 C38 0.0(6) . . . . ?
C20 C15 C16 C17 1.4(6) . . . . ?
C20 C15 C14 C13 -0.4(6) . . . . ?
C25 C24 C23 C3 -176.1(4) . . . . ?
C25 C24 C23 C40 2.8(6) . . . . ?
C25 C26 C41 C36 -176.7(4) . . . . ?
C25 C26 C41 C40 2.0(6) . . . . ?
C25 C26 C27 C42 177.8(4) . . . . ?
C25 C26 C27 C28 -2.1(6) . . . . ?
C31 C42 C35 C36 180.0(3) . . . . ?
C31 C42 C35 C34 -0.2(6) . . . . ?
C31 C42 C27 C26 -179.6(3) . . . . ?
C31 C42 C27 C28 0.3(6) . . . . ?
C31 C32 C33 C34 -1.5(7) . . . . ?
C31 C30 C29 C28 0.5(6) . . . . ?
C4 C3 C23 C24 -64.1(6) . . . . ?
C4 C3 C23 C40 117.0(5) . . . . ?
C4 C5 C6 C7 -178.6(5) . . . . ?
C58 C57 C62 C53 -176.1(4) . . . . ?
C58 C57 C62 C61 2.3(6) . . . . ?
C58 C57 C56 C55 177.3(4) . . . . ?
C16 C15 C20 C11 179.2(4) . . . . ?
C16 C15 C20 C19 -1.1(6) . . . . ?
C16 C15 C14 C13 180.0(4) . . . . ?
C32 C31 C30 C29 -179.9(4) . . . . ?
C78 C83 C68 C69 -0.7(5) . . . . ?
C78 C83 C68 C67 179.2(4) . . . . ?
C78 C83 C82 C65 178.3(4) . . . . ?
C78 C83 C82 C81 -3.3(6) . . . . ?
C78 C77 C76 C75 178.7(4) . . . . ?
C78 C79 C80 C81 -1.5(7) . . . . ?
C59 C60 C61 C62 -1.2(7) . . . . ?
C21 O1 C2 C1 98.2(4) . . . . ?
C21 O1 C2 C3 -84.2(4) . . . . ?
C27 C42 C35 C36 0.4(6) . . . . ?
C27 C42 C35 C34 -179.8(4) . . . . ?
C27 C42 C31 C32 179.6(4) . . . . ?
C27 C42 C31 C30 0.3(6) . . . . ?
C27 C26 C41 C36 2.7(6) . . . . ?
C27 C26 C41 C40 -178.7(3) . . . . ?
C27 C26 C25 C24 177.8(4) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C30 C31 C32 C33 -179.9(4) . . . . ?
C64 O4 C54 C53 -174.7(4) . . . . ?
C64 O4 C54 C55 5.1(6) . . . . ?
C29 C28 C27 C42 -0.5(6) . . . . ?
C29 C28 C27 C26 179.4(3) . . . . ?
C6 C5 C4 C3 -178.6(4) . . . . ?
C14 C15 C20 C11 -0.5(6) . . . . ?
C14 C15 C20 C19 179.2(4) . . . . ?
C14 C15 C16 C17 -179.0(4) . . . . ?
C61 C60 C59 C58 2.1(7) . . . . ?
C19 C18 C17 C16 -0.4(7) . . . . ?
C63 O3 C44 C43 -90.2(5) . . . . ?
C63 O3 C44 C45 93.2(5) . . . . ?
C17 C18 C19 C20 0.7(6) . . . . ?
C22 O2 C12 C11 179.7(4) . . . . ?
C22 O2 C12 C13 1.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/EtOAc'
####################################################################### 
# 
# 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_ynrk311
_database_code_depnum_ccdc_archive 'CCDC 2422980'
loop_
_audit_author_name
_audit_author_address
'Suguru Ito'
;Yokohama National University
Japan
;
_audit_update_record             
;
2025-03-06 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT250_ynrk311             
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        4.2 Note
RESPONSE: The large U3/U1 ratio is due to the presence of disordered toluene solvent molecules, which leads to increased atomic displacement parameters in certain directions.
;
_vrf_PLAT250_ynrk311_2           
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        4.2 Note
RESPONSE: The large U3/U1 ratio is due to the presence of disordered toluene solvent molecules, which leads to increased atomic displacement parameters in certain directions.
;
# Added during the CSD deposition process: Thursday 06 March 2025 09:56 AM
# end Validation Reply Form

_audit_creation_date             2024-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C42 H28 O2), C7 H8'
_chemical_formula_sum            'C91 H64 O4'
_chemical_formula_weight         1221.42
_chemical_absolute_configuration syn
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.66020(10)
_cell_length_b                   25.9534(3)
_cell_length_c                   15.6096(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.2610(10)
_cell_angle_gamma                90
_cell_volume                     3090.24(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12867
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.94
_cell_measurement_theta_min      5.67
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38014
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.287
_diffrn_reflns_theta_min         4.439
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                11198
_reflns_number_total             12388
_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 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_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         0.753
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 4745 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12388
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.068
_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)+(0.0808P)²+0.7399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1441
_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. Restrained distances
 C91-C86
 1.39 with sigma of 0.02
 C89-C90
 1.39 with sigma of 0.02
 C86-C85
 1.54 with sigma of 0.02
 C86-C87
 1.39 with sigma of 0.02
 C90-C91
 1.39 with sigma of 0.02
 C87-C88
 1.39 with sigma of 0.02
 C88-C89
 1.39 with sigma of 0.02
 C92-C93
 1.54 with sigma of 0.02
 C94-C92
 2.5 with sigma of 0.04
 C98-C92
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C85) = Uanis(C97) = Uanis(C96) = Uanis(C86) = Uanis(C91) = Uanis(C95) =
Uanis(C90) = Uanis(C94) = Uanis(C89) = Uanis(C88) = Uanis(C87) = Uanis(C98) =
Uanis(C92)
Uanis(C85) = Uanis(C97) = Uanis(C86) = Uanis(C91) = Uanis(C96) = Uanis(C95) =
Uanis(C90) = Uanis(C94) = Uanis(C89) = Uanis(C88) = Uanis(C93) = Uanis(C87) =
Uanis(C98) = Uanis(C92)
4. Others
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=
 Sof(C98)=Sof(H98)=Sof(C93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=1-FVAR(1)
 Sof(C86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89)=Sof(C90)=
 Sof(H90)=Sof(C91)=Sof(H91)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C81(H81), C24(H24), C46(H46), C67(H67), C4(H4), C6(H6), C80(H80), C51(H51),
 C39(H39), C8(H8), C66(H66), C7(H7), C25(H25), C79(H79), C28(H28), C29(H29),
 C76(H76), C32(H32), C33(H33), C48(H48), C9(H9), C37(H37), C38(H38), C49(H49),
 C50(H50), C14(H14), C30(H30), C70(H70), C34(H34), C18(H18), C17(H17), C13(H13),
  C16(H16), C58(H58), C71(H71), C72(H72), C19(H19), C75(H75), C61(H61),
 C55(H55), C56(H56), C59(H59), C74(H74), C60(H60), C87(H87), C88(H88), C89(H89),
  C90(H90), C91(H91), C96(H96), C97(H97), C98(H98), C94(H94), C95(H95)
5.b Fitted hexagon refined as free rotating group:
 C86(C87,C88,C89,C90,C91), C96(C97,C98,C93,C94,C95)
5.c Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C21(H21A,H21B,H21C), C64(H64A,H64B,H64C), C22(H22A,H22B,
 H22C), C85(H85A,H85B,H85C), C92(H92A,H92B,H92C)
;
_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
O1 O 0.7137(3) 0.41265(8) 0.49793(14) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.8050(3) 0.58284(9) 0.52421(15) 0.0294(5) Uani 1 1 d . . . . .
O2 O 1.1293(3) 0.44159(10) 0.40157(17) 0.0400(6) Uani 1 1 d . . . . .
O4 O 0.9960(3) 0.60054(10) 0.74001(18) 0.0411(6) Uani 1 1 d . . . . .
C23 C 0.7812(4) 0.67747(12) 0.4199(2) 0.0260(6) Uani 1 1 d . . . . .
C40 C 0.9489(4) 0.66107(11) 0.3972(2) 0.0248(6) Uani 1 1 d . . . . .
C52 C 0.9059(4) 0.33229(13) 0.3367(2) 0.0272(7) Uani 1 1 d . . . . .
C47 C 0.9045(4) 0.28296(13) 0.3765(2) 0.0289(7) Uani 1 1 d . . . . .
C36 C 1.1560(4) 0.64785(12) 0.2869(2) 0.0266(6) Uani 1 1 d . . . . .
C81 C 0.4196(4) 0.34569(13) 0.5400(2) 0.0282(7) Uani 1 1 d . . . . .
H81 H 0.452481 0.349946 0.483203 0.034 Uiso 1 1 calc R U . . .
C82 C 0.5459(4) 0.32893(11) 0.6057(2) 0.0245(6) Uani 1 1 d . . . . .
C42 C 1.0692(5) 0.67041(13) 0.1329(2) 0.0291(7) Uani 1 1 d . . . . .
C41 C 0.9886(4) 0.66450(12) 0.3093(2) 0.0254(6) Uani 1 1 d . . . . .
C24 C 0.6652(4) 0.69923(12) 0.3571(2) 0.0275(7) Uani 1 1 d . . . . .
H24 H 0.555827 0.711845 0.372347 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8627(4) 0.68543(12) 0.2455(2) 0.0264(6) Uani 1 1 d . . . . .
C46 C 0.8436(4) 0.27882(13) 0.4590(2) 0.0288(7) Uani 1 1 d . . . . .
H46 H 0.845451 0.246059 0.486195 0.035 Uiso 1 1 calc R U . . .
C1 C 0.6945(4) 0.62555(13) 0.6416(2) 0.0291(7) Uani 1 1 d . . . . .
C69 C 0.5750(5) 0.30802(13) 0.8491(2) 0.0321(7) Uani 1 1 d . . . . .
C77 C 0.2795(5) 0.34233(13) 0.7992(2) 0.0308(7) Uani 1 1 d . . . . .
C45 C 0.7818(4) 0.32046(12) 0.5011(2) 0.0252(6) Uani 1 1 d . . . . .
C67 C 0.7758(4) 0.28656(13) 0.7361(2) 0.0302(7) Uani 1 1 d . . . . .
H67 H 0.853119 0.270387 0.778935 0.036 Uiso 1 1 calc R U . . .
C83 C 0.4965(4) 0.32529(12) 0.6917(2) 0.0265(6) Uani 1 1 d . . . . .
C2 C 0.7399(4) 0.62724(12) 0.5586(2) 0.0271(6) Uani 1 1 d . . . . .
C10 C 0.6266(4) 0.67015(13) 0.6798(2) 0.0283(7) Uani 1 1 d . . . . .
C12 C 0.8657(5) 0.56453(13) 0.7395(2) 0.0325(7) Uani 1 1 d . . . . .
C65 C 0.7180(4) 0.31331(12) 0.5872(2) 0.0266(6) Uani 1 1 d . . . . .
C4 C 0.6602(4) 0.71675(13) 0.5459(2) 0.0289(7) Uani 1 1 d . . . . .
H4 H 0.648041 0.747701 0.513442 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5383(5) 0.76079(14) 0.6685(2) 0.0333(7) Uani 1 1 d . . . . .
H6 H 0.526039 0.791874 0.636427 0.040 Uiso 1 1 calc R U . . .
C80 C 0.2514(4) 0.35587(13) 0.5565(2) 0.0309(7) Uani 1 1 d . . . . .
H80 H 0.166420 0.364907 0.510837 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7118(4) 0.57658(13) 0.6910(2) 0.0290(7) Uani 1 1 d . . . . .
C54 C 0.9878(5) 0.45989(14) 0.3504(2) 0.0342(7) Uani 1 1 d . . . . .
C27 C 0.9041(5) 0.68832(13) 0.1547(2) 0.0291(7) Uani 1 1 d . . . . .
C51 C 0.9631(5) 0.33592(14) 0.2530(2) 0.0333(7) Uani 1 1 d . . . . .
H51 H 0.965068 0.368560 0.225572 0.040 Uiso 1 1 calc R U . . .
C39 C 1.0811(4) 0.64417(13) 0.4599(2) 0.0283(7) Uani 1 1 d . . . . .
H39 H 1.058267 0.643065 0.518638 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5843(5) 0.49531(13) 0.7365(2) 0.0340(7) Uani 1 1 d . . . . .
C53 C 0.8440(4) 0.42806(12) 0.3395(2) 0.0283(7) Uani 1 1 d . . . . .
C8 C 0.5077(5) 0.71412(15) 0.7985(2) 0.0346(8) Uani 1 1 d . . . . .
H8 H 0.472963 0.713628 0.855338 0.042 Uiso 1 1 calc R U . . .
C84 C 0.4074(5) 0.32761(13) 0.8671(2) 0.0318(7) Uani 1 1 d . . . . .
C66 C 0.8244(4) 0.28974(13) 0.6518(2) 0.0282(6) Uani 1 1 d . . . . .
H66 H 0.933012 0.275369 0.638905 0.034 Uiso 1 1 calc R U . . .
C35 C 1.1974(5) 0.65057(13) 0.1967(2) 0.0304(7) Uani 1 1 d . . . . .
C78 C 0.3229(4) 0.33990(13) 0.7090(2) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.7282(4) 0.67391(13) 0.5091(2) 0.0282(7) Uani 1 1 d . . . . .
C68 C 0.6194(4) 0.30613(12) 0.7586(2) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.5658(5) 0.54220(13) 0.6897(2) 0.0301(7) Uani 1 1 d . . . . .
C7 C 0.4895(5) 0.75938(16) 0.7501(2) 0.0374(8) Uani 1 1 d . . . . .
H7 H 0.442612 0.789373 0.774351 0.045 Uiso 1 1 calc R U . . .
C43 C 0.8464(4) 0.37598(12) 0.3811(2) 0.0262(6) Uani 1 1 d . . . . .
C62 C 0.6923(5) 0.44458(14) 0.2873(2) 0.0343(8) Uani 1 1 d . . . . .
C5 C 0.6075(4) 0.71633(13) 0.6308(2) 0.0289(7) Uani 1 1 d . . . . .
C63 C 0.8212(5) 0.43482(14) 0.5674(2) 0.0351(7) Uani 1 1 d . . . . .
H63A H 0.939245 0.440607 0.549815 0.053 Uiso 1 1 calc R U . . .
H63B H 0.827821 0.411381 0.616808 0.053 Uiso 1 1 calc R U . . .
H63C H 0.770810 0.467758 0.583445 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7053(4) 0.70315(13) 0.2710(2) 0.0294(7) Uani 1 1 d . . . . .
H25 H 0.622266 0.718318 0.229580 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7831(4) 0.36994(12) 0.4603(2) 0.0247(6) Uani 1 1 d . . . . .
C79 C 0.2039(4) 0.35300(13) 0.6410(2) 0.0314(7) Uani 1 1 d . . . . .
H79 H 0.086238 0.360290 0.651665 0.038 Uiso 1 1 calc R U . . .
C57 C 0.6926(6) 0.49369(15) 0.2467(2) 0.0421(9) Uani 1 1 d . . . . .
C28 C 0.7877(5) 0.70880(15) 0.0906(2) 0.0376(8) Uani 1 1 d . . . . .
H28 H 0.677120 0.721109 0.104616 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8301(6) 0.71172(17) 0.0052(2) 0.0464(10) Uani 1 1 d . . . . .
H29 H 0.748181 0.726084 -0.037644 0.056 Uiso 1 1 calc R U . . .
C76 C 0.1186(5) 0.36143(16) 0.8202(3) 0.0401(8) Uani 1 1 d . . . . .
H76 H 0.032705 0.371092 0.775275 0.048 Uiso 1 1 calc R U . . .
C32 C 1.2766(6) 0.65655(15) 0.0243(2) 0.0420(9) Uani 1 1 d . . . . .
H32 H 1.304152 0.658145 -0.033796 0.050 Uiso 1 1 calc R U . . .
C33 C 1.3977(5) 0.63778(15) 0.0861(3) 0.0410(9) Uani 1 1 d . . . . .
H33 H 1.508887 0.626520 0.071088 0.049 Uiso 1 1 calc R U . . .
C48 C 0.9586(5) 0.23940(14) 0.3307(2) 0.0351(8) Uani 1 1 d . . . . .
H48 H 0.957544 0.206280 0.356570 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5750(4) 0.67047(14) 0.7650(2) 0.0324(7) Uani 1 1 d . . . . .
H9 H 0.587418 0.640109 0.799027 0.039 Uiso 1 1 calc R U . . .
C37 C 1.2780(4) 0.63028(14) 0.3510(2) 0.0321(7) Uani 1 1 d . . . . .
H37 H 1.388794 0.618581 0.336105 0.039 Uiso 1 1 calc R U . . .
C38 C 1.2422(5) 0.62935(14) 0.4368(2) 0.0343(8) Uani 1 1 d . . . . .
H38 H 1.330172 0.618345 0.479825 0.041 Uiso 1 1 calc R U . . .
C49 C 1.0117(5) 0.24435(15) 0.2506(2) 0.0374(8) Uani 1 1 d . . . . .
H49 H 1.046596 0.214701 0.220777 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6858(5) 0.55751(14) 0.4624(2) 0.0359(8) Uani 1 1 d . . . . .
H21A H 0.652919 0.581011 0.414459 0.054 Uiso 1 1 calc R U . . .
H21B H 0.580617 0.547301 0.489443 0.054 Uiso 1 1 calc R U . . .
H21C H 0.742003 0.526816 0.440748 0.054 Uiso 1 1 calc R U . . .
C50 C 1.0155(5) 0.29303(16) 0.2113(2) 0.0383(8) Uani 1 1 d . . . . .
H50 H 1.054640 0.296161 0.155501 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7478(5) 0.48372(14) 0.7825(2) 0.0389(8) Uani 1 1 d . . . . .
H14 H 0.762099 0.451885 0.812390 0.047 Uiso 1 1 calc R U . . .
C30 C 0.9876(6) 0.69420(16) -0.0172(2) 0.0447(10) Uani 1 1 d . . . . .
H30 H 1.013613 0.695974 -0.075446 0.054 Uiso 1 1 calc R U . . .
C73 C 0.3683(6) 0.33222(15) 0.9545(2) 0.0396(8) Uani 1 1 d . . . . .
C70 C 0.6919(6) 0.29331(16) 0.9167(2) 0.0414(9) Uani 1 1 d . . . . .
H70 H 0.803188 0.280121 0.905405 0.050 Uiso 1 1 calc R U . . .
C34 C 1.3574(5) 0.63521(14) 0.1716(2) 0.0365(8) Uani 1 1 d . . . . .
H34 H 1.443517 0.622407 0.213923 0.044 Uiso 1 1 calc R U . . .
C18 C 0.2619(5) 0.52177(17) 0.6472(3) 0.0431(9) Uani 1 1 d . . . . .
H18 H 0.152269 0.530384 0.617189 0.052 Uiso 1 1 calc R U . . .
C31 C 1.1116(5) 0.67353(14) 0.0454(2) 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.2810(6) 0.47531(16) 0.6933(3) 0.0512(11) Uani 1 1 d . . . . .
H17 H 0.183882 0.452642 0.694400 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8850(5) 0.51728(14) 0.7848(2) 0.0367(8) Uani 1 1 d . . . . .
H13 H 0.993044 0.509020 0.816556 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4371(6) 0.46257(15) 0.7361(3) 0.0465(10) Uani 1 1 d . . . . .
H16 H 0.447556 0.430847 0.766461 0.056 Uiso 1 1 calc R U . . .
C58 C 0.5396(8) 0.5098(2) 0.1957(3) 0.0589(14) Uani 1 1 d . . . . .
H58 H 0.538743 0.542476 0.168224 0.071 Uiso 1 1 calc R U . . .
C71 C 0.6500(6) 0.29741(17) 1.0020(2) 0.0466(10) Uani 1 1 d . . . . .
H71 H 0.732312 0.286294 1.047498 0.056 Uiso 1 1 calc R U . . .
C72 C 0.4933(6) 0.31706(17) 1.0206(3) 0.0475(10) Uani 1 1 d . . . . .
H72 H 0.468575 0.320509 1.078847 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4012(5) 0.55462(15) 0.6458(2) 0.0354(8) Uani 1 1 d . . . . .
H19 H 0.387426 0.586131 0.614919 0.042 Uiso 1 1 calc R U . . .
C75 C 0.0805(6) 0.36671(17) 0.9060(3) 0.0477(10) Uani 1 1 d . . . . .
H75 H -0.029627 0.380158 0.918646 0.057 Uiso 1 1 calc R U . . .
C64 C 1.2720(6) 0.47592(17) 0.4253(3) 0.0482(10) Uani 1 1 d . . . . .
H64A H 1.327481 0.486082 0.373762 0.072 Uiso 1 1 calc R U . . .
H64B H 1.358239 0.458542 0.465635 0.072 Uiso 1 1 calc R U . . .
H64C H 1.227761 0.506643 0.452747 0.072 Uiso 1 1 calc R U . . .
C61 C 0.5398(5) 0.41378(17) 0.2740(2) 0.0403(8) Uani 1 1 d . . . . .
H61 H 0.538542 0.380651 0.299842 0.048 Uiso 1 1 calc R U . . .
C55 C 0.9882(6) 0.50875(15) 0.3094(3) 0.0436(9) Uani 1 1 d . . . . .
H55 H 1.088815 0.530233 0.317049 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8440(6) 0.52461(15) 0.2592(2) 0.0467(10) Uani 1 1 d . . . . .
H56 H 0.845246 0.557284 0.231803 0.056 Uiso 1 1 calc R U . . .
C59 C 0.3949(7) 0.4798(2) 0.1852(3) 0.0645(15) Uani 1 1 d . . . . .
H59 H 0.293669 0.491647 0.151213 0.077 Uiso 1 1 calc R U . . .
C22 C 1.1352(5) 0.59768(18) 0.8076(3) 0.0469(10) Uani 1 1 d . . . . .
H22A H 1.205822 0.566837 0.799886 0.070 Uiso 1 1 calc R U . . .
H22B H 1.085681 0.595880 0.863272 0.070 Uiso 1 1 calc R U . . .
H22C H 1.209307 0.628384 0.806061 0.070 Uiso 1 1 calc R U . . .
C74 C 0.2023(6) 0.35244(17) 0.9716(3) 0.0490(10) Uani 1 1 d . . . . .
H74 H 0.175342 0.356107 1.029451 0.059 Uiso 1 1 calc R U . . .
C60 C 0.3940(6) 0.4307(2) 0.2246(3) 0.0547(11) Uani 1 1 d . . . . .
H60 H 0.292477 0.409604 0.216909 0.066 Uiso 1 1 calc R U . . .
C86 C 0.6018(11) 0.4951(4) 0.9825(6) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
C87 C 0.7280(13) 0.4607(3) 1.0172(6) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
H87 H 0.698358 0.425508 1.024619 0.117 Uiso 0.653(8) 1 calc R U P A 1
C88 C 0.8976(12) 0.4777(3) 1.0411(5) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
H88 H 0.983828 0.454116 1.064838 0.117 Uiso 0.653(8) 1 calc R U P A 1
C89 C 0.9409(11) 0.5291(3) 1.0303(5) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
H89 H 1.056822 0.540725 1.046598 0.117 Uiso 0.653(8) 1 calc R U P A 1
C90 C 0.8147(13) 0.5636(3) 0.9955(6) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
H90 H 0.844347 0.598728 0.988137 0.117 Uiso 0.653(8) 1 calc R U P A 1
C91 C 0.6451(12) 0.5466(4) 0.9717(6) 0.097(2) Uani 0.653(8) 1 d DG . P A 1
H91 H 0.558875 0.570121 0.947917 0.117 Uiso 0.653(8) 1 calc R U P A 1
C85 C 0.4096(15) 0.4786(5) 0.9560(7) 0.097(2) Uani 0.653(8) 1 d D . P A 1
H85A H 0.403054 0.461337 0.900016 0.146 Uiso 0.653(8) 1 calc R U P A 1
H85B H 0.334106 0.509189 0.952101 0.146 Uiso 0.653(8) 1 calc R U P A 1
H85C H 0.370284 0.454972 0.999251 0.146 Uiso 0.653(8) 1 calc R U P A 1
C92 C 0.865(3) 0.4304(7) 1.0643(12) 0.097(2) Uani 0.347(8) 1 d D . P A 2
H92A H 0.803062 0.421057 1.114370 0.146 Uiso 0.347(8) 1 calc R U P A 2
H92B H 0.991008 0.432309 1.081285 0.146 Uiso 0.347(8) 1 calc R U P A 2
H92C H 0.842327 0.404183 1.019412 0.146 Uiso 0.347(8) 1 calc R U P A 2
C96 C 0.582(2) 0.5485(7) 0.9499(12) 0.097(2) Uani 0.347(8) 1 d G . P A 2
H96 H 0.505513 0.572997 0.921273 0.117 Uiso 0.347(8) 1 calc R U P A 2
C97 C 0.526(2) 0.4980(7) 0.9599(11) 0.097(2) Uani 0.347(8) 1 d G . P A 2
H97 H 0.411462 0.488114 0.938065 0.117 Uiso 0.347(8) 1 calc R U P A 2
C98 C 0.639(2) 0.4622(6) 1.0018(11) 0.097(2) Uani 0.347(8) 1 d DG . P A 2
H98 H 0.600479 0.427698 1.008618 0.117 Uiso 0.347(8) 1 calc R U P A 2
C93 C 0.807(2) 0.4767(6) 1.0337(10) 0.097(2) Uani 0.347(8) 1 d DG . P A 2
C94 C 0.8627(19) 0.5271(7) 1.0238(10) 0.097(2) Uani 0.347(8) 1 d DG . P A 2
H94 H 0.977602 0.537046 1.045591 0.117 Uiso 0.347(8) 1 calc R U P A 2
C95 C 0.750(2) 0.5630(6) 0.9819(11) 0.097(2) Uani 0.347(8) 1 d G . P A 2
H95 H 0.788586 0.597464 0.975037 0.117 Uiso 0.347(8) 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
O1 C63 1.422(4) . ?
O1 C44 1.383(4) . ?
O3 C2 1.383(4) . ?
O3 C21 1.427(4) . ?
O2 C54 1.371(5) . ?
O2 C64 1.432(4) . ?
O4 C12 1.367(4) . ?
O4 C22 1.432(5) . ?
C23 C40 1.428(5) . ?
C23 C24 1.381(4) . ?
C23 C3 1.488(4) . ?
C40 C41 1.434(4) . ?
C40 C39 1.412(4) . ?
C52 C47 1.424(5) . ?
C52 C51 1.419(5) . ?
C52 C43 1.425(4) . ?
C47 C46 1.412(5) . ?
C47 C48 1.420(5) . ?
C36 C41 1.427(4) . ?
C36 C35 1.473(4) . ?
C36 C37 1.382(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.413(5) . ?
C81 C80 1.363(5) . ?
C82 C83 1.431(4) . ?
C82 C65 1.434(5) . ?
C42 C27 1.418(5) . ?
C42 C35 1.428(5) . ?
C42 C31 1.435(4) . ?
C41 C26 1.429(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(5) . ?
C26 C27 1.481(4) . ?
C26 C25 1.383(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.371(5) . ?
C1 C2 1.373(4) . ?
C1 C10 1.423(5) . ?
C1 C11 1.487(4) . ?
C69 C84 1.433(5) . ?
C69 C68 1.484(5) . ?
C69 C70 1.374(5) . ?
C77 C84 1.428(5) . ?
C77 C78 1.478(5) . ?
C77 C76 1.395(5) . ?
C45 C65 1.484(4) . ?
C45 C44 1.434(4) . ?
C67 H67 0.9500 . ?
C67 C66 1.402(5) . ?
C67 C68 1.376(5) . ?
C83 C78 1.432(5) . ?
C83 C68 1.430(5) . ?
C2 C3 1.435(4) . ?
C10 C5 1.422(5) . ?
C10 C9 1.423(4) . ?
C12 C11 1.377(5) . ?
C12 C13 1.417(5) . ?
C65 C66 1.380(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(5) . ?
C4 C5 1.421(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.360(5) . ?
C6 C5 1.420(5) . ?
C80 H80 0.9500 . ?
C80 C79 1.402(5) . ?
C11 C20 1.429(5) . ?
C54 C53 1.375(5) . ?
C54 C55 1.421(5) . ?
C27 C28 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C50 1.368(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.372(5) . ?
C15 C20 1.420(5) . ?
C15 C14 1.418(6) . ?
C15 C16 1.412(5) . ?
C53 C43 1.499(4) . ?
C53 C62 1.422(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.396(5) . ?
C8 C9 1.368(5) . ?
C84 C73 1.427(5) . ?
C66 H66 0.9500 . ?
C35 C34 1.380(5) . ?
C78 C79 1.377(5) . ?
C20 C19 1.415(5) . ?
C7 H7 0.9500 . ?
C43 C44 1.378(4) . ?
C62 C57 1.423(5) . ?
C62 C61 1.415(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C25 H25 0.9500 . ?
C79 H79 0.9500 . ?
C57 C58 1.418(6) . ?
C57 C56 1.409(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.364(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.404(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(6) . ?
C32 C31 1.406(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.357(5) . ?
C9 H9 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.393(5) . ?
C38 H38 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.406(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C50 H50 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.363(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(6) . ?
C73 C72 1.398(6) . ?
C73 C74 1.424(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.403(5) . ?
C34 H34 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.404(7) . ?
C18 C19 1.368(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.356(7) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.353(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.360(6) . ?
C72 H72 0.9500 . ?
C19 H19 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.371(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.371(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.359(6) . ?
C56 H56 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.414(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C74 H74 0.9500 . ?
C60 H60 0.9500 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C86 C85 1.552(13) . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C93 1.353(19) . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C96 C95 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C98 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?

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
C44 O1 C63 115.4(3) . . ?
C2 O3 C21 114.5(3) . . ?
C54 O2 C64 118.6(3) . . ?
C12 O4 C22 117.6(3) . . ?
C40 C23 C3 122.8(3) . . ?
C24 C23 C40 118.7(3) . . ?
C24 C23 C3 118.4(3) . . ?
C23 C40 C41 119.5(3) . . ?
C39 C40 C23 121.7(3) . . ?
C39 C40 C41 118.7(3) . . ?
C47 C52 C43 119.2(3) . . ?
C51 C52 C47 118.5(3) . . ?
C51 C52 C43 122.3(3) . . ?
C46 C47 C52 118.8(3) . . ?
C46 C47 C48 122.3(3) . . ?
C48 C47 C52 118.8(3) . . ?
C41 C36 C35 119.8(3) . . ?
C37 C36 C41 119.0(3) . . ?
C37 C36 C35 121.1(3) . . ?
C82 C81 H81 119.4 . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.2(3) . . ?
C81 C82 C83 118.6(3) . . ?
C81 C82 C65 121.5(3) . . ?
C83 C82 C65 119.9(3) . . ?
C27 C42 C35 121.5(3) . . ?
C27 C42 C31 119.6(3) . . ?
C35 C42 C31 118.8(3) . . ?
C36 C41 C40 119.3(3) . . ?
C36 C41 C26 120.5(3) . . ?
C26 C41 C40 120.1(3) . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C41 C26 C27 119.8(3) . . ?
C25 C26 C41 118.4(3) . . ?
C25 C26 C27 121.8(3) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 C47 122.3(3) . . ?
C45 C46 H46 118.9 . . ?
C2 C1 C10 120.3(3) . . ?
C2 C1 C11 120.0(3) . . ?
C10 C1 C11 119.8(3) . . ?
C84 C69 C68 119.1(3) . . ?
C70 C69 C84 118.7(3) . . ?
C70 C69 C68 122.1(3) . . ?
C84 C77 C78 119.8(3) . . ?
C76 C77 C84 118.8(3) . . ?
C76 C77 C78 121.3(3) . . ?
C46 C45 C65 119.5(3) . . ?
C46 C45 C44 118.5(3) . . ?
C44 C45 C65 122.0(3) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 H67 119.0 . . ?
C68 C67 C66 122.0(3) . . ?
C82 C83 C78 119.3(3) . . ?
C68 C83 C82 119.7(3) . . ?
C68 C83 C78 121.0(3) . . ?
O3 C2 C3 120.1(3) . . ?
C1 C2 O3 118.1(3) . . ?
C1 C2 C3 121.8(3) . . ?
C5 C10 C1 119.0(3) . . ?
C5 C10 C9 118.3(3) . . ?
C9 C10 C1 122.7(3) . . ?
O4 C12 C11 115.9(3) . . ?
O4 C12 C13 123.1(3) . . ?
C11 C12 C13 121.0(3) . . ?
C82 C65 C45 122.2(3) . . ?
C66 C65 C82 118.1(3) . . ?
C66 C65 C45 119.7(3) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.3(3) . . ?
C5 C4 H4 118.8 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0(3) . . ?
C79 C80 H80 120.0 . . ?
C12 C11 C1 120.7(3) . . ?
C12 C11 C20 119.7(3) . . ?
C20 C11 C1 119.6(3) . . ?
O2 C54 C53 116.5(3) . . ?
O2 C54 C55 122.5(3) . . ?
C53 C54 C55 121.0(4) . . ?
C42 C27 C26 119.1(3) . . ?
C28 C27 C42 118.8(3) . . ?
C28 C27 C26 122.1(3) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 C52 120.9(3) . . ?
C50 C51 H51 119.6 . . ?
C40 C39 H39 119.6 . . ?
C38 C39 C40 120.7(3) . . ?
C38 C39 H39 119.6 . . ?
C14 C15 C20 119.0(3) . . ?
C16 C15 C20 118.1(4) . . ?
C16 C15 C14 122.9(4) . . ?
C54 C53 C43 120.7(3) . . ?
C54 C53 C62 119.6(3) . . ?
C62 C53 C43 119.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C77 C84 C69 121.0(3) . . ?
C73 C84 C69 119.2(3) . . ?
C73 C84 C77 119.8(3) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.4(3) . . ?
C65 C66 H66 119.3 . . ?
C42 C35 C36 119.3(3) . . ?
C34 C35 C36 122.2(3) . . ?
C34 C35 C42 118.6(3) . . ?
C83 C78 C77 119.0(3) . . ?
C79 C78 C77 122.2(3) . . ?
C79 C78 C83 118.7(3) . . ?
C2 C3 C23 123.2(3) . . ?
C4 C3 C23 119.2(3) . . ?
C4 C3 C2 117.7(3) . . ?
C67 C68 C69 122.4(3) . . ?
C67 C68 C83 118.2(3) . . ?
C83 C68 C69 119.4(3) . . ?
C15 C20 C11 119.1(3) . . ?
C19 C20 C11 121.7(3) . . ?
C19 C20 C15 119.1(3) . . ?
C6 C7 C8 120.4(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C52 C43 C53 119.9(3) . . ?
C44 C43 C52 120.0(3) . . ?
C44 C43 C53 120.0(3) . . ?
C53 C62 C57 119.3(4) . . ?
C61 C62 C53 122.3(3) . . ?
C61 C62 C57 118.4(4) . . ?
C4 C5 C10 118.9(3) . . ?
C6 C5 C10 119.1(3) . . ?
C6 C5 C4 122.0(3) . . ?
O1 C63 H63A 109.5 . . ?
O1 C63 H63B 109.5 . . ?
O1 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.5(3) . . ?
C26 C25 H25 119.2 . . ?
O1 C44 C45 120.7(3) . . ?
C43 C44 O1 118.0(3) . . ?
C43 C44 C45 121.2(3) . . ?
C80 C79 H79 119.1 . . ?
C78 C79 C80 121.8(3) . . ?
C78 C79 H79 119.1 . . ?
C58 C57 C62 118.6(4) . . ?
C56 C57 C62 118.9(4) . . ?
C56 C57 C58 122.5(4) . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C77 C76 H76 119.2 . . ?
C77 C76 C75 121.6(4) . . ?
C75 C76 H76 119.2 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C31 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.5(3) . . ?
C38 C37 H37 119.2 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.5(3) . . ?
C50 C49 H49 119.8 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C72 C73 C84 119.5(4) . . ?
C72 C73 C74 121.9(4) . . ?
C74 C73 C84 118.6(4) . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(4) . . ?
C71 C70 H70 119.4 . . ?
C35 C34 C33 122.5(4) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C32 C31 C42 119.5(3) . . ?
C30 C31 C42 119.1(3) . . ?
C30 C31 C32 121.4(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(4) . . ?
C14 C13 H13 120.1 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.6(4) . . ?
C59 C58 H58 119.2 . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 120.9(4) . . ?
C72 C71 H71 119.5 . . ?
C73 C72 H72 119.8 . . ?
C71 C72 C73 120.4(4) . . ?
C71 C72 H72 119.8 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75 120.0 . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C61 H61 119.3 . . ?
C60 C61 C62 121.4(4) . . ?
C60 C61 H61 119.3 . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.7(4) . . ?
C56 C55 H55 120.1 . . ?
C57 C56 H56 119.3 . . ?
C55 C56 C57 121.5(3) . . ?
C55 C56 H56 119.3 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C73 C74 H74 119.4 . . ?
C75 C74 C73 121.2(4) . . ?
C75 C74 H74 119.4 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C85 122.4(8) . . ?
C91 C86 C85 117.6(8) . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C86 C91 H91 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
C97 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 H98 120.0 . . ?
C97 C98 C93 120.0 . . ?
C93 C98 H98 120.0 . . ?
C92 C93 C98 98.6(14) . . ?
C92 C93 C94 141.4(14) . . ?
C98 C93 C94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?

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
O3 C2 C3 C23 0.8(5) . . . . ?
O3 C2 C3 C4 179.1(3) . . . . ?
O2 C54 C53 C43 -0.8(5) . . . . ?
O2 C54 C53 C62 179.9(3) . . . . ?
O2 C54 C55 C56 179.7(3) . . . . ?
O4 C12 C11 C1 1.4(5) . . . . ?
O4 C12 C11 C20 -177.3(3) . . . . ?
O4 C12 C13 C14 178.7(3) . . . . ?
C23 C40 C41 C36 -179.7(3) . . . . ?
C23 C40 C41 C26 1.6(4) . . . . ?
C23 C40 C39 C38 -179.0(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C40 C23 C24 C25 3.2(5) . . . . ?
C40 C23 C3 C2 -52.5(5) . . . . ?
C40 C23 C3 C4 129.2(4) . . . . ?
C40 C41 C26 C27 -179.4(3) . . . . ?
C40 C41 C26 C25 1.5(4) . . . . ?
C40 C39 C38 C37 -0.5(5) . . . . ?
C52 C47 C46 C45 1.6(5) . . . . ?
C52 C47 C48 C49 0.3(5) . . . . ?
C52 C51 C50 C49 0.7(6) . . . . ?
C52 C43 C44 O1 -174.9(3) . . . . ?
C52 C43 C44 C45 2.4(5) . . . . ?
C47 C52 C51 C50 0.1(5) . . . . ?
C47 C52 C43 C53 -178.9(3) . . . . ?
C47 C52 C43 C44 -2.1(5) . . . . ?
C47 C46 C45 C65 179.3(3) . . . . ?
C47 C46 C45 C44 -1.3(5) . . . . ?
C47 C48 C49 C50 0.5(6) . . . . ?
C36 C41 C26 C27 2.0(4) . . . . ?
C36 C41 C26 C25 -177.2(3) . . . . ?
C36 C35 C34 C33 -179.9(3) . . . . ?
C36 C37 C38 C39 2.5(6) . . . . ?
C81 C82 C83 C78 -1.6(4) . . . . ?
C81 C82 C83 C68 177.1(3) . . . . ?
C81 C82 C65 C45 8.6(5) . . . . ?
C81 C82 C65 C66 -169.8(3) . . . . ?
C81 C80 C79 C78 -0.2(5) . . . . ?
C82 C81 C80 C79 4.1(5) . . . . ?
C82 C83 C78 C77 -172.4(3) . . . . ?
C82 C83 C78 C79 5.3(5) . . . . ?
C82 C83 C68 C69 173.0(3) . . . . ?
C82 C83 C68 C67 -6.9(5) . . . . ?
C82 C65 C66 C67 -7.6(5) . . . . ?
C42 C27 C28 C29 0.4(6) . . . . ?
C42 C35 C34 C33 -0.8(6) . . . . ?
C41 C40 C39 C38 -2.6(5) . . . . ?
C41 C36 C35 C42 0.6(5) . . . . ?
C41 C36 C35 C34 179.7(3) . . . . ?
C41 C36 C37 C38 -1.1(5) . . . . ?
C41 C26 C27 C42 -0.4(5) . . . . ?
C41 C26 C27 C28 -179.2(3) . . . . ?
C41 C26 C25 C24 -2.3(5) . . . . ?
C24 C23 C40 C41 -3.9(4) . . . . ?
C24 C23 C40 C39 172.4(3) . . . . ?
C24 C23 C3 C2 129.8(3) . . . . ?
C24 C23 C3 C4 -48.5(5) . . . . ?
C26 C27 C28 C29 179.3(4) . . . . ?
C46 C47 C48 C49 178.1(3) . . . . ?
C46 C45 C65 C82 -124.9(3) . . . . ?
C46 C45 C65 C66 53.5(4) . . . . ?
C46 C45 C44 O1 176.5(3) . . . . ?
C46 C45 C44 C43 -0.7(5) . . . . ?
C1 C2 C3 C23 178.2(3) . . . . ?
C1 C2 C3 C4 -3.6(5) . . . . ?
C1 C10 C5 C4 -1.3(5) . . . . ?
C1 C10 C5 C6 179.5(3) . . . . ?
C1 C10 C9 C8 -178.9(3) . . . . ?
C1 C11 C20 C15 179.4(3) . . . . ?
C1 C11 C20 C19 -3.2(5) . . . . ?
C69 C84 C73 C72 -0.7(5) . . . . ?
C69 C84 C73 C74 179.1(4) . . . . ?
C69 C70 C71 C72 -1.3(7) . . . . ?
C77 C84 C73 C72 179.1(3) . . . . ?
C77 C84 C73 C74 -1.1(5) . . . . ?
C77 C78 C79 C80 173.1(3) . . . . ?
C77 C76 C75 C74 -0.7(6) . . . . ?
C45 C65 C66 C67 174.0(3) . . . . ?
C83 C82 C65 C45 -174.5(3) . . . . ?
C83 C82 C65 C66 7.1(4) . . . . ?
C83 C78 C79 C80 -4.5(5) . . . . ?
C2 C1 C10 C5 -0.3(5) . . . . ?
C2 C1 C10 C9 179.1(3) . . . . ?
C2 C1 C11 C12 89.4(4) . . . . ?
C2 C1 C11 C20 -91.9(4) . . . . ?
C10 C1 C2 O3 -179.9(3) . . . . ?
C10 C1 C2 C3 2.8(5) . . . . ?
C10 C1 C11 C12 -92.2(4) . . . . ?
C10 C1 C11 C20 86.5(4) . . . . ?
C12 C11 C20 C15 -1.8(5) . . . . ?
C12 C11 C20 C19 175.5(3) . . . . ?
C65 C82 C83 C78 -178.6(3) . . . . ?
C65 C82 C83 C68 0.1(4) . . . . ?
C65 C45 C44 O1 -4.2(5) . . . . ?
C65 C45 C44 C43 178.6(3) . . . . ?
C80 C81 C82 C83 -3.2(5) . . . . ?
C80 C81 C82 C65 173.8(3) . . . . ?
C11 C1 C2 O3 -1.5(5) . . . . ?
C11 C1 C2 C3 -178.9(3) . . . . ?
C11 C1 C10 C5 -178.7(3) . . . . ?
C11 C1 C10 C9 0.7(5) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C11 C20 C19 C18 -178.2(3) . . . . ?
C54 C53 C43 C52 -89.7(4) . . . . ?
C54 C53 C43 C44 93.5(4) . . . . ?
C54 C53 C62 C57 0.6(5) . . . . ?
C54 C53 C62 C61 -179.6(3) . . . . ?
C54 C55 C56 C57 0.2(6) . . . . ?
C27 C42 C35 C36 1.0(5) . . . . ?
C27 C42 C35 C34 -178.1(3) . . . . ?
C27 C42 C31 C32 178.9(4) . . . . ?
C27 C42 C31 C30 -0.2(5) . . . . ?
C27 C26 C25 C24 178.6(3) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C51 C52 C47 C46 -178.4(3) . . . . ?
C51 C52 C47 C48 -0.6(5) . . . . ?
C51 C52 C43 C53 -0.4(5) . . . . ?
C51 C52 C43 C44 176.4(3) . . . . ?
C39 C40 C41 C36 3.8(4) . . . . ?
C39 C40 C41 C26 -174.9(3) . . . . ?
C15 C20 C19 C18 -0.9(5) . . . . ?
C15 C14 C13 C12 -0.8(5) . . . . ?
C53 C54 C55 C56 0.6(5) . . . . ?
C53 C43 C44 O1 1.9(4) . . . . ?
C53 C43 C44 C45 179.2(3) . . . . ?
C53 C62 C57 C58 -179.3(3) . . . . ?
C53 C62 C57 C56 0.2(5) . . . . ?
C53 C62 C61 C60 179.0(4) . . . . ?
C84 C69 C68 C67 -178.2(3) . . . . ?
C84 C69 C68 C83 1.9(5) . . . . ?
C84 C69 C70 C71 -0.3(6) . . . . ?
C84 C77 C78 C83 -3.2(5) . . . . ?
C84 C77 C78 C79 179.1(3) . . . . ?
C84 C77 C76 C75 0.4(5) . . . . ?
C84 C73 C72 C71 -0.9(6) . . . . ?
C84 C73 C74 C75 0.8(6) . . . . ?
C66 C67 C68 C69 -173.3(3) . . . . ?
C66 C67 C68 C83 6.7(5) . . . . ?
C35 C36 C41 C40 179.2(3) . . . . ?
C35 C36 C41 C26 -2.1(5) . . . . ?
C35 C36 C37 C38 177.6(3) . . . . ?
C35 C42 C27 C26 -1.2(5) . . . . ?
C35 C42 C27 C28 177.7(3) . . . . ?
C35 C42 C31 C32 0.7(5) . . . . ?
C35 C42 C31 C30 -178.4(4) . . . . ?
C78 C77 C84 C69 -3.1(5) . . . . ?
C78 C77 C84 C73 177.1(3) . . . . ?
C78 C77 C76 C75 -176.2(3) . . . . ?
C78 C83 C68 C69 -8.3(5) . . . . ?
C78 C83 C68 C67 171.8(3) . . . . ?
C3 C23 C40 C41 178.4(3) . . . . ?
C3 C23 C40 C39 -5.3(5) . . . . ?
C3 C23 C24 C25 -179.0(3) . . . . ?
C3 C4 C5 C10 0.4(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C68 C69 C84 C77 3.8(5) . . . . ?
C68 C69 C84 C73 -176.4(3) . . . . ?
C68 C69 C70 C71 177.3(4) . . . . ?
C68 C67 C66 C65 0.7(5) . . . . ?
C68 C83 C78 C77 9.0(5) . . . . ?
C68 C83 C78 C79 -173.3(3) . . . . ?
C20 C15 C14 C13 2.1(5) . . . . ?
C20 C15 C16 C17 -0.8(5) . . . . ?
C7 C6 C5 C10 -0.5(5) . . . . ?
C7 C6 C5 C4 -179.8(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C43 C52 C47 C46 0.1(5) . . . . ?
C43 C52 C47 C48 177.9(3) . . . . ?
C43 C52 C51 C50 -178.4(3) . . . . ?
C43 C53 C62 C57 -178.8(3) . . . . ?
C43 C53 C62 C61 1.1(5) . . . . ?
C62 C53 C43 C52 89.7(4) . . . . ?
C62 C53 C43 C44 -87.2(4) . . . . ?
C62 C57 C58 C59 0.2(6) . . . . ?
C62 C57 C56 C55 -0.5(5) . . . . ?
C62 C61 C60 C59 0.6(6) . . . . ?
C5 C10 C9 C8 0.5(5) . . . . ?
C5 C4 C3 C23 -179.7(3) . . . . ?
C5 C4 C3 C2 1.9(5) . . . . ?
C5 C6 C7 C8 0.4(6) . . . . ?
C63 O1 C44 C45 77.5(4) . . . . ?
C63 O1 C44 C43 -105.2(3) . . . . ?
C25 C26 C27 C42 178.8(3) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C44 C45 C65 C82 55.8(4) . . . . ?
C44 C45 C65 C66 -125.8(3) . . . . ?
C57 C62 C61 C60 -1.2(5) . . . . ?
C57 C58 C59 C60 -0.7(7) . . . . ?
C28 C29 C30 C31 -0.9(7) . . . . ?
C29 C30 C31 C42 0.9(6) . . . . ?
C29 C30 C31 C32 -178.2(4) . . . . ?
C76 C77 C84 C69 -179.7(3) . . . . ?
C76 C77 C84 C73 0.5(5) . . . . ?
C76 C77 C78 C83 173.3(3) . . . . ?
C76 C77 C78 C79 -4.4(5) . . . . ?
C76 C75 C74 C73 0.1(7) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C32 C31 C42 -0.9(6) . . . . ?
C33 C32 C31 C30 178.3(4) . . . . ?
C48 C47 C46 C45 -176.1(3) . . . . ?
C48 C49 C50 C51 -1.0(6) . . . . ?
C9 C10 C5 C4 179.3(3) . . . . ?
C9 C10 C5 C6 0.1(5) . . . . ?
C9 C8 C7 C6 0.1(6) . . . . ?
C37 C36 C41 C40 -2.0(5) . . . . ?
C37 C36 C41 C26 176.7(3) . . . . ?
C37 C36 C35 C42 -178.2(3) . . . . ?
C37 C36 C35 C34 0.9(5) . . . . ?
C21 O3 C2 C1 106.4(3) . . . . ?
C21 O3 C2 C3 -76.2(4) . . . . ?
C14 C15 C20 C11 -0.7(5) . . . . ?
C14 C15 C20 C19 -178.1(3) . . . . ?
C14 C15 C16 C17 178.3(4) . . . . ?
C70 C69 C84 C77 -178.5(3) . . . . ?
C70 C69 C84 C73 1.2(5) . . . . ?
C70 C69 C68 C67 4.2(5) . . . . ?
C70 C69 C68 C83 -175.7(3) . . . . ?
C70 C71 C72 C73 1.9(7) . . . . ?
C18 C17 C16 C15 0.5(6) . . . . ?
C31 C42 C27 C26 -179.3(3) . . . . ?
C31 C42 C27 C28 -0.4(5) . . . . ?
C31 C42 C35 C36 179.2(3) . . . . ?
C31 C42 C35 C34 0.1(5) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C13 C12 C11 C1 -178.1(3) . . . . ?
C13 C12 C11 C20 3.2(5) . . . . ?
C16 C15 C20 C11 178.4(3) . . . . ?
C16 C15 C20 C19 1.0(5) . . . . ?
C16 C15 C14 C13 -177.0(3) . . . . ?
C58 C57 C56 C55 179.0(4) . . . . ?
C58 C59 C60 C61 0.4(7) . . . . ?
C72 C73 C74 C75 -179.4(4) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C64 O2 C54 C53 -171.0(3) . . . . ?
C64 O2 C54 C55 9.9(5) . . . . ?
C61 C62 C57 C58 0.8(5) . . . . ?
C61 C62 C57 C56 -179.7(3) . . . . ?
C55 C54 C53 C43 178.4(3) . . . . ?
C55 C54 C53 C62 -1.0(5) . . . . ?
C56 C57 C58 C59 -179.4(4) . . . . ?
C22 O4 C12 C11 161.6(3) . . . . ?
C22 O4 C12 C13 -18.9(5) . . . . ?
C74 C73 C72 C71 179.3(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C85 C86 C87 C88 -179.0(7) . . . . ?
C85 C86 C91 C90 179.0(6) . . . . ?
C92 C93 C94 C95 177(2) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C97 C96 C95 C94 0.0 . . . . ?
C97 C98 C93 C92 -177.8(13) . . . . ?
C97 C98 C93 C94 0.0 . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/Toluene'
_exptl_crystal_preparation       Luminescent,Luminescent,Luminescent
