# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ov_tpe-m2eg
_database_code_depnum_ccdc_archive 'CCDC 1998198'
loop_
_audit_author_name
_audit_author_address
'Kenta Kokado'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 O3'
_chemical_formula_weight         434.51

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.49730(10)
_cell_length_b                   8.90620(10)
_cell_length_c                   19.1393(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6610(10)
_cell_angle_gamma                90.00
_cell_volume                     2300.58(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16678
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         77.35
_reflns_number_total             4690
_reflns_number_gt                4350
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+0.8732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4690
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82212(9) 0.53020(15) 0.27066(7) 0.0296(3) Uani 1 1 d . . .
C2 C 0.77524(10) 0.40516(15) 0.29244(7) 0.0293(3) Uani 1 1 d . . .
C3 C 0.81697(10) 0.58518(15) 0.19692(7) 0.0298(3) Uani 1 1 d . . .
C4 C 0.72741(10) 0.58572(15) 0.15932(7) 0.0318(3) Uani 1 1 d . . .
H1 H 0.6702 0.5491 0.1799 0.038 Uiso 1 1 calc R . .
C5 C 0.72334(11) 0.64060(16) 0.09138(7) 0.0344(3) Uani 1 1 d . . .
C6 C 0.80812(12) 0.69273(17) 0.05911(7) 0.0369(3) Uani 1 1 d . . .
H2 H 0.8055 0.7273 0.0133 0.044 Uiso 1 1 calc R . .
C7 C 0.89676(11) 0.69238(18) 0.09626(8) 0.0387(3) Uani 1 1 d . . .
H3 H 0.9541 0.7263 0.0749 0.046 Uiso 1 1 calc R . .
C8 C 0.90129(11) 0.64226(17) 0.16465(7) 0.0359(3) Uani 1 1 d . . .
H4 H 0.9610 0.6466 0.1893 0.043 Uiso 1 1 calc R . .
C9 C 0.88457(9) 0.62039(15) 0.32009(7) 0.0301(3) Uani 1 1 d . . .
C10 C 0.87632(10) 0.77567(17) 0.32444(8) 0.0358(3) Uani 1 1 d . . .
H5 H 0.8318 0.8262 0.2954 0.043 Uiso 1 1 calc R . .
C11 C 0.93407(12) 0.85586(19) 0.37191(9) 0.0442(4) Uani 1 1 d . . .
H6 H 0.9271 0.9595 0.3749 0.053 Uiso 1 1 calc R . .
C12 C 1.00183(12) 0.7833(2) 0.41475(8) 0.0455(4) Uani 1 1 d . . .
H7 H 1.0401 0.8377 0.4466 0.055 Uiso 1 1 calc R . .
C13 C 1.01229(12) 0.6301(2) 0.40997(9) 0.0465(4) Uani 1 1 d . . .
H8 H 1.0581 0.5807 0.4384 0.056 Uiso 1 1 calc R . .
C14 C 0.95461(11) 0.54926(18) 0.36280(8) 0.0406(3) Uani 1 1 d . . .
H9 H 0.9628 0.4458 0.3596 0.049 Uiso 1 1 calc R . .
C15 C 0.72950(11) 0.29094(15) 0.24461(7) 0.0327(3) Uani 1 1 d . . .
C16 C 0.62667(12) 0.28365(17) 0.23721(8) 0.0380(3) Uani 1 1 d . . .
H10 H 0.5869 0.3536 0.2596 0.046 Uiso 1 1 calc R . .
C17 C 0.58393(14) 0.17192(19) 0.19647(8) 0.0474(4) Uani 1 1 d . . .
C18 C 0.64327(18) 0.0639(2) 0.16642(9) 0.0567(5) Uani 1 1 d . . .
H11 H 0.6145 -0.0130 0.1404 0.068 Uiso 1 1 calc R . .
C19 C 0.74467(19) 0.0692(2) 0.17470(9) 0.0581(5) Uani 1 1 d . . .
H12 H 0.7838 -0.0049 0.1547 0.070 Uiso 1 1 calc R . .
C20 C 0.78912(14) 0.18508(18) 0.21288(8) 0.0451(4) Uani 1 1 d . . .
H13 H 0.8577 0.1911 0.2169 0.054 Uiso 1 1 calc R . .
C21 C 0.76614(10) 0.36264(15) 0.36779(7) 0.0307(3) Uani 1 1 d . . .
C22 C 0.72408(12) 0.45923(18) 0.41587(8) 0.0417(3) Uani 1 1 d . . .
H14 H 0.7041 0.5547 0.4019 0.050 Uiso 1 1 calc R . .
C23 C 0.71166(15) 0.4144(2) 0.48469(8) 0.0505(4) Uani 1 1 d . . .
H15 H 0.6831 0.4800 0.5164 0.061 Uiso 1 1 calc R . .
C24 C 0.74117(14) 0.2737(2) 0.50650(8) 0.0474(4) Uani 1 1 d . . .
H16 H 0.7325 0.2442 0.5526 0.057 Uiso 1 1 calc R . .
C25 C 0.78376(13) 0.17683(18) 0.45923(8) 0.0434(4) Uani 1 1 d . . .
H17 H 0.8047 0.0821 0.4736 0.052 Uiso 1 1 calc R . .
C26 C 0.79528(11) 0.22069(17) 0.39049(8) 0.0369(3) Uani 1 1 d . . .
H18 H 0.8230 0.1541 0.3588 0.044 Uiso 1 1 calc R . .
O1 O 0.63650(8) 0.64305(14) 0.05285(5) 0.0466(3) Uani 1 1 d . . .
C27 C 0.55073(13) 0.7021(2) 0.08634(10) 0.0484(4) Uani 1 1 d . . .
H19 H 0.5296 0.7920 0.0618 0.058 Uiso 1 1 calc R . .
H20 H 0.5686 0.7309 0.1337 0.058 Uiso 1 1 calc R . .
C28 C 0.46610(12) 0.5952(2) 0.08884(9) 0.0482(4) Uani 1 1 d . . .
H21 H 0.4064 0.6485 0.1019 0.058 Uiso 1 1 calc R . .
H22 H 0.4552 0.5517 0.0429 0.058 Uiso 1 1 calc R . .
O2 O 0.48593(8) 0.47931(15) 0.13809(6) 0.0497(3) Uani 1 1 d . . .
C29 C 0.40155(14) 0.3860(3) 0.14492(11) 0.0651(6) Uani 1 1 d . . .
H23 H 0.3890 0.3340 0.1012 0.078 Uiso 1 1 calc R . .
H24 H 0.3441 0.4474 0.1551 0.078 Uiso 1 1 calc R . .
C30 C 0.41640(14) 0.2746(3) 0.20157(10) 0.0627(6) Uani 1 1 d . . .
H25 H 0.4417 0.3259 0.2428 0.075 Uiso 1 1 calc R . .
H26 H 0.3528 0.2312 0.2133 0.075 Uiso 1 1 calc R . .
O3 O 0.48325(12) 0.15627(17) 0.18383(7) 0.0677(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3492(19) . ?
C1 C9 1.4941(18) . ?
C1 C3 1.4947(18) . ?
C2 C15 1.4969(18) . ?
C2 C21 1.4975(18) . ?
C3 C8 1.3970(19) . ?
C3 C4 1.3997(18) . ?
C4 C5 1.3896(19) . ?
C5 O1 1.3778(17) . ?
C5 C6 1.387(2) . ?
C6 C7 1.385(2) . ?
C7 C8 1.384(2) . ?
C9 C10 1.390(2) . ?
C9 C14 1.3947(19) . ?
C10 C11 1.388(2) . ?
C11 C12 1.382(2) . ?
C12 C13 1.374(3) . ?
C13 C14 1.387(2) . ?
C15 C20 1.384(2) . ?
C15 C16 1.395(2) . ?
C16 C17 1.386(2) . ?
C17 C18 1.381(3) . ?
C17 O3 1.385(2) . ?
C18 C19 1.377(3) . ?
C19 C20 1.396(3) . ?
C21 C22 1.386(2) . ?
C21 C26 1.392(2) . ?
C22 C23 1.388(2) . ?
C23 C24 1.378(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.383(2) . ?
O1 C27 1.430(2) . ?
C27 C28 1.488(2) . ?
C28 O2 1.421(2) . ?
O2 C29 1.417(2) . ?
C29 C30 1.481(3) . ?
C30 O3 1.431(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C9 120.75(12) . . ?
C2 C1 C3 123.04(12) . . ?
C9 C1 C3 116.21(11) . . ?
C1 C2 C15 124.30(12) . . ?
C1 C2 C21 123.38(12) . . ?
C15 C2 C21 112.29(11) . . ?
C8 C3 C4 118.34(12) . . ?
C8 C3 C1 120.49(12) . . ?
C4 C3 C1 121.14(12) . . ?
C5 C4 C3 120.45(13) . . ?
O1 C5 C6 117.23(13) . . ?
O1 C5 C4 122.04(13) . . ?
C6 C5 C4 120.71(13) . . ?
C7 C6 C5 118.89(13) . . ?
C8 C7 C6 121.00(13) . . ?
C7 C8 C3 120.55(13) . . ?
C10 C9 C14 118.10(13) . . ?
C10 C9 C1 121.86(12) . . ?
C14 C9 C1 120.04(13) . . ?
C11 C10 C9 120.42(14) . . ?
C12 C11 C10 120.70(15) . . ?
C13 C12 C11 119.51(15) . . ?
C12 C13 C14 120.09(15) . . ?
C13 C14 C9 121.14(15) . . ?
C20 C15 C16 120.42(14) . . ?
C20 C15 C2 119.56(14) . . ?
C16 C15 C2 119.77(12) . . ?
C17 C16 C15 119.85(15) . . ?
C18 C17 O3 115.46(15) . . ?
C18 C17 C16 119.65(17) . . ?
O3 C17 C16 124.88(18) . . ?
C19 C18 C17 120.58(15) . . ?
C18 C19 C20 120.40(17) . . ?
C15 C20 C19 118.99(18) . . ?
C22 C21 C26 118.22(13) . . ?
C22 C21 C2 121.42(12) . . ?
C26 C21 C2 120.28(13) . . ?
C21 C22 C23 120.41(15) . . ?
C24 C23 C22 120.74(16) . . ?
C23 C24 C25 119.40(14) . . ?
C24 C25 C26 119.95(15) . . ?
C25 C26 C21 121.27(14) . . ?
C5 O1 C27 117.01(12) . . ?
O1 C27 C28 113.89(14) . . ?
O2 C28 C27 110.31(13) . . ?
C29 O2 C28 109.99(14) . . ?
O2 C29 C30 110.99(15) . . ?
O3 C30 C29 113.58(17) . . ?
C17 O3 C30 120.32(14) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        77.35
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_tpe-p3eg_2
_database_code_depnum_ccdc_archive 'CCDC 1998201'
loop_
_audit_author_name
_audit_author_address
'Kenta Kokado'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H55 O8'
_chemical_formula_weight         964.09

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9830(3)
_cell_length_b                   13.9930(3)
_cell_length_c                   14.3868(3)
_cell_angle_alpha                74.347(2)
_cell_angle_beta                 74.441(2)
_cell_angle_gamma                71.502(2)
_cell_volume                     2518.61(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             1018
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17302
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_max         77.423
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measured_fraction_theta_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_point_group_measured_fraction_full 0.867
_reflns_number_total             8662
_reflns_number_gt                7706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1203P)²+1.7644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8662
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0683
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.2016
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O36 O 0.43593(13) 0.63300(13) 0.50056(14) 0.0445(4) Uani 1 1 d . . . . .
O72 O 1.28543(15) 0.21094(14) 0.87526(14) 0.0502(5) Uani 1 1 d . . . . .
O27 O 0.33506(15) 1.13889(14) 0.21706(14) 0.0508(5) Uani 1 1 d . . . . .
O63 O 1.03873(14) 0.62486(13) 0.76044(15) 0.0504(5) Uani 1 1 d . . . . .
O73 O 1.11200(14) 0.13422(15) 1.02315(16) 0.0558(5) Uani 1 1 d . . . . .
O66 O 1.20744(15) 0.43427(14) 0.79823(15) 0.0549(5) Uani 1 1 d . . . . .
O30 O 0.48081(16) 1.04569(16) 0.3471(2) 0.0722(7) Uani 1 1 d . . . . .
O33 O 0.57079(18) 0.76635(16) 0.41364(17) 0.0640(6) Uani 1 1 d . . . . .
C9 C 0.10634(17) 0.98280(16) 0.31684(15) 0.0316(5) Uani 1 1 d . . . . .
C6 C 0.18530(17) 0.81350(16) 0.48201(16) 0.0320(5) Uani 1 1 d . . . . .
H6 H 0.145960 0.874205 0.502710 0.038 Uiso 1 1 calc R U . . .
C1 C 0.14661(17) 0.77060(16) 0.42771(15) 0.0310(5) Uani 1 1 d . . . . .
C10 C 0.19922(18) 0.94585(17) 0.25623(16) 0.0350(5) Uani 1 1 d . . . . .
H10 H 0.211477 0.884082 0.236818 0.042 Uiso 1 1 calc R U . . .
C8 C 0.02490(17) 0.92550(16) 0.35125(15) 0.0316(5) Uani 1 1 d . . . . .
C11 C 0.27378(19) 0.99912(18) 0.22423(17) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.335250 0.973435 0.183030 0.044 Uiso 1 1 calc R U . . .
C45 C 0.80307(18) 0.48007(16) 0.82456(15) 0.0323(5) Uani 1 1 d . . . . .
C43 C 0.72960(18) 0.33169(17) 0.90577(16) 0.0328(5) Uani 1 1 d . . . . .
C42 C 0.86368(18) 0.31532(17) 1.00148(16) 0.0355(5) Uani 1 1 d . . . . .
H42 H 0.824093 0.375693 1.022679 0.043 Uiso 1 1 calc R U . . .
C50 C 0.90120(18) 0.43426(17) 0.77600(16) 0.0352(5) Uani 1 1 d . . . . .
H50 H 0.912654 0.371972 0.757871 0.042 Uiso 1 1 calc R U . . .
C26 C -0.16945(18) 0.98089(16) 0.39636(16) 0.0341(5) Uani 1 1 d . . . . .
H26 H -0.167256 0.942455 0.459890 0.041 Uiso 1 1 calc R U . . .
C37 C 0.82714(18) 0.27562(16) 0.94271(16) 0.0335(5) Uani 1 1 d . . . . .
C44 C 0.71712(18) 0.42904(16) 0.85214(15) 0.0325(5) Uani 1 1 d . . . . .
C15 C -0.02848(17) 0.76119(15) 0.41740(16) 0.0314(5) Uani 1 1 d . . . . .
C7 C 0.04575(17) 0.82453(16) 0.39649(15) 0.0309(5) Uani 1 1 d . . . . .
C46 C 0.78797(19) 0.57436(17) 0.84900(17) 0.0362(5) Uani 1 1 d . . . . .
H46 H 0.723103 0.607313 0.880212 0.043 Uiso 1 1 calc R U . . .
C49 C 0.98178(19) 0.47902(18) 0.75414(17) 0.0380(5) Uani 1 1 d . . . . .
H49 H 1.046610 0.446573 0.722414 0.046 Uiso 1 1 calc R U . . .
C57 C 0.62122(18) 0.49376(16) 0.81713(16) 0.0322(5) Uani 1 1 d . . . . .
C58 C 0.6281(2) 0.55728(16) 0.72322(17) 0.0373(5) Uani 1 1 d . . . . .
H58 H 0.692523 0.557921 0.683524 0.045 Uiso 1 1 calc R U . . .
C21 C -0.07770(18) 0.98580(16) 0.32863(16) 0.0325(5) Uani 1 1 d . . . . .
C20 C -0.08311(18) 0.76515(17) 0.34750(17) 0.0356(5) Uani 1 1 d . . . . .
H20 H -0.070206 0.805077 0.284709 0.043 Uiso 1 1 calc R U . . .
C12 C 0.25750(19) 1.09046(18) 0.25313(17) 0.0377(5) Uani 1 1 d . . . . .
C5 C 0.28146(18) 0.76682(17) 0.50541(16) 0.0346(5) Uani 1 1 d . . . . .
H5 H 0.306247 0.796358 0.541562 0.041 Uiso 1 1 calc R U . . .
C47 C 0.8686(2) 0.61971(17) 0.82734(18) 0.0392(5) Uani 1 1 d . . . . .
H47 H 0.857513 0.682226 0.844854 0.047 Uiso 1 1 calc R U . . .
C41 C 0.95787(19) 0.26630(19) 1.02871(18) 0.0405(5) Uani 1 1 d . . . . .
H41 H 0.980876 0.293114 1.068574 0.049 Uiso 1 1 calc R U . . .
C51 C 0.65265(17) 0.27071(16) 0.93181(16) 0.0334(5) Uani 1 1 d . . . . .
C25 C -0.26356(19) 1.03251(18) 0.37009(19) 0.0398(5) Uani 1 1 d . . . . .
H25 H -0.323942 1.028004 0.415977 0.048 Uiso 1 1 calc R U . . .
C48 C 0.96563(19) 0.57212(17) 0.77961(17) 0.0373(5) Uani 1 1 d . . . . .
C2 C 0.20508(19) 0.67688(17) 0.40286(17) 0.0368(5) Uani 1 1 d . . . . .
H2 H 0.178693 0.644676 0.370591 0.044 Uiso 1 1 calc R U . . .
C62 C 0.52329(19) 0.49664(18) 0.87538(19) 0.0408(5) Uani 1 1 d . . . . .
H62 H 0.516493 0.454938 0.937917 0.049 Uiso 1 1 calc R U . . .
C14 C 0.08987(19) 1.07612(17) 0.34349(17) 0.0373(5) Uani 1 1 d . . . . .
H14 H 0.027227 1.103299 0.382328 0.045 Uiso 1 1 calc R U . . .
C40 C 1.01776(18) 0.17685(18) 0.99615(18) 0.0404(5) Uani 1 1 d . . . . .
C38 C 0.88563(19) 0.18284(17) 0.91656(17) 0.0382(5) Uani 1 1 d . . . . .
H38 H 0.860326 0.152751 0.881352 0.046 Uiso 1 1 calc R U . . .
C4 C 0.34077(18) 0.67665(16) 0.47537(17) 0.0348(5) Uani 1 1 d . . . . .
C22 C -0.0841(2) 1.04857(18) 0.23591(18) 0.0416(6) Uani 1 1 d . . . . .
H22 H -0.024034 1.056626 0.191026 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1647(2) 1.12932(17) 0.31343(19) 0.0414(6) Uani 1 1 d . . . . .
H13 H 0.153086 1.190647 0.333413 0.050 Uiso 1 1 calc R U . . .
C56 C 0.60428(19) 0.26072(17) 0.86317(17) 0.0377(5) Uani 1 1 d . . . . .
H56 H 0.619786 0.292928 0.797511 0.045 Uiso 1 1 calc R U . . .
C16 C -0.04570(19) 0.69588(18) 0.50860(17) 0.0387(5) Uani 1 1 d . . . . .
H16 H -0.007711 0.689144 0.555166 0.046 Uiso 1 1 calc R U . . .
C39 C 0.98083(19) 0.13389(18) 0.94160(18) 0.0405(5) Uani 1 1 d . . . . .
H39 H 1.019671 0.072561 0.921881 0.049 Uiso 1 1 calc R U . . .
C3 C 0.30194(19) 0.63043(17) 0.42520(18) 0.0389(5) Uani 1 1 d . . . . .
H3 H 0.340656 0.568521 0.406599 0.047 Uiso 1 1 calc R U . . .
C59 C 0.5403(2) 0.61943(18) 0.6882(2) 0.0465(6) Uani 1 1 d . . . . .
H59 H 0.546227 0.659470 0.624821 0.056 Uiso 1 1 calc R U . . .
C19 C -0.1563(2) 0.71041(19) 0.37043(19) 0.0428(6) Uani 1 1 d . . . . .
H19 H -0.193310 0.715275 0.323703 0.051 Uiso 1 1 calc R U . . .
C52 C 0.6295(2) 0.21895(18) 1.02964(18) 0.0408(5) Uani 1 1 d . . . . .
H52 H 0.662131 0.223521 1.076109 0.049 Uiso 1 1 calc R U . . .
C23 C -0.1784(2) 1.0991(2) 0.2096(2) 0.0497(7) Uani 1 1 d . . . . .
H23 H -0.181013 1.138973 0.146602 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3542(2) 1.19151(19) 0.2802(2) 0.0459(6) Uani 1 1 d . . . . .
H28A H 0.291800 1.243183 0.299673 0.055 Uiso 1 1 calc R U . . .
H28B H 0.406711 1.226702 0.243576 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5219(2) 0.61750(19) 0.4199(2) 0.0488(6) Uani 1 1 d . . . . .
H35A H 0.508874 0.580052 0.378933 0.059 Uiso 1 1 calc R U . . .
H35B H 0.582879 0.575774 0.445651 0.059 Uiso 1 1 calc R U . . .
C24 C -0.2688(2) 1.09079(19) 0.2763(2) 0.0459(6) Uani 1 1 d . . . . .
H24 H -0.332189 1.123898 0.258264 0.055 Uiso 1 1 calc R U . . .
C64 C 1.1353(2) 0.5935(2) 0.6962(2) 0.0496(6) Uani 1 1 d . . . . .
H64A H 1.153671 0.653861 0.652451 0.059 Uiso 1 1 calc R U . . .
H64B H 1.128588 0.551135 0.656147 0.059 Uiso 1 1 calc R U . . .
C61 C 0.4360(2) 0.5607(2) 0.8415(2) 0.0516(7) Uani 1 1 d . . . . .
H61 H 0.371472 0.562853 0.881927 0.062 Uiso 1 1 calc R U . . .
C55 C 0.5332(2) 0.2029(2) 0.8925(2) 0.0470(6) Uani 1 1 d . . . . .
H55 H 0.500714 0.197160 0.846457 0.056 Uiso 1 1 calc R U . . .
C17 C -0.1183(2) 0.6408(2) 0.5312(2) 0.0494(6) Uani 1 1 d . . . . .
H17 H -0.129556 0.598367 0.592895 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3884(2) 1.1212(2) 0.3705(2) 0.0540(7) Uani 1 1 d . . . . .
H29 H 0.353135 1.126533 0.434451 0.065 Uiso 1 1 calc R U . . .
C53 C 0.5585(2) 0.1610(2) 1.0581(2) 0.0503(6) Uani 1 1 d . . . . .
H53 H 0.543764 0.127180 1.123260 0.060 Uiso 1 1 calc R U . . .
C67 C 1.2610(2) 0.3879(2) 0.8765(2) 0.0523(7) Uani 1 1 d . . . . .
H67A H 1.242357 0.434129 0.921819 0.063 Uiso 1 1 calc R U . . .
H67B H 1.334502 0.374770 0.850755 0.063 Uiso 1 1 calc R U . . .
C60 C 0.4444(2) 0.62154(19) 0.7476(2) 0.0535(7) Uani 1 1 d . . . . .
H60 H 0.385632 0.663658 0.724698 0.064 Uiso 1 1 calc R U . . .
C18 C -0.1741(2) 0.6489(2) 0.4622(2) 0.0504(6) Uani 1 1 d . . . . .
H18 H -0.223737 0.612789 0.477718 0.060 Uiso 1 1 calc R U . . .
C65 C 1.2195(2) 0.5339(2) 0.7524(2) 0.0507(7) Uani 1 1 d . . . . .
H65A H 1.285796 0.528497 0.707747 0.061 Uiso 1 1 calc R U . . .
H65B H 1.217514 0.569981 0.802029 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5102(2) 0.1537(2) 0.9901(2) 0.0535(7) Uani 1 1 d . . . . .
H54 H 0.461838 0.115630 1.009325 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5416(3) 0.7148(2) 0.3591(2) 0.0587(7) Uani 1 1 d . . . . .
H34 H 0.535506 0.738820 0.293540 0.070 Uiso 1 1 calc R U . . .
C68 C 1.2352(3) 0.2895(2) 0.9297(2) 0.0633(8) Uani 1 1 d . . . . .
H68A H 1.255456 0.268656 0.993113 0.076 Uiso 1 1 calc R U . . .
H68B H 1.161317 0.299771 0.941389 0.076 Uiso 1 1 calc R U . . .
C70 C 1.1936(2) 0.0777(2) 0.9581(3) 0.0691(10) Uani 1 1 d . . . . .
H70 H 1.197261 0.005829 0.961303 0.083 Uiso 1 1 calc R U . . .
C32 C 0.5748(3) 0.8678(2) 0.3632(3) 0.0645(8) Uani 1 1 d . . . . .
H32A H 0.588658 0.871315 0.292722 0.077 Uiso 1 1 calc R U . . .
H32B H 0.630857 0.883937 0.378129 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4788(3) 0.9436(2) 0.3909(3) 0.0690(9) Uani 1 1 d . . . . .
H31A H 0.423703 0.928995 0.372644 0.083 Uiso 1 1 calc R U . . .
H31B H 0.463074 0.936444 0.461942 0.083 Uiso 1 1 calc R U . . .
C71 C 1.2916(3) 0.1094(3) 0.9342(4) 0.0902(13) Uani 1 1 d . . . . .
C69 C 1.2244(8) 0.1335(8) 0.8739(6) 0.186(3) Uani 1 1 d . . . . .


_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
O36 C4 1.378(3) . ?
O36 C35 1.436(4) . ?
O72 C68 1.413(4) . ?
O72 C71 1.434(4) . ?
O72 C69 1.584(11) . ?
O27 C12 1.371(3) . ?
O27 C28 1.433(3) . ?
O63 C48 1.372(3) . ?
O63 C64 1.429(4) . ?
O73 C40 1.376(3) . ?
O73 C70 1.434(4) . ?
O66 C65 1.414(3) . ?
O66 C67 1.414(3) . ?
O30 C31 1.403(4) . ?
O30 C29 1.411(4) . ?
O33 C34 1.402(4) . ?
O33 C32 1.420(3) . ?
C9 C10 1.387(3) . ?
C9 C14 1.392(3) . ?
C9 C8 1.499(3) . ?
C6 C5 1.384(3) . ?
C6 C1 1.396(3) . ?
C6 H6 0.9300 . ?
C1 C2 1.390(3) . ?
C1 C7 1.497(3) . ?
C10 C11 1.380(3) . ?
C10 H10 0.9300 . ?
C8 C7 1.360(3) . ?
C8 C21 1.487(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C45 C46 1.394(3) . ?
C45 C50 1.397(3) . ?
C45 C44 1.499(3) . ?
C43 C44 1.355(3) . ?
C43 C51 1.490(3) . ?
C43 C37 1.498(3) . ?
C42 C41 1.385(3) . ?
C42 C37 1.396(3) . ?
C42 H42 0.9300 . ?
C50 C49 1.383(3) . ?
C50 H50 0.9300 . ?
C26 C25 1.383(3) . ?
C26 C21 1.396(3) . ?
C26 H26 0.9300 . ?
C37 C38 1.386(3) . ?
C44 C57 1.489(3) . ?
C15 C16 1.392(3) . ?
C15 C20 1.397(3) . ?
C15 C7 1.492(3) . ?
C46 C47 1.389(3) . ?
C46 H46 0.9300 . ?
C49 C48 1.382(3) . ?
C49 H49 0.9300 . ?
C57 C62 1.395(4) . ?
C57 C58 1.400(3) . ?
C58 C59 1.391(3) . ?
C58 H58 0.9300 . ?
C21 C22 1.393(3) . ?
C20 C19 1.386(3) . ?
C20 H20 0.9300 . ?
C12 C13 1.391(4) . ?
C5 C4 1.380(3) . ?
C5 H5 0.9300 . ?
C47 C48 1.389(4) . ?
C47 H47 0.9300 . ?
C41 C40 1.389(4) . ?
C41 H41 0.9300 . ?
C51 C56 1.395(3) . ?
C51 C52 1.402(3) . ?
C25 C24 1.383(4) . ?
C25 H25 0.9300 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C62 C61 1.385(4) . ?
C62 H62 0.9300 . ?
C14 C13 1.384(3) . ?
C14 H14 0.9300 . ?
C40 C39 1.383(4) . ?
C38 C39 1.384(3) . ?
C38 H38 0.9300 . ?
C4 C3 1.385(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C56 C55 1.386(3) . ?
C56 H56 0.9300 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9300 . ?
C39 H39 0.9300 . ?
C3 H3 0.9300 . ?
C59 C60 1.379(4) . ?
C59 H59 0.9300 . ?
C19 C18 1.376(4) . ?
C19 H19 0.9300 . ?
C52 C53 1.386(3) . ?
C52 H52 0.9300 . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C28 C29 1.494(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C35 C34 1.469(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C24 H24 0.9300 . ?
C64 C65 1.503(3) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C61 C60 1.386(4) . ?
C61 H61 0.9300 . ?
C55 C54 1.388(4) . ?
C55 H55 0.9300 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9300 . ?
C29 H29 0.9300 . ?
C53 C54 1.371(4) . ?
C53 H53 0.9300 . ?
C67 C68 1.486(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C60 H60 0.9300 . ?
C18 H18 0.9300 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C54 H54 0.9300 . ?
C34 H34 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C70 C69 1.299(9) . ?
C70 C71 1.498(5) . ?
C70 H70 0.9800 . ?
C32 C31 1.458(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C71 C69 1.352(9) . ?

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
C4 O36 C35 115.78(19) . . ?
C68 O72 C71 113.3(3) . . ?
C68 O72 C69 118.7(4) . . ?
C71 O72 C69 52.9(3) . . ?
C12 O27 C28 117.9(2) . . ?
C48 O63 C64 120.0(2) . . ?
C40 O73 C70 117.8(3) . . ?
C65 O66 C67 112.6(2) . . ?
C31 O30 C29 115.6(2) . . ?
C34 O33 C32 112.6(2) . . ?
C10 C9 C14 118.0(2) . . ?
C10 C9 C8 121.3(2) . . ?
C14 C9 C8 120.7(2) . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C2 C1 C6 117.92(19) . . ?
C2 C1 C7 121.16(19) . . ?
C6 C1 C7 120.92(19) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C7 C8 C21 123.13(19) . . ?
C7 C8 C9 121.65(19) . . ?
C21 C8 C9 115.18(17) . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C46 C45 C50 117.7(2) . . ?
C46 C45 C44 120.7(2) . . ?
C50 C45 C44 121.6(2) . . ?
C44 C43 C51 125.1(2) . . ?
C44 C43 C37 120.58(19) . . ?
C51 C43 C37 114.30(17) . . ?
C41 C42 C37 121.1(2) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C49 C50 C45 121.8(2) . . ?
C49 C50 H50 119.1 . . ?
C45 C50 H50 119.1 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C38 C37 C42 117.9(2) . . ?
C38 C37 C43 120.1(2) . . ?
C42 C37 C43 121.9(2) . . ?
C43 C44 C57 124.9(2) . . ?
C43 C44 C45 120.29(19) . . ?
C57 C44 C45 114.82(17) . . ?
C16 C15 C20 117.7(2) . . ?
C16 C15 C7 120.39(19) . . ?
C20 C15 C7 121.88(19) . . ?
C8 C7 C15 122.86(19) . . ?
C8 C7 C1 120.90(19) . . ?
C15 C7 C1 116.24(17) . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C49 C50 119.8(2) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C62 C57 C58 117.7(2) . . ?
C62 C57 C44 122.7(2) . . ?
C58 C57 C44 119.6(2) . . ?
C59 C58 C57 121.3(2) . . ?
C59 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
C22 C21 C26 117.9(2) . . ?
C22 C21 C8 119.5(2) . . ?
C26 C21 C8 122.59(18) . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O27 C12 C11 116.5(2) . . ?
O27 C12 C13 124.0(2) . . ?
C11 C12 C13 119.6(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C42 C41 C40 119.6(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C56 C51 C52 118.4(2) . . ?
C56 C51 C43 123.21(19) . . ?
C52 C51 C43 118.4(2) . . ?
C26 C25 C24 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O63 C48 C49 125.2(2) . . ?
O63 C48 C47 115.2(2) . . ?
C49 C48 C47 119.6(2) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C61 C62 C57 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
C13 C14 C9 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O73 C40 C39 123.4(2) . . ?
O73 C40 C41 116.5(2) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C38 C37 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
O36 C4 C5 118.2(2) . . ?
O36 C4 C3 122.0(2) . . ?
C5 C4 C3 119.7(2) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C14 C13 C12 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C55 C56 C51 120.2(2) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C40 C39 C38 119.5(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C60 C59 C58 119.9(2) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C53 C52 C51 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
O27 C28 C29 113.1(2) . . ?
O27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
O27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O36 C35 C34 112.5(2) . . ?
O36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
O36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O63 C64 C65 111.9(2) . . ?
O63 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
O63 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C62 C61 C60 120.4(3) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O30 C29 C28 111.8(3) . . ?
O30 C29 H29 124.1 . . ?
C28 C29 H29 124.1 . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
O66 C67 C68 110.2(3) . . ?
O66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
O66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C59 C60 C61 119.8(2) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O66 C65 C64 110.4(2) . . ?
O66 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
O66 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C53 C54 C55 120.1(2) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
O33 C34 C35 110.7(2) . . ?
O33 C34 H34 124.7 . . ?
C35 C34 H34 124.7 . . ?
O72 C68 C67 111.3(2) . . ?
O72 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
O72 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C69 C70 O73 114.3(5) . . ?
C69 C70 C71 57.3(5) . . ?
O73 C70 C71 113.7(3) . . ?
C69 C70 H70 118.9 . . ?
O73 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
O33 C32 C31 111.8(3) . . ?
O33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
O33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
O30 C31 C32 113.9(3) . . ?
O30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
O30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C69 C71 O72 69.3(5) . . ?
C69 C71 C70 53.9(4) . . ?
O72 C71 C70 113.9(3) . . ?
C70 C69 C71 68.8(5) . . ?
C70 C69 O72 116.7(7) . . ?
C71 C69 O72 57.8(4) . . ?

_refine_diff_density_max         0.998
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_o4tanri
_database_code_depnum_ccdc_archive 'CCDC 1998199'
loop_
_audit_author_name
_audit_author_address
'Kenta Kokado'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 O5'
_chemical_formula_weight         522.61

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6286(3)
_cell_length_b                   10.0918(3)
_cell_length_c                   15.5411(3)
_cell_angle_alpha                78.560(2)
_cell_angle_beta                 82.821(2)
_cell_angle_gamma                67.359(3)
_cell_volume                     1364.09(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14953
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         76.20
_reflns_number_total             5492
_reflns_number_gt                5093
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0848P)²+0.5017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5492
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43933(15) 0.72908(15) 0.75880(9) 0.0252(3) Uani 1 1 d . . .
C2 C 0.58789(15) 0.69999(15) 0.74017(9) 0.0245(3) Uani 1 1 d . . .
C3 C 0.36373(15) 0.74569(17) 0.84874(9) 0.0285(3) Uani 1 1 d . . .
C4 C 0.35422(16) 0.62450(18) 0.90813(9) 0.0312(3) Uani 1 1 d . . .
C5 C 0.27905(18) 0.6427(2) 0.99038(10) 0.0385(4) Uani 1 1 d . . .
H1 H 0.276(2) 0.562(3) 1.0319(15) 0.048(6) Uiso 1 1 d . . .
C6 C 0.20981(19) 0.7810(2) 1.01245(11) 0.0432(4) Uani 1 1 d . . .
H2 H 0.162(2) 0.791(2) 1.0689(15) 0.044(5) Uiso 1 1 d . . .
C7 C 0.21234(19) 0.9011(2) 0.95332(12) 0.0420(4) Uani 1 1 d . . .
H3 H 0.163(3) 0.996(3) 0.9631(15) 0.049(6) Uiso 1 1 d . . .
C8 C 0.28928(17) 0.8835(2) 0.87168(11) 0.0357(4) Uani 1 1 d . . .
H4 H 0.291(2) 0.971(2) 0.8276(13) 0.033(5) Uiso 1 1 d . . .
C9 C 0.68918(15) 0.70670(15) 0.80332(9) 0.0251(3) Uani 1 1 d . . .
C10 C 0.82888(15) 0.59357(15) 0.82186(9) 0.0268(3) Uani 1 1 d . . .
C11 C 0.92623(17) 0.60736(18) 0.87588(11) 0.0335(3) Uani 1 1 d . . .
H5 H 1.022(3) 0.528(2) 0.8873(15) 0.049(6) Uiso 1 1 d . . .
C12 C 0.88633(19) 0.73303(19) 0.91186(11) 0.0373(4) Uani 1 1 d . . .
H6 H 0.956(2) 0.741(2) 0.9475(14) 0.047(6) Uiso 1 1 d . . .
C13 C 0.74993(19) 0.84545(18) 0.89418(11) 0.0354(3) Uani 1 1 d . . .
H7 H 0.722(2) 0.933(2) 0.9206(15) 0.049(6) Uiso 1 1 d . . .
C14 C 0.65338(17) 0.83218(16) 0.84024(10) 0.0301(3) Uani 1 1 d . . .
H8 H 0.558(2) 0.916(2) 0.8250(13) 0.036(5) Uiso 1 1 d . . .
C15 C 0.33212(15) 0.75561(15) 0.69008(9) 0.0253(3) Uani 1 1 d . . .
C16 C 0.22188(16) 0.69438(16) 0.70519(10) 0.0286(3) Uani 1 1 d . . .
H9 H 0.217(2) 0.631(2) 0.7606(14) 0.039(5) Uiso 1 1 d . . .
C17 C 0.11806(18) 0.72469(17) 0.64309(11) 0.0340(3) Uani 1 1 d . . .
H10 H 0.046(3) 0.679(3) 0.6518(15) 0.053(6) Uiso 1 1 d . . .
C18 C 0.12061(18) 0.81888(19) 0.56515(11) 0.0367(4) Uani 1 1 d . . .
H11 H 0.048(2) 0.839(2) 0.5233(14) 0.041(5) Uiso 1 1 d . . .
C19 C 0.22696(18) 0.88251(19) 0.55003(10) 0.0365(4) Uani 1 1 d . . .
H12 H 0.230(2) 0.948(2) 0.4954(15) 0.048(6) Uiso 1 1 d . . .
C20 C 0.33188(17) 0.85169(17) 0.61172(10) 0.0315(3) Uani 1 1 d . . .
H13 H 0.404(2) 0.899(2) 0.6029(13) 0.037(5) Uiso 1 1 d . . .
C21 C 0.65911(15) 0.66563(15) 0.65191(9) 0.0249(3) Uani 1 1 d . . .
C22 C 0.6442(2) 0.55389(18) 0.61821(11) 0.0379(4) Uani 1 1 d . . .
H14 H 0.592(3) 0.497(3) 0.6523(15) 0.051(6) Uiso 1 1 d . . .
C23 C 0.7079(2) 0.5217(2) 0.53649(12) 0.0431(4) Uani 1 1 d . . .
H15 H 0.696(3) 0.444(3) 0.5138(17) 0.062(7) Uiso 1 1 d . . .
C24 C 0.7886(2) 0.5998(2) 0.48661(11) 0.0415(4) Uani 1 1 d . . .
H16 H 0.834(2) 0.578(2) 0.4301(15) 0.046(5) Uiso 1 1 d . . .
C25 C 0.8041(2) 0.7111(3) 0.51886(12) 0.0477(5) Uani 1 1 d . . .
H17 H 0.862(3) 0.765(3) 0.4846(17) 0.062(7) Uiso 1 1 d . . .
C26 C 0.74079(19) 0.7427(2) 0.60145(11) 0.0364(4) Uani 1 1 d . . .
H18 H 0.753(3) 0.822(3) 0.6256(15) 0.051(6) Uiso 1 1 d . . .
O1 O 0.85971(11) 0.47189(11) 0.78572(7) 0.0331(3) Uani 1 1 d . . .
C27 C 1.01308(17) 0.37493(17) 0.78134(13) 0.0384(4) Uani 1 1 d . . .
H19 H 1.0476 0.3314 0.8401 0.046 Uiso 1 1 calc R . .
H20 H 1.0764 0.4271 0.7517 0.046 Uiso 1 1 calc R . .
C28 C 1.02118(19) 0.25914(18) 0.73104(12) 0.0383(4) Uani 1 1 d . . .
H21 H 0.9627 0.3027 0.6792 0.046 Uiso 1 1 calc R . .
H22 H 1.1248 0.2069 0.7124 0.046 Uiso 1 1 calc R . .
O2 O 0.96240(12) 0.16339(12) 0.78745(7) 0.0331(3) Uani 1 1 d . . .
C29 C 0.95719(18) 0.04932(18) 0.74857(12) 0.0372(4) Uani 1 1 d . . .
H23 H 0.9487 -0.0276 0.7949 0.045 Uiso 1 1 calc R . .
H24 H 1.0512 0.0093 0.7149 0.045 Uiso 1 1 calc R . .
C30 C 0.82896(19) 0.0968(2) 0.68940(12) 0.0417(4) Uani 1 1 d . . .
H25 H 0.8420 0.1659 0.6391 0.050 Uiso 1 1 calc R . .
H26 H 0.8270 0.0134 0.6682 0.050 Uiso 1 1 calc R . .
O3 O 0.69278(13) 0.16176(14) 0.73686(8) 0.0418(3) Uani 1 1 d . A .
C31 C 0.5639(2) 0.2009(2) 0.68841(12) 0.0393(4) Uani 1 1 d . . .
H27 H 0.545(2) 0.115(2) 0.6845(14) 0.047 Uiso 1 1 d . . .
H28 H 0.577(2) 0.255(2) 0.6300(15) 0.047 Uiso 1 1 d . . .
C32 C 0.4309(2) 0.3044(2) 0.73429(12) 0.0453(4) Uani 1 1 d . A 1
H29 H 0.4571 0.3840 0.7436 0.054 Uiso 1 1 calc R A 1
H30 H 0.3474 0.3453 0.6959 0.054 Uiso 1 1 calc R A 1
O4 O 0.38285(15) 0.24135(17) 0.81562(9) 0.0497(3) Uani 1 1 d . A 1
C33 C 0.4608(2) 0.2393(2) 0.88843(12) 0.0421(4) Uani 1 1 d . . .
H31 H 0.564(3) 0.225(2) 0.8699(15) 0.050 Uiso 1 1 d . . .
H32 H 0.455(2) 0.146(3) 0.9318(15) 0.050 Uiso 1 1 d . . .
C34 C 0.38913(18) 0.37181(19) 0.93283(11) 0.0371(4) Uani 1 1 d . A .
H33 H 0.2812 0.3958 0.9409 0.045 Uiso 1 1 calc R . .
H34 H 0.4293 0.3515 0.9903 0.045 Uiso 1 1 calc R . .
O5 O 0.41949(12) 0.49251(12) 0.87990(7) 0.0356(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3502(19) . ?
C1 C15 1.4924(18) . ?
C1 C3 1.5021(18) . ?
C2 C9 1.4951(19) . ?
C2 C21 1.4975(18) . ?
C3 C8 1.393(2) . ?
C3 C4 1.405(2) . ?
C4 O5 1.371(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.388(3) . ?
C6 C7 1.375(3) . ?
C7 C8 1.394(2) . ?
C9 C14 1.398(2) . ?
C9 C10 1.407(2) . ?
C10 O1 1.3649(17) . ?
C10 C11 1.395(2) . ?
C11 C12 1.386(2) . ?
C12 C13 1.381(2) . ?
C13 C14 1.386(2) . ?
C15 C16 1.396(2) . ?
C15 C20 1.398(2) . ?
C16 C17 1.383(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.379(3) . ?
C19 C20 1.385(2) . ?
C21 C26 1.383(2) . ?
C21 C22 1.395(2) . ?
C22 C23 1.382(2) . ?
C23 C24 1.380(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.392(2) . ?
O1 C27 1.4253(18) . ?
C27 C28 1.503(2) . ?
C28 O2 1.4085(19) . ?
O2 C29 1.4215(19) . ?
C29 C30 1.501(2) . ?
C30 O3 1.4076(19) . ?
O3 C31 1.414(2) . ?
C31 C32 1.509(3) . ?
C32 O4 1.407(2) . ?
O4 C33 1.427(2) . ?
C33 C34 1.509(3) . ?
C34 O5 1.436(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C15 122.71(12) . . ?
C2 C1 C3 124.04(12) . . ?
C15 C1 C3 113.19(11) . . ?
C1 C2 C9 122.93(12) . . ?
C1 C2 C21 120.99(12) . . ?
C9 C2 C21 116.02(11) . . ?
C8 C3 C4 118.59(14) . . ?
C8 C3 C1 120.34(14) . . ?
C4 C3 C1 120.79(13) . . ?
O5 C4 C5 123.56(15) . . ?
O5 C4 C3 116.45(12) . . ?
C5 C4 C3 119.99(15) . . ?
C6 C5 C4 120.06(17) . . ?
C7 C6 C5 120.48(15) . . ?
C6 C7 C8 119.75(17) . . ?
C3 C8 C7 121.02(17) . . ?
C14 C9 C10 117.57(13) . . ?
C14 C9 C2 120.51(12) . . ?
C10 C9 C2 121.70(13) . . ?
O1 C10 C11 123.32(13) . . ?
O1 C10 C9 116.15(12) . . ?
C11 C10 C9 120.51(14) . . ?
C12 C11 C10 120.27(14) . . ?
C13 C12 C11 120.07(14) . . ?
C12 C13 C14 119.74(15) . . ?
C13 C14 C9 121.84(14) . . ?
C16 C15 C20 118.21(13) . . ?
C16 C15 C1 120.92(13) . . ?
C20 C15 C1 120.68(13) . . ?
C17 C16 C15 120.83(14) . . ?
C16 C17 C18 120.20(15) . . ?
C19 C18 C17 119.65(14) . . ?
C18 C19 C20 120.38(15) . . ?
C19 C20 C15 120.71(15) . . ?
C26 C21 C22 118.04(14) . . ?
C26 C21 C2 121.62(13) . . ?
C22 C21 C2 120.34(13) . . ?
C23 C22 C21 121.09(15) . . ?
C24 C23 C22 120.32(16) . . ?
C23 C24 C25 119.34(15) . . ?
C24 C25 C26 120.29(16) . . ?
C21 C26 C25 120.90(15) . . ?
C10 O1 C27 117.14(12) . . ?
O1 C27 C28 107.39(13) . . ?
O2 C28 C27 107.47(13) . . ?
C28 O2 C29 114.60(12) . . ?
O2 C29 C30 113.64(13) . . ?
O3 C30 C29 109.02(13) . . ?
C30 O3 C31 113.27(13) . . ?
O3 C31 C32 108.61(14) . . ?
O4 C32 C31 114.63(16) . . ?
C32 O4 C33 114.15(14) . . ?
O4 C33 C34 114.48(15) . . ?
O5 C34 C33 109.71(13) . . ?
C4 O5 C34 117.28(12) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        76.20
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_tpe-o3eg
_database_code_depnum_ccdc_archive 'CCDC 1998200'
loop_
_audit_author_name
_audit_author_address
'Kenta Kokado'
;Hokkaido University
Japan
;
_audit_update_record             
;
2020-04-21 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_audit_creation_date             2018-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 O4, C O'
_chemical_formula_sum            'C34 H29 O4'
_chemical_formula_weight         501.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         C32H30O4
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8265(3)
_cell_length_b                   11.5183(3)
_cell_length_c                   12.4106(3)
_cell_angle_alpha                78.076(2)
_cell_angle_beta                 66.748(2)
_cell_angle_gamma                85.843(2)
_cell_volume                     1391.18(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0260
_cell_measurement_theta_min      3.8750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45h (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18129
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.738
_diffrn_reflns_theta_min         3.923
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00 -93.00   0.50    0.47    --  -48.10-129.00  -8.00   50
  2  ω   -126.00-100.00   0.50    1.53    --  -84.50-129.00  -8.00   52
  3  ω   -121.00 -80.00   0.50    0.47    --  -48.10 -19.00 -90.00   82
  4  ω    -74.00 -38.00   0.50    0.47    --  -48.10 -19.00 -90.00   72
  5  ω    -56.00 -12.00   0.50    1.53    --  -84.50  37.00 -60.00   88
  6  ω    -58.00  24.00   0.50    0.47    --  -48.10  37.00   0.00  164
  7  ω    -58.00  25.00   0.50    0.47    --  -48.10  19.00  90.00  166
  8  ω     30.00  55.00   0.50    0.47    --   48.10-129.00  -8.00   50
  9  ω     77.00 118.00   0.50    1.53    --  105.75-129.00  -8.00   82
 10  ω     62.00  96.00   0.50    1.53    --  105.75 -57.00 -30.00   68
 11  ω     42.00  93.00   0.50    1.53    --  105.75 -99.00-120.00  102
 12  ω     37.00  69.00   0.50    1.53    --  105.75 -37.00 -60.00   64
 13  ω     44.00 127.00   0.50    1.53    --  105.75 -77.00   0.00  166
 14  ω     82.00 107.00   0.50    1.53    --  105.75 -99.00  90.00   50
 15  ω     75.00 128.00   0.50    1.53    --  105.75-140.00 177.00  106
 16  ω     60.00 107.00   0.50    1.53    --  105.75 -57.00 120.00   94
 17  ω     37.00  69.00   0.50    1.53    --  105.75 -37.00  30.00   64
 18  ω     39.00  76.00   0.50    1.53    --  105.75 -19.00   0.00   74
 19  ω     33.00  69.00   0.50    1.53    --  105.75 -37.00 -30.00   72
 20  ω     33.00  69.00   0.50    1.53    --  105.75 -37.00 -90.00   72
 21  ω     34.00  69.00   0.50    1.53    --  105.75 -37.00-120.00   70
 22  ω     33.00  76.00   0.50    1.53    --  105.75 -19.00 -90.00   86
 23  ω     37.00  63.00   0.50    1.53    --  105.75 -37.00   0.00   52
 24  ω     37.00  68.00   0.50    1.53    --  105.75 -37.00  60.00   62
 25  ω     38.00  69.00   0.50    1.53    --  105.75 -37.00 120.00   62
 26  ω     34.00  69.00   0.50    1.53    --  105.75 -37.00 150.00   70
 27  ω     31.00  71.00   0.50    1.53    --  105.75 -19.00 150.00   80
 28  ω     36.00  61.00   0.50    0.47    --   48.10-140.00 177.00   50
 29  ω     54.00 108.00   0.50    1.53    --  105.75 -99.00 -30.00  108
 30  ω     37.00 116.00   0.50    1.53    --  105.75-125.00 -60.00  158
 31  ω     34.00 104.00   0.50    1.53    --  105.75-125.00-150.00  140
 32  ω     68.00 105.00   0.50    0.47    --   48.10 129.00  64.00   74
 33  ω    109.00 134.00   0.50    1.53    --  105.75 129.00  64.00   50
 34  ω     67.00  93.00   0.50    0.47    --   48.10 140.00-122.00   52
 35  ω     87.00 134.00   0.50    1.53    --  105.75 140.00-122.00   94
 36  ω    -56.00 -14.00   0.50    1.53    --  -84.50  37.00-150.00   84
 37  ω    -73.00 -10.00   0.50    1.53    --  -84.50  19.00 -60.00  126
 38  ω    -84.00 -54.00   0.50    0.47    --  -48.10 129.00  64.00   60
 39  ω    -90.00 -65.00   0.50    1.53    --  -84.50 129.00  64.00   50
 40  ω    -97.00 -68.00   0.50    0.47    --  -48.10 140.00-122.00   58
 41  ω    -86.00 -49.00   0.50    1.53    --  -84.50  57.00-120.00   74
 42  ω    -96.00 -71.00   0.50    1.53    --  -84.50 140.00-122.00   50
 43  ω   -114.00 -89.00   0.50    0.47    --  -48.10-140.00 177.00   50
 44  ω   -117.00 -82.00   0.50    1.53    --  -84.50-140.00 177.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472760000
_diffrn_orient_matrix_UB_12      0.1213516000
_diffrn_orient_matrix_UB_13      0.0042003000
_diffrn_orient_matrix_UB_21      -0.0974355000
_diffrn_orient_matrix_UB_22      0.0627214000
_diffrn_orient_matrix_UB_23      -0.0557777000
_diffrn_orient_matrix_UB_31      -0.1107245000
_diffrn_orient_matrix_UB_32      -0.0053136000
_diffrn_orient_matrix_UB_33      0.1258604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4997
_reflns_number_total             5646
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45h (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.072
_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)+(0.0951P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: O37(0.5) O1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C9(H9A,H9B), C13(H13A,H13B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C19(H19), C36(H36), C26(H26), C6(H6), C21(H21), C32(H32), C30(H30),
 C3(H3), C20(H20), C5(H5), C4(H4), C35(H35), C27(H27), C33(H33), C29(H29),
 C28(H28), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_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
O17 O 0.57479(13) 0.05163(10) 0.82578(10) 0.0467(3) Uani 1 1 d . . . . .
O8 O 0.86892(12) 0.38768(11) 0.65616(12) 0.0501(3) Uani 1 1 d . . . . .
O14 O 0.83415(13) 0.00359(12) 0.83839(11) 0.0544(3) Uani 1 1 d . . . . .
O11 O 0.99319(13) 0.21441(13) 0.78103(11) 0.0591(3) Uani 1 1 d . . . . .
C1 C 0.63831(16) 0.33783(14) 0.63329(14) 0.0399(3) Uani 1 1 d . . . . .
C7 C 0.78815(17) 0.48300(14) 0.65163(13) 0.0434(4) Uani 1 1 d . . . . .
C24 C 0.52905(15) 0.27469(14) 0.71242(13) 0.0387(3) Uani 1 1 d . . . . .
C18 C 0.50437(16) 0.05181(14) 0.75542(14) 0.0414(3) Uani 1 1 d . . . . .
C23 C 0.48745(15) 0.16294(14) 0.69178(13) 0.0389(3) Uani 1 1 d . . . . .
C25 C 0.73465(16) 0.29372(15) 0.52533(14) 0.0427(4) Uani 1 1 d . . . . .
C31 C 0.43518(17) 0.31457(13) 0.82332(13) 0.0412(3) Uani 1 1 d . . . . .
C2 C 0.66681(16) 0.45866(14) 0.64449(13) 0.0415(3) Uani 1 1 d . . . . .
C22 C 0.42278(16) 0.16830(16) 0.61369(14) 0.0451(4) Uani 1 1 d . . . . .
H22 H 0.4133 0.2414 0.5691 0.054 Uiso 1 1 calc R . . . .
C19 C 0.45165(18) -0.04963(16) 0.74412(17) 0.0508(4) Uani 1 1 d . . . . .
H19 H 0.4610 -0.1232 0.7880 0.061 Uiso 1 1 calc R . . . .
C36 C 0.4807(2) 0.34028(15) 0.90639(15) 0.0515(4) Uani 1 1 d . . . . .
H36 H 0.5716 0.3340 0.8926 0.062 Uiso 1 1 calc R . . . .
C26 C 0.76153(18) 0.36266(18) 0.41189(15) 0.0517(4) Uani 1 1 d . . . . .
H26 H 0.7187 0.4349 0.4039 0.062 Uiso 1 1 calc R . . . .
C15 C 0.71076(18) -0.04125(16) 0.92942(16) 0.0510(4) Uani 1 1 d . . . . .
H15A H 0.6723 0.0149 0.9821 0.061 Uiso 1 1 calc R . . . .
H15B H 0.7255 -0.1152 0.9765 0.061 Uiso 1 1 calc R . . . .
C16 C 0.61628(19) -0.06162(15) 0.87402(17) 0.0504(4) Uani 1 1 d . . . . .
H16A H 0.6606 -0.1062 0.8109 0.060 Uiso 1 1 calc R . . . .
H16B H 0.5385 -0.1069 0.9337 0.060 Uiso 1 1 calc R . . . .
C6 C 0.8193(2) 0.59702(16) 0.65419(15) 0.0551(5) Uani 1 1 d . . . . .
H6 H 0.9011 0.6126 0.6568 0.066 Uiso 1 1 calc R . . . .
C21 C 0.37224(17) 0.06720(18) 0.60091(16) 0.0521(4) Uani 1 1 d . . . . .
H21 H 0.3299 0.0723 0.5479 0.063 Uiso 1 1 calc R . . . .
C32 C 0.29822(19) 0.32372(17) 0.84794(17) 0.0529(4) Uani 1 1 d . . . . .
H32 H 0.2657 0.3050 0.7945 0.063 Uiso 1 1 calc R . . . .
C30 C 0.80177(18) 0.18684(17) 0.53440(19) 0.0558(4) Uani 1 1 d . . . . .
H30 H 0.7858 0.1398 0.6092 0.067 Uiso 1 1 calc R . . . .
C3 C 0.5776(2) 0.55126(16) 0.64369(15) 0.0531(4) Uani 1 1 d . . . . .
H3 H 0.4963 0.5370 0.6395 0.064 Uiso 1 1 calc R . . . .
C9 C 0.99420(18) 0.40455(18) 0.66367(16) 0.0531(4) Uani 1 1 d . . . . .
H9A H 0.9796 0.4352 0.7349 0.064 Uiso 1 1 calc R . . . .
H9B H 1.0501 0.4608 0.5944 0.064 Uiso 1 1 calc R . . . .
C20 C 0.38531(18) -0.04082(17) 0.66750(18) 0.0542(4) Uani 1 1 d . . . . .
H20 H 0.3492 -0.1087 0.6610 0.065 Uiso 1 1 calc R . . . .
C10 C 1.06113(18) 0.2867(2) 0.66848(17) 0.0562(5) Uani 1 1 d . . . . .
C13 C 0.9309(2) 0.01669(18) 0.88522(18) 0.0568(5) Uani 1 1 d . . . . .
H13A H 0.9667 -0.0601 0.9071 0.068 Uiso 1 1 calc R . . . .
H13B H 0.8900 0.0512 0.9562 0.068 Uiso 1 1 calc R . . . .
C5 C 0.7284(3) 0.68697(16) 0.65290(16) 0.0648(6) Uani 1 1 d . . . . .
H5 H 0.7492 0.7633 0.6547 0.078 Uiso 1 1 calc R . . . .
C12 C 1.0409(2) 0.0956(2) 0.7918(2) 0.0624(5) Uani 1 1 d . . . . .
H12A H 1.1180 0.0913 0.8137 0.075 Uiso 1 1 calc R . . . .
H12B H 1.0686 0.0702 0.7158 0.075 Uiso 1 1 calc R . . . .
C4 C 0.6072(3) 0.66503(16) 0.64898(17) 0.0646(6) Uani 1 1 d . . . . .
H4 H 0.5456 0.7257 0.6499 0.078 Uiso 1 1 calc R . . . .
C35 C 0.3907(3) 0.37518(18) 1.00942(17) 0.0683(6) Uani 1 1 d . . . . .
H35 H 0.4220 0.3919 1.0645 0.082 Uiso 1 1 calc R . . . .
C27 C 0.8524(2) 0.3237(2) 0.31038(18) 0.0690(6) Uani 1 1 d . . . . .
H27 H 0.8691 0.3696 0.2349 0.083 Uiso 1 1 calc R . . . .
C33 C 0.2093(2) 0.3603(2) 0.9507(2) 0.0695(6) Uani 1 1 d . . . . .
H33 H 0.1183 0.3677 0.9649 0.083 Uiso 1 1 calc R . . . .
C29 C 0.8924(2) 0.1499(2) 0.4326(2) 0.0712(6) Uani 1 1 d . . . . .
H29 H 0.9366 0.0782 0.4399 0.085 Uiso 1 1 calc R . . . .
C28 C 0.9177(2) 0.2173(2) 0.3216(2) 0.0765(7) Uani 1 1 d . . . . .
H28 H 0.9786 0.1916 0.2540 0.092 Uiso 1 1 calc R . . . .
C34 C 0.2563(3) 0.3856(2) 1.03149(19) 0.0752(7) Uani 1 1 d . . . . .
H34 H 0.1971 0.4096 1.1008 0.090 Uiso 1 1 calc R . . . .
C38 C 0.7753(3) 0.2948(3) 1.0457(3) 0.0938(8) Uiso 1 1 d . . . . .
O37 O 0.7408(4) 0.2606(3) 0.9668(3) 0.0860(10) Uiso 0.5 1 d . . P A 2
H10A H 1.057(2) 0.247(2) 0.605(2) 0.063(6) Uiso 1 1 d . . . . .
H10B H 1.153(2) 0.2965(19) 0.6584(19) 0.061(6) Uiso 1 1 d . . . . .
O1 O 0.8950(6) 0.3123(5) 0.9908(5) 0.1247(16) Uiso 0.5 1 d . . P A 1


_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
O17 C18 1.3668(19) . ?
O17 C16 1.4376(19) . ?
O8 C7 1.359(2) . ?
O8 C9 1.425(2) . ?
O14 C15 1.412(2) . ?
O14 C13 1.414(2) . ?
O11 C10 1.408(2) . ?
O11 C12 1.426(2) . ?
C1 C24 1.343(2) . ?
C1 C25 1.497(2) . ?
C1 C2 1.493(2) . ?
C7 C2 1.403(2) . ?
C7 C6 1.389(2) . ?
C24 C23 1.495(2) . ?
C24 C31 1.492(2) . ?
C18 C23 1.399(2) . ?
C18 C19 1.392(2) . ?
C23 C22 1.392(2) . ?
C25 C26 1.395(2) . ?
C25 C30 1.391(3) . ?
C31 C36 1.394(2) . ?
C31 C32 1.391(3) . ?
C2 C3 1.387(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.395(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.493(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.378(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.376(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.387(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.494(3) . ?
C20 H20 0.9300 . ?
C10 H10A 1.00(2) . ?
C10 H10B 0.96(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.490(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.366(4) . ?
C28 H28 0.9300 . ?
C34 H34 0.9300 . ?
C38 O37 1.312(5) . ?
C38 O1 1.212(6) . ?

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
C18 O17 C16 117.10(13) . . ?
C7 O8 C9 118.55(13) . . ?
C15 O14 C13 111.78(14) . . ?
C10 O11 C12 113.95(15) . . ?
C24 C1 C25 121.91(14) . . ?
C24 C1 C2 121.91(15) . . ?
C2 C1 C25 116.11(13) . . ?
O8 C7 C2 114.88(14) . . ?
O8 C7 C6 124.24(17) . . ?
C6 C7 C2 120.88(17) . . ?
C1 C24 C23 122.30(14) . . ?
C1 C24 C31 122.71(14) . . ?
C31 C24 C23 114.87(13) . . ?
O17 C18 C23 115.74(13) . . ?
O17 C18 C19 124.20(15) . . ?
C19 C18 C23 120.06(15) . . ?
C18 C23 C24 121.27(13) . . ?
C22 C23 C24 120.12(14) . . ?
C22 C23 C18 118.48(15) . . ?
C26 C25 C1 119.55(15) . . ?
C30 C25 C1 122.01(15) . . ?
C30 C25 C26 118.41(17) . . ?
C36 C31 C24 121.44(16) . . ?
C32 C31 C24 120.35(15) . . ?
C32 C31 C36 118.18(16) . . ?
C7 C2 C1 120.52(14) . . ?
C3 C2 C1 121.59(16) . . ?
C3 C2 C7 117.85(16) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.45(17) . . ?
C21 C22 H22 119.3 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.92(17) . . ?
C20 C19 H19 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
O14 C15 H15A 109.8 . . ?
O14 C15 H15B 109.8 . . ?
O14 C15 C16 109.29(14) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
O17 C16 C15 108.56(14) . . ?
O17 C16 H16A 110.0 . . ?
O17 C16 H16B 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C22 C21 H21 120.4 . . ?
C20 C21 C22 119.30(16) . . ?
C20 C21 H21 120.4 . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.25(19) . . ?
C33 C32 H32 119.4 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
O8 C9 H9A 110.2 . . ?
O8 C9 H9B 110.2 . . ?
O8 C9 C10 107.38(15) . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.72(16) . . ?
C21 C20 H20 119.6 . . ?
O11 C10 C9 109.13(15) . . ?
O11 C10 H10A 108.6(13) . . ?
O11 C10 H10B 108.4(13) . . ?
C9 C10 H10A 109.7(13) . . ?
C9 C10 H10B 109.9(13) . . ?
H10A C10 H10B 111.1(18) . . ?
O14 C13 H13A 110.1 . . ?
O14 C13 H13B 110.1 . . ?
O14 C13 C12 108.23(16) . . ?
H13A C13 H13B 108.4 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.68(18) . . ?
C4 C5 H5 119.7 . . ?
O11 C12 C13 108.90(15) . . ?
O11 C12 H12A 109.9 . . ?
O11 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.52(19) . . ?
C5 C4 H4 120.2 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.9(2) . . ?
C28 C29 H29 119.5 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28 120.1 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.634
_oxdiff_exptl_absorpt_empirical_full_min 0.573
