# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_xjjs16
_database_code_depnum_ccdc_archive 'CCDC 2306173'
loop_
_audit_author_name
_audit_author_address
'wenchao tu'
;South China University of Technology
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-05-12 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H52 O4'
_chemical_formula_sum            'C40 H52 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         596.81
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   15.0722(4)
_cell_length_b                   19.9007(5)
_cell_length_c                   22.2979(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6688.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.9763
_cell_measurement_theta_max      70.1654
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light green'
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592

_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            64489
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_full        70.16
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             12703
_reflns_number_gt                12421
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0805
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_number_reflns         12703
_refine_ls_number_parameters     813
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+1.2237P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.175
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 5474 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.27731(8) 0.32081(6) 0.41989(6) 0.0194(3) Uani d . . . 1 . .
O O2 0.16729(8) 0.21625(6) 0.45693(6) 0.0211(3) Uani d . . . 1 . .
O O3 0.04290(11) 0.52720(8) 0.48957(9) 0.0441(4) Uani d . . . 1 . .
O O4 0.18571(13) 0.59891(8) 0.51716(10) 0.0550(5) Uani d . . . 1 . .
O O5 0.73904(8) 0.81199(6) 0.34432(6) 0.0194(2) Uani d . . . 1 . .
O O6 0.85980(8) 0.73050(7) 0.40555(6) 0.0232(3) Uani d . . . 1 . .
O O7 0.35300(10) 0.72195(8) 0.34459(8) 0.0399(4) Uani d . . . 1 . .
O O8 0.46589(10) 0.61892(7) 0.34023(8) 0.0366(3) Uani d . . . 1 . .
C C1 -0.08031(13) 0.38079(11) 0.37460(10) 0.0314(4) Uani d . . . 1 . .
H H20 -0.111337 0.407098 0.343293 0.038 Uiso calc U . R 1 . .
H H1 -0.123992 0.36932 0.406134 0.038 Uiso calc U . R 1 . .
C C2 -0.04416(13) 0.31665(11) 0.34721(9) 0.0298(4) Uani d . . . 1 . .
H H29 -0.005782 0.328695 0.31282 0.036 Uiso calc U . R 1 . .
H H28 -0.094492 0.290051 0.331407 0.036 Uiso calc U . R 1 . .
C C3 0.00981(12) 0.27190(10) 0.39077(9) 0.0247(4) Uani d . . . 1 . .
C C4 0.08068(11) 0.31744(9) 0.42127(8) 0.0194(3) Uani d . . . 1 . .
H H21 0.120753 0.332072 0.387999 0.023 Uiso calc U . R 1 . .
C C5 0.14207(11) 0.28490(9) 0.46770(8) 0.0190(3) Uani d . . . 1 . .
H H33 0.11085 0.28637 0.507256 0.023 Uiso calc U . R 1 . .
C C6 0.22507(11) 0.32676(9) 0.47343(8) 0.0197(3) Uani d . . . 1 . .
H H9 0.260488 0.310587 0.508495 0.024 Uiso calc U . R 1 . .
C C7 0.30186(11) 0.25524(8) 0.40769(8) 0.0170(3) Uani d . . . 1 . .
C C8 0.38146(11) 0.24221(9) 0.37734(8) 0.0166(3) Uani d . . . 1 . .
C C9 0.44569(11) 0.29583(8) 0.35173(8) 0.0172(3) Uani d . . . 1 . .
C C10 0.54112(11) 0.26783(9) 0.36254(8) 0.0182(3) Uani d . . . 1 . .
H H6 0.54397 0.259402 0.406707 0.022 Uiso calc U . R 1 . .
C C11 0.62115(11) 0.31520(9) 0.34954(8) 0.0216(4) Uani d . . . 1 . .
C C12 0.60444(12) 0.38264(10) 0.38060(9) 0.0259(4) Uani d . . . 1 . .
H H52 0.607401 0.376174 0.424576 0.031 Uiso calc U . R 1 . .
H H2 0.651898 0.414547 0.369152 0.031 Uiso calc U . R 1 . .
C C13 0.64034(13) 0.32551(11) 0.28280(9) 0.0283(4) Uani d . . . 1 . .
H H5 0.590359 0.348997 0.264064 0.043 Uiso calc U . R 1 . .
H H3 0.64856 0.281742 0.263434 0.043 Uiso calc U . R 1 . .
H H4 0.694377 0.352389 0.278145 0.043 Uiso calc U . R 1 . .
C C14 0.39965(11) 0.17407(9) 0.36473(8) 0.0182(3) Uani d . . . 1 . .
C C15 0.48381(12) 0.15617(9) 0.33600(9) 0.0219(4) Uani d . . . 1 . .
H H7 0.490494 0.113125 0.318153 0.026 Uiso calc U . R 1 . .
C C16 0.55090(12) 0.19945(9) 0.33463(9) 0.0223(4) Uani d . . . 1 . .
H H8 0.605188 0.187155 0.315971 0.027 Uiso calc U . R 1 . .
C C17 0.34114(12) 0.12347(9) 0.38219(8) 0.0198(3) Uani d . . . 1 . .
H H41 0.354947 0.078274 0.372141 0.024 Uiso calc U . R 1 . .
C C18 0.26353(11) 0.13642(9) 0.41366(8) 0.0194(3) Uani d . . . 1 . .
C C19 0.24471(11) 0.20373(9) 0.42594(8) 0.0184(3) Uani d . . . 1 . .
C C20 0.20655(12) 0.40057(9) 0.48054(8) 0.0218(4) Uani d . . . 1 . .
C C21 0.28401(13) 0.44044(10) 0.49802(9) 0.0265(4) Uani d . . . 1 . .
H H10 0.338916 0.417495 0.50232 0.032 Uiso calc U . R 1 . .
C C22 0.28349(14) 0.50669(10) 0.50842(9) 0.0296(4) Uani d . . . 1 . .
C C23 0.36443(16) 0.54901(12) 0.52178(11) 0.0393(5) Uani d . . . 1 . .
H H17 0.349949 0.579098 0.556339 0.047 Uiso calc U . R 1 . .
C C24 0.44559(16) 0.50755(14) 0.53866(14) 0.0496(7) Uani d . . . 1 . .
H H11 0.431296 0.478738 0.572967 0.074 Uiso calc U . R 1 . .
H H12 0.494531 0.537671 0.549354 0.074 Uiso calc U . R 1 . .
H H13 0.463176 0.479548 0.504511 0.074 Uiso calc U . R 1 . .
C C25 0.3843(2) 0.59326(17) 0.46740(15) 0.0653(9) Uani d . . . 1 . .
H H14 0.392929 0.56486 0.431974 0.098 Uiso calc U . R 1 . .
H H15 0.43824 0.619417 0.474892 0.098 Uiso calc U . R 1 . .
H H16 0.334397 0.623875 0.46046 0.098 Uiso calc U . R 1 . .
C C26 0.19657(15) 0.54033(10) 0.50496(10) 0.0330(5) Uani d . . . 1 . .
C C27 0.11346(14) 0.49841(10) 0.48689(10) 0.0297(4) Uani d . . . 1 . .
C C28 0.12481(12) 0.42632(9) 0.47070(9) 0.0225(4) Uani d . . . 1 . .
C C29 0.04525(12) 0.38458(9) 0.45001(9) 0.0220(4) Uani d . . . 1 . .
C C30 -0.00698(12) 0.42314(10) 0.40162(9) 0.0269(4) Uani d . . . 1 . .
H H18 -0.033091 0.464084 0.41963 0.032 Uiso calc U . R 1 . .
H H19 0.034244 0.437382 0.369478 0.032 Uiso calc U . R 1 . .
C C31 0.05552(13) 0.21892(11) 0.35129(10) 0.0300(4) Uani d . . . 1 . .
H H23 0.079367 0.183029 0.376698 0.045 Uiso calc U . R 1 . .
H H22 0.104014 0.239992 0.328855 0.045 Uiso calc U . R 1 . .
H H24 0.012317 0.19996 0.323138 0.045 Uiso calc U . R 1 . .
C C32 -0.05138(13) 0.23437(11) 0.43444(10) 0.0314(4) Uani d . . . 1 . .
H H26 -0.086244 0.200968 0.412359 0.047 Uiso calc U . R 1 . .
H H27 -0.091466 0.266465 0.453851 0.047 Uiso calc U . R 1 . .
H H25 -0.015484 0.211703 0.465004 0.047 Uiso calc U . R 1 . .
C C33 -0.01430(12) 0.37536(10) 0.50604(9) 0.0267(4) Uani d . . . 1 . .
H H32 0.01753 0.348854 0.536187 0.04 Uiso calc U . R 1 . .
H H31 -0.068918 0.351919 0.494605 0.04 Uiso calc U . R 1 . .
H H30 -0.029176 0.419488 0.522761 0.04 Uiso calc U . R 1 . .
C C34 0.20462(12) 0.08036(9) 0.43764(9) 0.0224(4) Uani d . . . 1 . .
H H40 0.148398 0.101213 0.452505 0.027 Uiso calc U . R 1 . .
C C35 0.18016(15) 0.02855(11) 0.38999(10) 0.0334(5) Uani d . . . 1 . .
H H36 0.145266 0.050237 0.358355 0.05 Uiso calc U . R 1 . .
H H34 0.145093 -0.00745 0.408357 0.05 Uiso calc U . R 1 . .
H H35 0.234408 0.009591 0.372652 0.05 Uiso calc U . R 1 . .
C C36 0.24976(15) 0.04607(11) 0.49069(10) 0.0334(5) Uani d . . . 1 . .
H H38 0.306005 0.026253 0.477518 0.05 Uiso calc U . R 1 . .
H H37 0.211022 0.010657 0.506417 0.05 Uiso calc U . R 1 . .
H H39 0.261249 0.079259 0.522215 0.05 Uiso calc U . R 1 . .
C C37 0.43933(12) 0.36537(9) 0.38221(9) 0.0221(4) Uani d . . . 1 . .
H H45 0.381984 0.386367 0.371377 0.027 Uiso calc U . R 1 . .
H H42 0.440141 0.359216 0.426265 0.027 Uiso calc U . R 1 . .
C C38 0.51481(12) 0.41283(9) 0.36437(10) 0.0279(4) Uani d . . . 1 . .
H H43 0.512407 0.421312 0.320655 0.033 Uiso calc U . R 1 . .
H H44 0.507396 0.456367 0.385269 0.033 Uiso calc U . R 1 . .
C C39 0.42119(12) 0.30248(10) 0.28472(8) 0.0232(4) Uani d . . . 1 . .
H H47 0.437728 0.261183 0.26355 0.035 Uiso calc U . R 1 . .
H H46 0.453143 0.340639 0.267251 0.035 Uiso calc U . R 1 . .
H H48 0.357152 0.309832 0.280853 0.035 Uiso calc U . R 1 . .
C C40 0.70452(12) 0.28421(11) 0.37809(10) 0.0287(4) Uani d . . . 1 . .
H H51 0.755642 0.313441 0.370548 0.043 Uiso calc U . R 1 . .
H H50 0.715494 0.239854 0.360487 0.043 Uiso calc U . R 1 . .
H H49 0.695564 0.279571 0.421422 0.043 Uiso calc U . R 1 . .
C C41 0.81766(15) 1.13205(10) 0.26960(12) 0.0357(5) Uani d . . . 1 . .
H H100 0.78015 1.168373 0.254174 0.054 Uiso calc U . R 1 . .
H H99 0.877987 1.137134 0.253841 0.054 Uiso calc U . R 1 . .
H H53 0.819103 1.134055 0.3135 0.054 Uiso calc U . R 1 . .
C C42 0.77959(13) 1.06392(9) 0.24963(9) 0.0252(4) Uani d . . . 1 . .
C C43 0.83333(12) 1.00709(9) 0.28123(9) 0.0210(4) Uani d . . . 1 . .
H H98 0.832407 1.019523 0.324677 0.025 Uiso calc U . R 1 . .
C C44 0.79414(11) 0.93433(8) 0.27924(8) 0.0180(3) Uani d . . . 1 . .
C C45 0.85484(11) 0.88945(9) 0.31850(8) 0.0184(3) Uani d . . . 1 . .
C C46 0.82723(11) 0.83078(9) 0.34783(8) 0.0186(3) Uani d . . . 1 . .
C C47 0.70994(11) 0.76828(9) 0.39197(8) 0.0185(3) Uani d . . . 1 . .
H H63 0.711263 0.793134 0.43094 0.022 Uiso calc U . R 1 . .
C C48 0.77033(11) 0.70766(9) 0.39558(8) 0.0198(3) Uani d . . . 1 . .
H H87 0.75214 0.681029 0.431571 0.024 Uiso calc U . R 1 . .
C C49 0.75468(12) 0.66363(9) 0.34036(8) 0.0213(4) Uani d . . . 1 . .
H H80 0.748001 0.695977 0.306337 0.026 Uiso calc U . R 1 . .
C C50 0.83145(14) 0.61597(10) 0.32109(9) 0.0285(4) Uani d . . . 1 . .
C C51 0.80030(16) 0.57535(11) 0.26641(10) 0.0362(5) Uani d . . . 1 . .
H H76 0.796828 0.605893 0.231438 0.043 Uiso calc U . R 1 . .
H H75 0.845552 0.540774 0.257286 0.043 Uiso calc U . R 1 . .
C C52 0.71151(17) 0.54099(10) 0.27392(10) 0.0369(5) Uani d . . . 1 . .
H H74 0.715656 0.507005 0.306221 0.044 Uiso calc U . R 1 . .
H H54 0.695602 0.517531 0.23627 0.044 Uiso calc U . R 1 . .
C C53 0.68318(13) 1.06099(9) 0.27164(9) 0.0260(4) Uani d . . . 1 . .
H H55 0.680995 1.075732 0.314015 0.031 Uiso calc U . R 1 . .
H H104 0.646997 1.092758 0.247778 0.031 Uiso calc U . R 1 . .
C C54 0.79783(12) 0.90124(9) 0.21658(8) 0.0220(4) Uani d . . . 1 . .
H H58 0.784365 0.853237 0.220199 0.033 Uiso calc U . R 1 . .
H H57 0.857336 0.906899 0.199598 0.033 Uiso calc U . R 1 . .
H H56 0.754137 0.922616 0.190208 0.033 Uiso calc U . R 1 . .
C C55 0.69732(11) 0.93894(9) 0.30158(8) 0.0198(3) Uani d . . . 1 . .
H H59 0.668801 0.894359 0.297476 0.024 Uiso calc U . R 1 . .
H H60 0.697326 0.950963 0.34466 0.024 Uiso calc U . R 1 . .
C C56 0.64282(12) 0.99110(9) 0.26679(9) 0.0240(4) Uani d . . . 1 . .
H H61 0.639836 0.977818 0.224049 0.029 Uiso calc U . R 1 . .
H H62 0.581533 0.992017 0.282736 0.029 Uiso calc U . R 1 . .
C C57 0.88701(12) 0.78847(9) 0.37762(8) 0.0209(3) Uani d . . . 1 . .
C C58 0.61544(11) 0.74986(9) 0.37660(8) 0.0189(3) Uani d . . . 1 . .
C C59 0.59357(12) 0.68757(9) 0.35743(8) 0.0207(4) Uani d . . . 1 . .
C C60 0.49730(13) 0.67416(10) 0.34949(9) 0.0252(4) Uani d . . . 1 . .
C C61 0.43053(13) 0.73316(10) 0.35599(9) 0.0266(4) Uani d . . . 1 . .
C C62 0.46371(12) 0.79904(9) 0.37545(8) 0.0225(4) Uani d . . . 1 . .
C C63 0.39646(12) 0.85435(10) 0.38520(9) 0.0268(4) Uani d . . . 1 . .
H H64 0.348092 0.848233 0.354992 0.032 Uiso calc U . R 1 . .
C C64 0.35509(17) 0.84719(14) 0.44752(12) 0.0467(6) Uani d . . . 1 . .
H H65 0.331223 0.801686 0.452249 0.07 Uiso calc U . R 1 . .
H H66 0.307065 0.879993 0.452088 0.07 Uiso calc U . R 1 . .
H H67 0.400462 0.855297 0.478158 0.07 Uiso calc U . R 1 . .
C C65 0.43530(15) 0.92422(11) 0.37625(13) 0.0390(5) Uani d . . . 1 . .
H H70 0.479422 0.933143 0.407535 0.058 Uiso calc U . R 1 . .
H H69 0.387787 0.957721 0.37867 0.058 Uiso calc U . R 1 . .
H H68 0.463709 0.926775 0.336782 0.058 Uiso calc U . R 1 . .
C C66 0.55131(12) 0.80463(9) 0.38461(8) 0.0199(3) Uani d . . . 1 . .
H H71 0.573453 0.847046 0.397172 0.024 Uiso calc U . R 1 . .
C C67 0.66061(13) 0.63088(9) 0.34789(8) 0.0227(4) Uani d . . . 1 . .
C C68 0.63938(15) 0.59200(10) 0.28948(9) 0.0300(4) Uani d . . . 1 . .
H H72 0.582054 0.5683 0.294216 0.036 Uiso calc U . R 1 . .
H H73 0.633128 0.624355 0.256018 0.036 Uiso calc U . R 1 . .
C C69 0.86520(15) 0.56930(11) 0.37094(10) 0.0354(5) Uani d . . . 1 . .
H H79 0.819625 0.535763 0.38026 0.053 Uiso calc U . R 1 . .
H H77 0.878209 0.595811 0.406919 0.053 Uiso calc U . R 1 . .
H H78 0.919296 0.546536 0.357466 0.053 Uiso calc U . R 1 . .
C C70 0.91072(15) 0.65751(11) 0.29888(11) 0.0367(5) Uani d . . . 1 . .
H H82 0.946227 0.672211 0.33328 0.055 Uiso calc U . R 1 . .
H H81 0.889109 0.696916 0.27694 0.055 Uiso calc U . R 1 . .
H H83 0.947427 0.629923 0.27224 0.055 Uiso calc U . R 1 . .
C C71 0.65056(14) 0.58243(9) 0.40196(9) 0.0268(4) Uani d . . . 1 . .
H H84 0.669559 0.605267 0.438719 0.04 Uiso calc U . R 1 . .
H H85 0.687448 0.542541 0.395467 0.04 Uiso calc U . R 1 . .
H H86 0.588311 0.568884 0.405848 0.04 Uiso calc U . R 1 . .
C C72 0.97803(12) 0.80245(10) 0.37884(9) 0.0240(4) Uani d . . . 1 . .
C C73 1.00569(12) 0.85925(10) 0.34842(9) 0.0247(4) Uani d . . . 1 . .
H H88 1.067198 0.86967 0.348025 0.03 Uiso calc U . R 1 . .
C C74 0.94741(12) 0.90194(9) 0.31830(9) 0.0222(4) Uani d . . . 1 . .
C C75 0.98267(12) 0.95823(10) 0.28396(9) 0.0264(4) Uani d . . . 1 . .
H H89 1.04434 0.959889 0.275281 0.032 Uiso calc U . R 1 . .
C C76 0.93034(12) 1.00712(10) 0.26462(9) 0.0265(4) Uani d . . . 1 . .
H H90 0.95384 1.042095 0.240369 0.032 Uiso calc U . R 1 . .
C C77 1.04312(13) 0.75584(11) 0.41053(10) 0.0300(4) Uani d . . . 1 . .
H H97 1.013826 0.711066 0.415226 0.036 Uiso calc U . R 1 . .
C C78 1.0655(3) 0.7817(2) 0.47235(13) 0.0827(14) Uani d . . . 1 . .
H H93 1.11091 0.752935 0.490476 0.124 Uiso calc U . R 1 . .
H H92 1.012032 0.781194 0.497389 0.124 Uiso calc U . R 1 . .
H H91 1.08796 0.827787 0.469322 0.124 Uiso calc U . R 1 . .
C C79 1.12808(16) 0.74554(15) 0.37556(12) 0.0468(6) Uani d . . . 1 . .
H H94 1.161577 0.787724 0.374403 0.07 Uiso calc U . R 1 . .
H H96 1.11379 0.731472 0.334564 0.07 Uiso calc U . R 1 . .
H H95 1.163906 0.710734 0.395069 0.07 Uiso calc U . R 1 . .
C C80 0.78296(14) 1.06160(11) 0.18077(10) 0.0318(4) Uani d . . . 1 . .
H H101 0.752272 1.021237 0.166497 0.048 Uiso calc U . R 1 . .
H H102 0.844936 1.060481 0.167517 0.048 Uiso calc U . R 1 . .
H H103 0.753814 1.10161 0.164376 0.048 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 . 1.383(2) ?
O1 C6 . 1.435(2) ?
O2 C19 . 1.379(2) ?
O2 C5 . 1.438(2) ?
O3 C27 . 1.210(3) ?
O4 C26 . 1.208(3) ?
O5 C46 . 1.383(2) ?
O5 C47 . 1.441(2) ?
O6 C57 . 1.374(2) ?
O6 C48 . 1.440(2) ?
O7 C61 . 1.217(2) ?
O8 C60 . 1.214(2) ?
C1 C30 . 1.515(3) ?
C1 C2 . 1.516(3) ?
C1 H20 . 0.99 ?
C1 H1 . 0.99 ?
C2 C3 . 1.549(3) ?
C2 H29 . 0.99 ?
C2 H28 . 0.99 ?
C3 C32 . 1.535(3) ?
C3 C31 . 1.537(3) ?
C3 C4 . 1.557(3) ?
C4 C5 . 1.532(2) ?
C4 C29 . 1.575(2) ?
C4 H21 . 1.0 ?
C5 C6 . 1.508(2) ?
C5 H33 . 1.0 ?
C6 C20 . 1.504(2) ?
C6 H9 . 1.0 ?
C7 C19 . 1.399(2) ?
C7 C8 . 1.402(2) ?
C8 C14 . 1.412(2) ?
C8 C9 . 1.550(2) ?
C9 C37 . 1.545(2) ?
C9 C39 . 1.545(2) ?
C9 C10 . 1.561(2) ?
C10 C16 . 1.504(2) ?
C10 C11 . 1.558(2) ?
C10 H6 . 1.0 ?
C11 C13 . 1.530(3) ?
C11 C12 . 1.531(3) ?
C11 C40 . 1.538(2) ?
C12 C38 . 1.522(3) ?
C12 H52 . 0.99 ?
C12 H2 . 0.99 ?
C13 H5 . 0.98 ?
C13 H3 . 0.98 ?
C13 H4 . 0.98 ?
C14 C17 . 1.394(2) ?
C14 C15 . 1.465(2) ?
C15 C16 . 1.329(3) ?
C15 H7 . 0.95 ?
C16 H8 . 0.95 ?
C17 C18 . 1.388(2) ?
C17 H41 . 0.95 ?
C18 C19 . 1.396(2) ?
C18 C34 . 1.523(2) ?
C20 C28 . 1.352(3) ?
C20 C21 . 1.464(3) ?
C21 C22 . 1.339(3) ?
C21 H10 . 0.95 ?
C22 C26 . 1.473(3) ?
C22 C23 . 1.512(3) ?
C23 C24 . 1.523(4) ?
C23 C25 . 1.528(4) ?
C23 H17 . 1.0 ?
C24 H11 . 0.98 ?
C24 H12 . 0.98 ?
C24 H13 . 0.98 ?
C25 H14 . 0.98 ?
C25 H15 . 0.98 ?
C25 H16 . 0.98 ?
C26 C27 . 1.558(3) ?
C27 C28 . 1.489(3) ?
C28 C29 . 1.530(3) ?
C29 C30 . 1.540(3) ?
C29 C33 . 1.549(3) ?
C30 H18 . 0.99 ?
C30 H19 . 0.99 ?
C31 H23 . 0.98 ?
C31 H22 . 0.98 ?
C31 H24 . 0.98 ?
C32 H26 . 0.98 ?
C32 H27 . 0.98 ?
C32 H25 . 0.98 ?
C33 H32 . 0.98 ?
C33 H31 . 0.98 ?
C33 H30 . 0.98 ?
C34 C35 . 1.526(3) ?
C34 C36 . 1.526(3) ?
C34 H40 . 1.0 ?
C35 H36 . 0.98 ?
C35 H34 . 0.98 ?
C35 H35 . 0.98 ?
C36 H38 . 0.98 ?
C36 H37 . 0.98 ?
C36 H39 . 0.98 ?
C37 C38 . 1.531(2) ?
C37 H45 . 0.99 ?
C37 H42 . 0.99 ?
C38 H43 . 0.99 ?
C38 H44 . 0.99 ?
C39 H47 . 0.98 ?
C39 H46 . 0.98 ?
C39 H48 . 0.98 ?
C40 H51 . 0.98 ?
C40 H50 . 0.98 ?
C40 H49 . 0.98 ?
C41 C42 . 1.538(3) ?
C41 H100 . 0.98 ?
C41 H99 . 0.98 ?
C41 H53 . 0.98 ?
C42 C53 . 1.535(3) ?
C42 C80 . 1.537(3) ?
C42 C43 . 1.559(2) ?
C43 C76 . 1.508(2) ?
C43 C44 . 1.565(2) ?
C43 H98 . 1.0 ?
C44 C55 . 1.545(2) ?
C44 C54 . 1.546(2) ?
C44 C45 . 1.549(2) ?
C45 C46 . 1.402(2) ?
C45 C74 . 1.417(2) ?
C46 C57 . 1.401(2) ?
C47 C58 . 1.510(2) ?
C47 C48 . 1.513(2) ?
C47 H63 . 1.0 ?
C48 C49 . 1.529(2) ?
C48 H87 . 1.0 ?
C49 C50 . 1.557(2) ?
C49 C67 . 1.570(3) ?
C49 H80 . 1.0 ?
C50 C70 . 1.535(3) ?
C50 C69 . 1.535(3) ?
C50 C51 . 1.536(3) ?
C51 C52 . 1.512(4) ?
C51 H76 . 0.99 ?
C51 H75 . 0.99 ?
C52 C68 . 1.527(3) ?
C52 H74 . 0.99 ?
C52 H54 . 0.99 ?
C53 C56 . 1.522(3) ?
C53 H55 . 0.99 ?
C53 H104 . 0.99 ?
C54 H58 . 0.98 ?
C54 H57 . 0.98 ?
C54 H56 . 0.98 ?
C55 C56 . 1.534(2) ?
C55 H59 . 0.99 ?
C55 H60 . 0.99 ?
C56 H61 . 0.99 ?
C56 H62 . 0.99 ?
C57 C72 . 1.400(3) ?
C58 C59 . 1.352(3) ?
C58 C66 . 1.468(2) ?
C59 C60 . 1.486(2) ?
C59 C67 . 1.529(3) ?
C60 C61 . 1.553(3) ?
C61 C62 . 1.469(3) ?
C62 C66 . 1.341(3) ?
C62 C63 . 1.512(3) ?
C63 C65 . 1.522(3) ?
C63 C64 . 1.530(3) ?
C63 H64 . 1.0 ?
C64 H65 . 0.98 ?
C64 H66 . 0.98 ?
C64 H67 . 0.98 ?
C65 H70 . 0.98 ?
C65 H69 . 0.98 ?
C65 H68 . 0.98 ?
C66 H71 . 0.95 ?
C67 C68 . 1.548(3) ?
C67 C71 . 1.551(3) ?
C68 H72 . 0.99 ?
C68 H73 . 0.99 ?
C69 H79 . 0.98 ?
C69 H77 . 0.98 ?
C69 H78 . 0.98 ?
C70 H82 . 0.98 ?
C70 H81 . 0.98 ?
C70 H83 . 0.98 ?
C71 H84 . 0.98 ?
C71 H85 . 0.98 ?
C71 H86 . 0.98 ?
C72 C73 . 1.382(3) ?
C72 C77 . 1.524(3) ?
C73 C74 . 1.394(3) ?
C73 H88 . 0.95 ?
C74 C75 . 1.457(3) ?
C75 C76 . 1.325(3) ?
C75 H89 . 0.95 ?
C76 H90 . 0.95 ?
C77 C78 . 1.509(4) ?
C77 C79 . 1.513(3) ?
C77 H97 . 1.0 ?
C78 H93 . 0.98 ?
C78 H92 . 0.98 ?
C78 H91 . 0.98 ?
C79 H94 . 0.98 ?
C79 H96 . 0.98 ?
C79 H95 . 0.98 ?
C80 H101 . 0.98 ?
C80 H102 . 0.98 ?
C80 H103 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 O1 C6 . . 112.83(13) ?
C19 O2 C5 . . 118.62(13) ?
C46 O5 C47 . . 114.44(13) ?
C57 O6 C48 . . 118.34(13) ?
C30 C1 C2 . . 111.49(16) ?
C30 C1 H20 . . 109.3 ?
C2 C1 H20 . . 109.3 ?
C30 C1 H1 . . 109.3 ?
C2 C1 H1 . . 109.3 ?
H20 C1 H1 . . 108.0 ?
C1 C2 C3 . . 114.86(17) ?
C1 C2 H29 . . 108.6 ?
C3 C2 H29 . . 108.6 ?
C1 C2 H28 . . 108.6 ?
C3 C2 H28 . . 108.6 ?
H29 C2 H28 . . 107.5 ?
C32 C3 C31 . . 107.40(17) ?
C32 C3 C2 . . 111.23(15) ?
C31 C3 C2 . . 105.71(17) ?
C32 C3 C4 . . 114.72(16) ?
C31 C3 C4 . . 110.00(14) ?
C2 C3 C4 . . 107.42(15) ?
C5 C4 C3 . . 117.60(15) ?
C5 C4 C29 . . 106.76(14) ?
C3 C4 C29 . . 116.03(14) ?
C5 C4 H21 . . 105.1 ?
C3 C4 H21 . . 105.1 ?
C29 C4 H21 . . 105.1 ?
O2 C5 C6 . . 108.63(13) ?
O2 C5 C4 . . 116.63(15) ?
C6 C5 C4 . . 108.94(14) ?
O2 C5 H33 . . 107.4 ?
C6 C5 H33 . . 107.4 ?
C4 C5 H33 . . 107.4 ?
O1 C6 C20 . . 105.68(14) ?
O1 C6 C5 . . 109.83(14) ?
C20 C6 C5 . . 113.23(14) ?
O1 C6 H9 . . 109.3 ?
C20 C6 H9 . . 109.3 ?
C5 C6 H9 . . 109.3 ?
O1 C7 C19 . . 117.98(15) ?
O1 C7 C8 . . 119.88(15) ?
C19 C7 C8 . . 122.13(16) ?
C7 C8 C14 . . 116.10(15) ?
C7 C8 C9 . . 125.82(15) ?
C14 C8 C9 . . 117.82(14) ?
C37 C9 C39 . . 109.51(15) ?
C37 C9 C8 . . 114.58(14) ?
C39 C9 C8 . . 105.42(13) ?
C37 C9 C10 . . 108.00(14) ?
C39 C9 C10 . . 113.58(14) ?
C8 C9 C10 . . 105.84(13) ?
C16 C10 C11 . . 113.24(14) ?
C16 C10 C9 . . 110.46(14) ?
C11 C10 C9 . . 117.94(14) ?
C16 C10 H6 . . 104.6 ?
C11 C10 H6 . . 104.6 ?
C9 C10 H6 . . 104.6 ?
C13 C11 C12 . . 110.71(16) ?
C13 C11 C40 . . 107.58(15) ?
C12 C11 C40 . . 107.38(16) ?
C13 C11 C10 . . 114.11(15) ?
C12 C11 C10 . . 108.59(14) ?
C40 C11 C10 . . 108.24(15) ?
C38 C12 C11 . . 112.61(16) ?
C38 C12 H52 . . 109.1 ?
C11 C12 H52 . . 109.1 ?
C38 C12 H2 . . 109.1 ?
C11 C12 H2 . . 109.1 ?
H52 C12 H2 . . 107.8 ?
C11 C13 H5 . . 109.5 ?
C11 C13 H3 . . 109.5 ?
H5 C13 H3 . . 109.5 ?
C11 C13 H4 . . 109.5 ?
H5 C13 H4 . . 109.5 ?
H3 C13 H4 . . 109.5 ?
C17 C14 C8 . . 121.03(16) ?
C17 C14 C15 . . 119.61(16) ?
C8 C14 C15 . . 119.26(15) ?
C16 C15 C14 . . 120.76(16) ?
C16 C15 H7 . . 119.6 ?
C14 C15 H7 . . 119.6 ?
C15 C16 C10 . . 120.17(16) ?
C15 C16 H8 . . 119.9 ?
C10 C16 H8 . . 119.9 ?
C18 C17 C14 . . 122.69(16) ?
C18 C17 H41 . . 118.7 ?
C14 C17 H41 . . 118.7 ?
C17 C18 C19 . . 116.64(16) ?
C17 C18 C34 . . 122.20(16) ?
C19 C18 C34 . . 121.03(16) ?
O2 C19 C18 . . 116.33(15) ?
O2 C19 C7 . . 122.30(15) ?
C18 C19 C7 . . 121.37(16) ?
C28 C20 C21 . . 124.35(17) ?
C28 C20 C6 . . 121.48(17) ?
C21 C20 C6 . . 114.16(16) ?
C22 C21 C20 . . 125.10(19) ?
C22 C21 H10 . . 117.5 ?
C20 C21 H10 . . 117.5 ?
C21 C22 C26 . . 116.34(18) ?
C21 C22 C23 . . 125.3(2) ?
C26 C22 C23 . . 118.33(18) ?
C22 C23 C24 . . 113.26(19) ?
C22 C23 C25 . . 108.8(2) ?
C24 C23 C25 . . 110.6(2) ?
C22 C23 H17 . . 108.0 ?
C24 C23 H17 . . 108.0 ?
C25 C23 H17 . . 108.0 ?
C23 C24 H11 . . 109.5 ?
C23 C24 H12 . . 109.5 ?
H11 C24 H12 . . 109.5 ?
C23 C24 H13 . . 109.5 ?
H11 C24 H13 . . 109.5 ?
H12 C24 H13 . . 109.5 ?
C23 C25 H14 . . 109.5 ?
C23 C25 H15 . . 109.5 ?
H14 C25 H15 . . 109.5 ?
C23 C25 H16 . . 109.5 ?
H14 C25 H16 . . 109.5 ?
H15 C25 H16 . . 109.5 ?
O4 C26 C22 . . 123.2(2) ?
O4 C26 C27 . . 117.8(2) ?
C22 C26 C27 . . 119.03(17) ?
O3 C27 C28 . . 124.7(2) ?
O3 C27 C26 . . 116.14(18) ?
C28 C27 C26 . . 119.09(17) ?
C20 C28 C27 . . 115.49(18) ?
C20 C28 C29 . . 123.87(16) ?
C27 C28 C29 . . 120.40(16) ?
C28 C29 C30 . . 109.96(15) ?
C28 C29 C33 . . 105.98(15) ?
C30 C29 C33 . . 109.13(15) ?
C28 C29 C4 . . 108.51(14) ?
C30 C29 C4 . . 108.11(15) ?
C33 C29 C4 . . 115.09(15) ?
C1 C30 C29 . . 111.98(16) ?
C1 C30 H18 . . 109.2 ?
C29 C30 H18 . . 109.2 ?
C1 C30 H19 . . 109.2 ?
C29 C30 H19 . . 109.2 ?
H18 C30 H19 . . 107.9 ?
C3 C31 H23 . . 109.5 ?
C3 C31 H22 . . 109.5 ?
H23 C31 H22 . . 109.5 ?
C3 C31 H24 . . 109.5 ?
H23 C31 H24 . . 109.5 ?
H22 C31 H24 . . 109.5 ?
C3 C32 H26 . . 109.5 ?
C3 C32 H27 . . 109.5 ?
H26 C32 H27 . . 109.5 ?
C3 C32 H25 . . 109.5 ?
H26 C32 H25 . . 109.5 ?
H27 C32 H25 . . 109.5 ?
C29 C33 H32 . . 109.5 ?
C29 C33 H31 . . 109.5 ?
H32 C33 H31 . . 109.5 ?
C29 C33 H30 . . 109.5 ?
H32 C33 H30 . . 109.5 ?
H31 C33 H30 . . 109.5 ?
C18 C34 C35 . . 113.04(16) ?
C18 C34 C36 . . 109.87(15) ?
C35 C34 C36 . . 110.20(17) ?
C18 C34 H40 . . 107.8 ?
C35 C34 H40 . . 107.8 ?
C36 C34 H40 . . 107.8 ?
C34 C35 H36 . . 109.5 ?
C34 C35 H34 . . 109.5 ?
H36 C35 H34 . . 109.5 ?
C34 C35 H35 . . 109.5 ?
H36 C35 H35 . . 109.5 ?
H34 C35 H35 . . 109.5 ?
C34 C36 H38 . . 109.5 ?
C34 C36 H37 . . 109.5 ?
H38 C36 H37 . . 109.5 ?
C34 C36 H39 . . 109.5 ?
H38 C36 H39 . . 109.5 ?
H37 C36 H39 . . 109.5 ?
C38 C37 C9 . . 113.10(15) ?
C38 C37 H45 . . 109.0 ?
C9 C37 H45 . . 109.0 ?
C38 C37 H42 . . 109.0 ?
C9 C37 H42 . . 109.0 ?
H45 C37 H42 . . 107.8 ?
C12 C38 C37 . . 110.74(16) ?
C12 C38 H43 . . 109.5 ?
C37 C38 H43 . . 109.5 ?
C12 C38 H44 . . 109.5 ?
C37 C38 H44 . . 109.5 ?
H43 C38 H44 . . 108.1 ?
C9 C39 H47 . . 109.5 ?
C9 C39 H46 . . 109.5 ?
H47 C39 H46 . . 109.5 ?
C9 C39 H48 . . 109.5 ?
H47 C39 H48 . . 109.5 ?
H46 C39 H48 . . 109.5 ?
C11 C40 H51 . . 109.5 ?
C11 C40 H50 . . 109.5 ?
H51 C40 H50 . . 109.5 ?
C11 C40 H49 . . 109.5 ?
H51 C40 H49 . . 109.5 ?
H50 C40 H49 . . 109.5 ?
C42 C41 H100 . . 109.5 ?
C42 C41 H99 . . 109.5 ?
H100 C41 H99 . . 109.5 ?
C42 C41 H53 . . 109.5 ?
H100 C41 H53 . . 109.5 ?
H99 C41 H53 . . 109.5 ?
C53 C42 C80 . . 110.46(17) ?
C53 C42 C41 . . 107.11(17) ?
C80 C42 C41 . . 107.66(17) ?
C53 C42 C43 . . 108.64(15) ?
C80 C42 C43 . . 114.36(16) ?
C41 C42 C43 . . 108.34(16) ?
C76 C43 C42 . . 113.10(15) ?
C76 C43 C44 . . 111.06(15) ?
C42 C43 C44 . . 117.54(14) ?
C76 C43 H98 . . 104.5 ?
C42 C43 H98 . . 104.5 ?
C44 C43 H98 . . 104.5 ?
C55 C44 C54 . . 110.54(14) ?
C55 C44 C45 . . 114.20(14) ?
C54 C44 C45 . . 104.12(14) ?
C55 C44 C43 . . 107.01(14) ?
C54 C44 C43 . . 113.97(15) ?
C45 C44 C43 . . 107.13(14) ?
C46 C45 C74 . . 116.09(16) ?
C46 C45 C44 . . 124.64(15) ?
C74 C45 C44 . . 118.59(16) ?
O5 C46 C57 . . 118.85(15) ?
O5 C46 C45 . . 118.96(15) ?
C57 C46 C45 . . 122.08(16) ?
O5 C47 C58 . . 105.43(13) ?
O5 C47 C48 . . 109.71(14) ?
C58 C47 C48 . . 112.69(15) ?
O5 C47 H63 . . 109.6 ?
C58 C47 H63 . . 109.6 ?
C48 C47 H63 . . 109.6 ?
O6 C48 C47 . . 108.64(14) ?
O6 C48 C49 . . 116.71(14) ?
C47 C48 C49 . . 108.72(14) ?
O6 C48 H87 . . 107.5 ?
C47 C48 H87 . . 107.5 ?
C49 C48 H87 . . 107.5 ?
C48 C49 C50 . . 117.17(16) ?
C48 C49 C67 . . 106.92(14) ?
C50 C49 C67 . . 116.62(15) ?
C48 C49 H80 . . 104.9 ?
C50 C49 H80 . . 104.9 ?
C67 C49 H80 . . 104.9 ?
C70 C50 C69 . . 107.55(18) ?
C70 C50 C51 . . 105.38(18) ?
C69 C50 C51 . . 110.95(17) ?
C70 C50 C49 . . 109.85(15) ?
C69 C50 C49 . . 114.52(17) ?
C51 C50 C49 . . 108.21(17) ?
C52 C51 C50 . . 114.87(18) ?
C52 C51 H76 . . 108.6 ?
C50 C51 H76 . . 108.6 ?
C52 C51 H75 . . 108.6 ?
C50 C51 H75 . . 108.6 ?
H76 C51 H75 . . 107.5 ?
C51 C52 C68 . . 110.76(17) ?
C51 C52 H74 . . 109.5 ?
C68 C52 H74 . . 109.5 ?
C51 C52 H54 . . 109.5 ?
C68 C52 H54 . . 109.5 ?
H74 C52 H54 . . 108.1 ?
C56 C53 C42 . . 112.98(15) ?
C56 C53 H55 . . 109.0 ?
C42 C53 H55 . . 109.0 ?
C56 C53 H104 . . 109.0 ?
C42 C53 H104 . . 109.0 ?
H55 C53 H104 . . 107.8 ?
C44 C54 H58 . . 109.5 ?
C44 C54 H57 . . 109.5 ?
H58 C54 H57 . . 109.5 ?
C44 C54 H56 . . 109.5 ?
H58 C54 H56 . . 109.5 ?
H57 C54 H56 . . 109.5 ?
C56 C55 C44 . . 112.52(14) ?
C56 C55 H59 . . 109.1 ?
C44 C55 H59 . . 109.1 ?
C56 C55 H60 . . 109.1 ?
C44 C55 H60 . . 109.1 ?
H59 C55 H60 . . 107.8 ?
C53 C56 C55 . . 111.62(15) ?
C53 C56 H61 . . 109.3 ?
C55 C56 H61 . . 109.3 ?
C53 C56 H62 . . 109.3 ?
C55 C56 H62 . . 109.3 ?
H61 C56 H62 . . 108.0 ?
O6 C57 C72 . . 116.79(16) ?
O6 C57 C46 . . 121.86(16) ?
C72 C57 C46 . . 121.33(17) ?
C59 C58 C66 . . 123.97(16) ?
C59 C58 C47 . . 121.63(16) ?
C66 C58 C47 . . 114.40(15) ?
C58 C59 C60 . . 116.14(17) ?
C58 C59 C67 . . 124.00(16) ?
C60 C59 C67 . . 119.74(16) ?
O8 C60 C59 . . 124.30(18) ?
O8 C60 C61 . . 116.59(17) ?
C59 C60 C61 . . 119.06(16) ?
O7 C61 C62 . . 123.55(19) ?
O7 C61 C60 . . 117.65(18) ?
C62 C61 C60 . . 118.80(16) ?
C66 C62 C61 . . 117.03(17) ?
C66 C62 C63 . . 125.31(18) ?
C61 C62 C63 . . 117.64(16) ?
C62 C63 C65 . . 112.86(16) ?
C62 C63 C64 . . 109.63(17) ?
C65 C63 C64 . . 111.2(2) ?
C62 C63 H64 . . 107.7 ?
C65 C63 H64 . . 107.7 ?
C64 C63 H64 . . 107.7 ?
C63 C64 H65 . . 109.5 ?
C63 C64 H66 . . 109.5 ?
H65 C64 H66 . . 109.5 ?
C63 C64 H67 . . 109.5 ?
H65 C64 H67 . . 109.5 ?
H66 C64 H67 . . 109.5 ?
C63 C65 H70 . . 109.5 ?
C63 C65 H69 . . 109.5 ?
H70 C65 H69 . . 109.5 ?
C63 C65 H68 . . 109.5 ?
H70 C65 H68 . . 109.5 ?
H69 C65 H68 . . 109.5 ?
C62 C66 C58 . . 124.64(17) ?
C62 C66 H71 . . 117.7 ?
C58 C66 H71 . . 117.7 ?
C59 C67 C68 . . 110.42(15) ?
C59 C67 C71 . . 106.62(15) ?
C68 C67 C71 . . 108.85(15) ?
C59 C67 C49 . . 107.78(14) ?
C68 C67 C49 . . 107.71(16) ?
C71 C67 C49 . . 115.44(16) ?
C52 C68 C67 . . 112.09(17) ?
C52 C68 H72 . . 109.2 ?
C67 C68 H72 . . 109.2 ?
C52 C68 H73 . . 109.2 ?
C67 C68 H73 . . 109.2 ?
H72 C68 H73 . . 107.9 ?
C50 C69 H79 . . 109.5 ?
C50 C69 H77 . . 109.5 ?
H79 C69 H77 . . 109.5 ?
C50 C69 H78 . . 109.5 ?
H79 C69 H78 . . 109.5 ?
H77 C69 H78 . . 109.5 ?
C50 C70 H82 . . 109.5 ?
C50 C70 H81 . . 109.5 ?
H82 C70 H81 . . 109.5 ?
C50 C70 H83 . . 109.5 ?
H82 C70 H83 . . 109.5 ?
H81 C70 H83 . . 109.5 ?
C67 C71 H84 . . 109.5 ?
C67 C71 H85 . . 109.5 ?
H84 C71 H85 . . 109.5 ?
C67 C71 H86 . . 109.5 ?
H84 C71 H86 . . 109.5 ?
H85 C71 H86 . . 109.5 ?
C73 C72 C57 . . 116.64(17) ?
C73 C72 C77 . . 122.08(17) ?
C57 C72 C77 . . 121.25(18) ?
C72 C73 C74 . . 122.99(17) ?
C72 C73 H88 . . 118.5 ?
C74 C73 H88 . . 118.5 ?
C73 C74 C45 . . 120.79(17) ?
C73 C74 C75 . . 119.45(17) ?
C45 C74 C75 . . 119.70(17) ?
C76 C75 C74 . . 121.23(17) ?
C76 C75 H89 . . 119.4 ?
C74 C75 H89 . . 119.4 ?
C75 C76 C43 . . 119.81(17) ?
C75 C76 H90 . . 120.1 ?
C43 C76 H90 . . 120.1 ?
C78 C77 C79 . . 109.1(2) ?
C78 C77 C72 . . 111.08(19) ?
C79 C77 C72 . . 112.85(18) ?
C78 C77 H97 . . 107.9 ?
C79 C77 H97 . . 107.9 ?
C72 C77 H97 . . 107.9 ?
C77 C78 H93 . . 109.5 ?
C77 C78 H92 . . 109.5 ?
H93 C78 H92 . . 109.5 ?
C77 C78 H91 . . 109.5 ?
H93 C78 H91 . . 109.5 ?
H92 C78 H91 . . 109.5 ?
C77 C79 H94 . . 109.5 ?
C77 C79 H96 . . 109.5 ?
H94 C79 H96 . . 109.5 ?
C77 C79 H95 . . 109.5 ?
H94 C79 H95 . . 109.5 ?
H96 C79 H95 . . 109.5 ?
C42 C80 H101 . . 109.5 ?
C42 C80 H102 . . 109.5 ?
H101 C80 H102 . . 109.5 ?
C42 C80 H103 . . 109.5 ?
H101 C80 H103 . . 109.5 ?
H102 C80 H103 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C30 C1 C2 C3 . . . . 56.4(2) ?
C1 C2 C3 C32 . . . . 75.3(2) ?
C1 C2 C3 C31 . . . . -168.40(16) ?
C1 C2 C3 C4 . . . . -51.0(2) ?
C32 C3 C4 C5 . . . . 54.7(2) ?
C31 C3 C4 C5 . . . . -66.5(2) ?
C2 C3 C4 C5 . . . . 178.90(15) ?
C32 C3 C4 C29 . . . . -73.4(2) ?
C31 C3 C4 C29 . . . . 165.37(16) ?
C2 C3 C4 C29 . . . . 50.8(2) ?
C19 O2 C5 C6 . . . . -31.0(2) ?
C19 O2 C5 C4 . . . . 92.48(18) ?
C3 C4 C5 O2 . . . . 34.6(2) ?
C29 C4 C5 O2 . . . . 167.01(13) ?
C3 C4 C5 C6 . . . . 157.95(15) ?
C29 C4 C5 C6 . . . . -69.63(17) ?
C7 O1 C6 C20 . . . . 178.61(14) ?
C7 O1 C6 C5 . . . . -58.93(17) ?
O2 C5 C6 O1 . . . . 58.13(17) ?
C4 C5 C6 O1 . . . . -69.88(17) ?
O2 C5 C6 C20 . . . . 175.99(14) ?
C4 C5 C6 C20 . . . . 48.0(2) ?
C6 O1 C7 C19 . . . . 30.5(2) ?
C6 O1 C7 C8 . . . . -150.18(15) ?
O1 C7 C8 C14 . . . . -177.65(15) ?
C19 C7 C8 C14 . . . . 1.7(2) ?
O1 C7 C8 C9 . . . . -3.6(3) ?
C19 C7 C8 C9 . . . . 175.68(16) ?
C7 C8 C9 C37 . . . . 23.8(2) ?
C14 C8 C9 C37 . . . . -162.26(15) ?
C7 C8 C9 C39 . . . . -96.68(19) ?
C14 C8 C9 C39 . . . . 77.26(18) ?
C7 C8 C9 C10 . . . . 142.69(17) ?
C14 C8 C9 C10 . . . . -43.38(19) ?
C37 C9 C10 C16 . . . . 179.09(14) ?
C39 C9 C10 C16 . . . . -59.24(19) ?
C8 C9 C10 C16 . . . . 55.94(18) ?
C37 C9 C10 C11 . . . . -48.48(19) ?
C39 C9 C10 C11 . . . . 73.2(2) ?
C8 C9 C10 C11 . . . . -171.63(15) ?
C16 C10 C11 C13 . . . . 56.7(2) ?
C9 C10 C11 C13 . . . . -74.5(2) ?
C16 C10 C11 C12 . . . . -179.34(15) ?
C9 C10 C11 C12 . . . . 49.5(2) ?
C16 C10 C11 C40 . . . . -63.1(2) ?
C9 C10 C11 C40 . . . . 165.75(16) ?
C13 C11 C12 C38 . . . . 73.0(2) ?
C40 C11 C12 C38 . . . . -169.82(16) ?
C10 C11 C12 C38 . . . . -53.0(2) ?
C7 C8 C14 C17 . . . . -0.4(2) ?
C9 C8 C14 C17 . . . . -174.89(15) ?
C7 C8 C14 C15 . . . . -176.74(16) ?
C9 C8 C14 C15 . . . . 8.7(2) ?
C17 C14 C15 C16 . . . . -160.32(18) ?
C8 C14 C15 C16 . . . . 16.1(3) ?
C14 C15 C16 C10 . . . . -0.2(3) ?
C11 C10 C16 C15 . . . . -172.38(17) ?
C9 C10 C16 C15 . . . . -37.6(2) ?
C8 C14 C17 C18 . . . . -1.4(3) ?
C15 C14 C17 C18 . . . . 174.98(17) ?
C14 C17 C18 C19 . . . . 1.8(3) ?
C14 C17 C18 C34 . . . . -174.05(17) ?
C5 O2 C19 C18 . . . . -176.41(15) ?
C5 O2 C19 C7 . . . . 3.7(2) ?
C17 C18 C19 O2 . . . . 179.67(15) ?
C34 C18 C19 O2 . . . . -4.4(2) ?
C17 C18 C19 C7 . . . . -0.5(3) ?
C34 C18 C19 C7 . . . . 175.42(16) ?
O1 C7 C19 O2 . . . . -2.1(2) ?
C8 C7 C19 O2 . . . . 178.57(16) ?
O1 C7 C19 C18 . . . . 178.04(16) ?
C8 C7 C19 C18 . . . . -1.3(3) ?
O1 C6 C20 C28 . . . . 108.11(19) ?
C5 C6 C20 C28 . . . . -12.1(2) ?
O1 C6 C20 C21 . . . . -71.28(19) ?
C5 C6 C20 C21 . . . . 168.46(15) ?
C28 C20 C21 C22 . . . . 2.3(3) ?
C6 C20 C21 C22 . . . . -178.31(19) ?
C20 C21 C22 C26 . . . . 3.5(3) ?
C20 C21 C22 C23 . . . . -174.98(19) ?
C21 C22 C23 C24 . . . . -15.1(3) ?
C26 C22 C23 C24 . . . . 166.4(2) ?
C21 C22 C23 C25 . . . . 108.3(3) ?
C26 C22 C23 C25 . . . . -70.2(3) ?
C21 C22 C26 O4 . . . . 175.0(2) ?
C23 C22 C26 O4 . . . . -6.4(3) ?
C21 C22 C26 C27 . . . . -2.8(3) ?
C23 C22 C26 C27 . . . . 175.80(19) ?
O4 C26 C27 O3 . . . . -3.8(3) ?
C22 C26 C27 O3 . . . . 174.1(2) ?
O4 C26 C27 C28 . . . . 179.1(2) ?
C22 C26 C27 C28 . . . . -3.0(3) ?
C21 C20 C28 C27 . . . . -8.1(3) ?
C6 C20 C28 C27 . . . . 172.54(17) ?
C21 C20 C28 C29 . . . . 177.45(17) ?
C6 C20 C28 C29 . . . . -1.9(3) ?
O3 C27 C28 C20 . . . . -168.7(2) ?
C26 C27 C28 C20 . . . . 8.2(3) ?
O3 C27 C28 C29 . . . . 6.0(3) ?
C26 C27 C28 C29 . . . . -177.22(17) ?
C20 C28 C29 C30 . . . . -137.75(19) ?
C27 C28 C29 C30 . . . . 48.1(2) ?
C20 C28 C29 C33 . . . . 104.4(2) ?
C27 C28 C29 C33 . . . . -69.7(2) ?
C20 C28 C29 C4 . . . . -19.7(2) ?
C27 C28 C29 C4 . . . . 166.14(16) ?
C5 C4 C29 C28 . . . . 53.57(18) ?
C3 C4 C29 C28 . . . . -173.15(15) ?
C5 C4 C29 C30 . . . . 172.80(14) ?
C3 C4 C29 C30 . . . . -53.9(2) ?
C5 C4 C29 C33 . . . . -64.93(19) ?
C3 C4 C29 C33 . . . . 68.3(2) ?
C2 C1 C30 C29 . . . . -57.9(2) ?
C28 C29 C30 C1 . . . . 173.52(16) ?
C33 C29 C30 C1 . . . . -70.6(2) ?
C4 C29 C30 C1 . . . . 55.2(2) ?
C17 C18 C34 C35 . . . . -51.7(2) ?
C19 C18 C34 C35 . . . . 132.63(19) ?
C17 C18 C34 C36 . . . . 71.8(2) ?
C19 C18 C34 C36 . . . . -103.8(2) ?
C39 C9 C37 C38 . . . . -72.72(19) ?
C8 C9 C37 C38 . . . . 169.09(15) ?
C10 C9 C37 C38 . . . . 51.4(2) ?
C11 C12 C38 C37 . . . . 59.6(2) ?
C9 C37 C38 C12 . . . . -59.0(2) ?
C53 C42 C43 C76 . . . . -177.70(16) ?
C80 C42 C43 C76 . . . . 58.4(2) ?
C41 C42 C43 C76 . . . . -61.7(2) ?
C53 C42 C43 C44 . . . . 50.8(2) ?
C80 C42 C43 C44 . . . . -73.1(2) ?
C41 C42 C43 C44 . . . . 166.80(17) ?
C76 C43 C44 C55 . . . . 175.66(15) ?
C42 C43 C44 C55 . . . . -51.9(2) ?
C76 C43 C44 C54 . . . . -61.8(2) ?
C42 C43 C44 C54 . . . . 70.6(2) ?
C76 C43 C44 C45 . . . . 52.78(19) ?
C42 C43 C44 C45 . . . . -174.76(15) ?
C55 C44 C45 C46 . . . . 35.0(2) ?
C54 C44 C45 C46 . . . . -85.6(2) ?
C43 C44 C45 C46 . . . . 153.33(17) ?
C55 C44 C45 C74 . . . . -154.78(16) ?
C54 C44 C45 C74 . . . . 84.58(19) ?
C43 C44 C45 C74 . . . . -36.5(2) ?
C47 O5 C46 C57 . . . . 26.1(2) ?
C47 O5 C46 C45 . . . . -157.64(15) ?
C74 C45 C46 O5 . . . . -173.32(16) ?
C44 C45 C46 O5 . . . . -2.9(3) ?
C74 C45 C46 C57 . . . . 2.8(3) ?
C44 C45 C46 C57 . . . . 173.26(16) ?
C46 O5 C47 C58 . . . . -175.49(14) ?
C46 O5 C47 C48 . . . . -53.89(18) ?
C57 O6 C48 C47 . . . . -37.0(2) ?
C57 O6 C48 C49 . . . . 86.27(19) ?
O5 C47 C48 O6 . . . . 58.25(18) ?
C58 C47 C48 O6 . . . . 175.39(14) ?
O5 C47 C48 C49 . . . . -69.71(17) ?
C58 C47 C48 C49 . . . . 47.43(19) ?
O6 C48 C49 C50 . . . . 33.0(2) ?
C47 C48 C49 C50 . . . . 156.30(15) ?
O6 C48 C49 C67 . . . . 166.08(14) ?
C47 C48 C49 C67 . . . . -70.67(17) ?
C48 C49 C50 C70 . . . . -67.2(2) ?
C67 C49 C50 C70 . . . . 164.22(17) ?
C48 C49 C50 C69 . . . . 53.9(2) ?
C67 C49 C50 C69 . . . . -74.6(2) ?
C48 C49 C50 C51 . . . . 178.21(16) ?
C67 C49 C50 C51 . . . . 49.7(2) ?
C70 C50 C51 C52 . . . . -168.30(17) ?
C69 C50 C51 C52 . . . . 75.6(2) ?
C49 C50 C51 C52 . . . . -50.8(2) ?
C50 C51 C52 C68 . . . . 57.0(2) ?
C80 C42 C53 C56 . . . . 75.1(2) ?
C41 C42 C53 C56 . . . . -167.92(17) ?
C43 C42 C53 C56 . . . . -51.1(2) ?
C54 C44 C55 C56 . . . . -70.84(19) ?
C45 C44 C55 C56 . . . . 172.16(15) ?
C43 C44 C55 C56 . . . . 53.79(19) ?
C42 C53 C56 C55 . . . . 57.2(2) ?
C44 C55 C56 C53 . . . . -59.1(2) ?
C48 O6 C57 C72 . . . . -168.23(16) ?
C48 O6 C57 C46 . . . . 10.0(2) ?
O5 C46 C57 O6 . . . . -2.9(3) ?
C45 C46 C57 O6 . . . . -179.02(16) ?
O5 C46 C57 C72 . . . . 175.32(16) ?
C45 C46 C57 C72 . . . . -0.9(3) ?
O5 C47 C58 C59 . . . . 108.08(18) ?
C48 C47 C58 C59 . . . . -11.6(2) ?
O5 C47 C58 C66 . . . . -72.22(17) ?
C48 C47 C58 C66 . . . . 168.13(15) ?
C66 C58 C59 C60 . . . . -5.4(3) ?
C47 C58 C59 C60 . . . . 174.30(16) ?
C66 C58 C59 C67 . . . . 178.75(16) ?
C47 C58 C59 C67 . . . . -1.6(3) ?
C58 C59 C60 O8 . . . . -170.00(19) ?
C67 C59 C60 O8 . . . . 6.1(3) ?
C58 C59 C60 C61 . . . . 7.2(3) ?
C67 C59 C60 C61 . . . . -176.75(16) ?
O8 C60 C61 O7 . . . . -8.3(3) ?
C59 C60 C61 O7 . . . . 174.26(19) ?
O8 C60 C61 C62 . . . . 171.60(18) ?
C59 C60 C61 C62 . . . . -5.8(3) ?
O7 C61 C62 C66 . . . . -177.9(2) ?
C60 C61 C62 C66 . . . . 2.1(3) ?
O7 C61 C62 C63 . . . . 3.7(3) ?
C60 C61 C62 C63 . . . . -176.20(16) ?
C66 C62 C63 C65 . . . . 28.8(3) ?
C61 C62 C63 C65 . . . . -153.04(19) ?
C66 C62 C63 C64 . . . . -95.7(2) ?
C61 C62 C63 C64 . . . . 82.5(2) ?
C61 C62 C66 C58 . . . . -0.1(3) ?
C63 C62 C66 C58 . . . . 178.15(17) ?
C59 C58 C66 C62 . . . . 1.8(3) ?
C47 C58 C66 C62 . . . . -177.87(17) ?
C58 C59 C67 C68 . . . . -138.22(18) ?
C60 C59 C67 C68 . . . . 46.0(2) ?
C58 C59 C67 C71 . . . . 103.7(2) ?
C60 C59 C67 C71 . . . . -72.1(2) ?
C58 C59 C67 C49 . . . . -20.8(2) ?
C60 C59 C67 C49 . . . . 163.44(16) ?
C48 C49 C67 C59 . . . . 55.09(17) ?
C50 C49 C67 C59 . . . . -171.58(15) ?
C48 C49 C67 C68 . . . . 174.24(14) ?
C50 C49 C67 C68 . . . . -52.4(2) ?
C48 C49 C67 C71 . . . . -63.93(18) ?
C50 C49 C67 C71 . . . . 69.4(2) ?
C51 C52 C68 C67 . . . . -58.8(2) ?
C59 C67 C68 C52 . . . . 172.49(16) ?
C71 C67 C68 C52 . . . . -70.8(2) ?
C49 C67 C68 C52 . . . . 55.0(2) ?
O6 C57 C72 C73 . . . . 177.22(17) ?
C46 C57 C72 C73 . . . . -1.0(3) ?
O6 C57 C72 C77 . . . . -0.9(3) ?
C46 C57 C72 C77 . . . . -179.14(18) ?
C57 C72 C73 C74 . . . . 0.8(3) ?
C77 C72 C73 C74 . . . . 178.91(19) ?
C72 C73 C74 C45 . . . . 1.3(3) ?
C72 C73 C74 C75 . . . . -175.87(19) ?
C46 C45 C74 C73 . . . . -3.0(3) ?
C44 C45 C74 C73 . . . . -174.06(17) ?
C46 C45 C74 C75 . . . . 174.11(17) ?
C44 C45 C74 C75 . . . . 3.1(3) ?
C73 C74 C75 C76 . . . . -166.6(2) ?
C45 C74 C75 C76 . . . . 16.2(3) ?
C74 C75 C76 C43 . . . . 3.6(3) ?
C42 C43 C76 C75 . . . . -174.20(19) ?
C44 C43 C76 C75 . . . . -39.5(3) ?
C73 C72 C77 C78 . . . . 83.5(3) ?
C57 C72 C77 C78 . . . . -98.5(3) ?
C73 C72 C77 C79 . . . . -39.4(3) ?
C57 C72 C77 C79 . . . . 138.6(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C47 H63 O4 2_566 1.00 2.47 3.350(2) 146.5 ?
C49 H80 O5 . 1.00 2.46 2.963(2) 110.4 ?



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2322212'
loop_
_audit_author_name
_audit_author_address
'wenchao tu'
;South China University of Technology
China
;
_audit_update_record             
;
2024-01-08 deposited with the CCDC.	2024-05-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_diffrn_source_power             0.05500000000000001
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C20 H28 O4'
_chemical_formula_moiety         'C20 H28 O4'
_exptl_crystal_colour_primary    brown
_chemical_formula_weight         332.42
_chemical_melting_point          ?
_chemical_absolute_configuration ad
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C35(H35), C10(H10), C36(H36), C37(H37), C12(H12), C11(H11), C2(H2), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C33(H33A,H33B), C14(H14A,H14B), C31(H31A,H31B), C16(H16A,
 H16B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C), C1(H1A,H1B,H1C), C18(H18A,H18B,
 H18C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C19(H19A,H19B,H19C), C3(H3A,
 H3B,H3C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O7(H7), O4(H4), O8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P  21'
_space_group_name_Hall           'P 2yb'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9873(6)
_cell_length_b                   8.1607(5)
_cell_length_c                   21.7714(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.242(2)
_cell_angle_gamma                90
_cell_volume                     1756.11(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      4.47
_cell_measurement_theta_max      77.77
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0633 after correction.
The Ratio of minimum to maximum transmission is 0.8193.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.922
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            52658
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         77.761
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             7238
_reflns_number_gt                7016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    0.963
_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       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0459P)²+0.2933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7238
_refine_ls_number_parameters     447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_abs_structure_details 
;
 Flack x determined using 3065 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'

_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_
_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
O3 O 0.41919(11) 0.59099(14) 0.01311(5) 0.0179(2) Uani 1 1 d . . . . .
H3 H 0.404905 0.685770 0.025752 0.027 Uiso 1 1 calc R U . . .
O7 O 0.41248(11) 0.53726(14) 0.50709(5) 0.0177(2) Uani 1 1 d . . . . .
H7 H 0.398225 0.633788 0.517881 0.027 Uiso 1 1 calc R U . . .
O6 O 0.30974(12) -0.14617(14) 0.49738(6) 0.0197(3) Uani 1 1 d . . . . .
O5 O 0.43301(12) -0.14491(15) 0.61391(6) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.43150(12) -0.10373(15) 0.11258(6) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.19086(13) 0.66118(15) -0.08368(6) 0.0238(3) Uani 1 1 d . . . . .
H4 H 0.246961 0.730371 -0.067059 0.036 Uiso 1 1 calc R U . . .
O2 O 0.30699(13) -0.09337(15) -0.00277(6) 0.0226(3) Uani 1 1 d . . . . .
O8 O 0.18003(12) 0.60329(14) 0.41076(5) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.239250 0.673268 0.423476 0.032 Uiso 1 1 calc R U . . .
C29 C 0.39721(16) -0.0129(2) 0.59123(7) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.40450(15) 0.0314(2) 0.09034(7) 0.0168(3) Uani 1 1 d . . . . .
C28 C 0.32154(15) -0.0137(2) 0.52305(7) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.44460(16) 0.1856(2) 0.12203(7) 0.0177(3) Uani 1 1 d . . . . .
C24 C 0.41965(16) 0.1447(2) 0.62347(7) 0.0167(3) Uani 1 1 d . . . . .
C27 C 0.27109(15) 0.1421(2) 0.49433(7) 0.0143(3) Uani 1 1 d . . . . .
C26 C 0.31440(15) 0.2801(2) 0.52539(7) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.27330(15) 0.19584(19) -0.00287(7) 0.0143(3) Uani 1 1 d . . . . .
C15 C -0.03864(17) 0.0906(2) -0.12558(8) 0.0217(3) Uani 1 1 d . . . . .
H15A H 0.006480 0.062627 -0.161832 0.026 Uiso 1 1 calc R U . . .
H15B H -0.112839 0.011077 -0.123724 0.026 Uiso 1 1 calc R U . . .
C8 C 0.32287(15) 0.0375(2) 0.02385(7) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.32235(15) 0.33072(19) 0.02895(7) 0.0141(3) Uani 1 1 d . . . . .
C25 C 0.38520(16) 0.2797(2) 0.58970(7) 0.0166(3) Uani 1 1 d . . . . .
H25 H 0.408113 0.382793 0.608614 0.020 Uiso 1 1 calc R U . . .
C35 C 0.11418(15) 0.31589(19) 0.42055(7) 0.0143(3) Uani 1 1 d . . . . .
H35 H 0.064195 0.332202 0.456724 0.017 Uiso 1 1 calc R U . . .
C33 C -0.09981(17) 0.1926(2) 0.36404(8) 0.0217(4) Uani 1 1 d . . . . .
H33A H -0.153861 0.215697 0.397778 0.026 Uiso 1 1 calc R U . . .
H33B H -0.162591 0.192689 0.324485 0.026 Uiso 1 1 calc R U . . .
C13 C 0.18192(15) 0.20071(19) -0.06597(7) 0.0146(3) Uani 1 1 d . . . . .
C10 C 0.29497(15) 0.50173(19) 0.00342(7) 0.0142(3) Uani 1 1 d . . . . .
H10 H 0.229089 0.556365 0.027297 0.017 Uiso 1 1 calc R U . . .
C5 C 0.40574(16) 0.3241(2) 0.09078(7) 0.0170(3) Uani 1 1 d . . . . .
H5 H 0.434074 0.425349 0.109945 0.020 Uiso 1 1 calc R U . . .
C20 C 0.27116(16) 0.1495(2) -0.11515(7) 0.0188(3) Uani 1 1 d . . . . .
H20A H 0.334554 0.238140 -0.120716 0.028 Uiso 1 1 calc R U . . .
H20B H 0.213614 0.127729 -0.154664 0.028 Uiso 1 1 calc R U . . .
H20C H 0.321900 0.050294 -0.101241 0.028 Uiso 1 1 calc R U . . .
C14 C 0.06337(16) 0.0783(2) -0.06621(7) 0.0183(3) Uani 1 1 d . . . . .
H14A H 0.099866 -0.034617 -0.062149 0.022 Uiso 1 1 calc R U . . .
H14B H 0.016568 0.100245 -0.029941 0.022 Uiso 1 1 calc R U . . .
C36 C 0.22826(16) 0.44375(19) 0.42945(7) 0.0151(3) Uani 1 1 d . . . . .
H36 H 0.300496 0.410959 0.404475 0.018 Uiso 1 1 calc R U . . .
C40 C 0.27087(16) 0.0881(2) 0.38221(7) 0.0179(3) Uani 1 1 d . . . . .
H40A H 0.326673 -0.005654 0.398129 0.027 Uiso 1 1 calc R U . . .
H40B H 0.329540 0.179381 0.374008 0.027 Uiso 1 1 calc R U . . .
H40C H 0.213458 0.056854 0.343648 0.027 Uiso 1 1 calc R U . . .
C37 C 0.28760(16) 0.44872(19) 0.49795(7) 0.0145(3) Uani 1 1 d . . . . .
H37 H 0.221873 0.505829 0.521214 0.017 Uiso 1 1 calc R U . . .
C12 C 0.11882(15) 0.37688(19) -0.07469(7) 0.0135(3) Uani 1 1 d . . . . .
H12 H 0.069392 0.392830 -0.038310 0.016 Uiso 1 1 calc R U . . .
C31 C 0.06438(16) 0.0168(2) 0.43302(7) 0.0169(3) Uani 1 1 d . . . . .
H31A H 0.102713 -0.095009 0.438361 0.020 Uiso 1 1 calc R U . . .
H31B H 0.018262 0.041117 0.469313 0.020 Uiso 1 1 calc R U . . .
C34 C 0.00365(16) 0.3332(2) 0.36204(8) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.23556(16) 0.50078(19) -0.06513(7) 0.0157(3) Uani 1 1 d . . . . .
H11 H 0.307089 0.465898 -0.090162 0.019 Uiso 1 1 calc R U . . .
C30 C 0.18069(15) 0.14124(19) 0.43094(7) 0.0139(3) Uani 1 1 d . . . . .
C17 C 0.00922(16) 0.4014(2) -0.13301(7) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.62575(18) 0.3135(2) 0.20124(8) 0.0232(4) Uani 1 1 d . . . . .
H1A H 0.580524 0.420278 0.196611 0.035 Uiso 1 1 calc R U . . .
H1B H 0.691995 0.305956 0.172228 0.035 Uiso 1 1 calc R U . . .
H1C H 0.672032 0.301608 0.243842 0.035 Uiso 1 1 calc R U . . .
C16 C -0.09674(17) 0.2629(2) -0.13333(8) 0.0218(3) Uani 1 1 d . . . . .
H16A H -0.150895 0.283825 -0.099448 0.026 Uiso 1 1 calc R U . . .
H16B H -0.159008 0.267957 -0.172991 0.026 Uiso 1 1 calc R U . . .
C32 C -0.03896(16) 0.0222(2) 0.37411(8) 0.0204(3) Uani 1 1 d . . . . .
H32A H 0.005567 -0.008573 0.337981 0.025 Uiso 1 1 calc R U . . .
H32B H -0.111813 -0.058105 0.377514 0.025 Uiso 1 1 calc R U . . .
C18 C 0.06626(18) 0.4070(2) -0.19500(8) 0.0250(4) Uani 1 1 d . . . . .
H18A H 0.098847 0.297890 -0.204479 0.037 Uiso 1 1 calc R U . . .
H18B H 0.141341 0.485284 -0.191831 0.037 Uiso 1 1 calc R U . . .
H18C H -0.005077 0.441380 -0.228174 0.037 Uiso 1 1 calc R U . . .
C2 C 0.52107(17) 0.1777(2) 0.18731(7) 0.0209(3) Uani 1 1 d . . . . .
H2 H 0.570708 0.070927 0.191453 0.025 Uiso 1 1 calc R U . . .
C39 C 0.05958(19) 0.3342(2) 0.29974(8) 0.0242(4) Uani 1 1 d . . . . .
H39A H -0.012844 0.363765 0.266306 0.036 Uiso 1 1 calc R U . . .
H39B H 0.094134 0.224990 0.291739 0.036 Uiso 1 1 calc R U . . .
H39C H 0.133065 0.414367 0.301501 0.036 Uiso 1 1 calc R U . . .
C22 C 0.47550(17) 0.1449(2) 0.69196(7) 0.0215(3) Uani 1 1 d . . . . .
H22 H 0.467562 0.030634 0.707585 0.026 Uiso 1 1 calc R U . . .
C38 C -0.07852(17) 0.4924(2) 0.36492(8) 0.0233(4) Uani 1 1 d . . . . .
H38A H -0.026272 0.585343 0.352536 0.035 Uiso 1 1 calc R U . . .
H38B H -0.097553 0.509342 0.407383 0.035 Uiso 1 1 calc R U . . .
H38C H -0.163908 0.483681 0.336664 0.035 Uiso 1 1 calc R U . . .
C19 C -0.07043(17) 0.5615(2) -0.12813(8) 0.0236(4) Uani 1 1 d . . . . .
H19A H -0.155733 0.556735 -0.156615 0.035 Uiso 1 1 calc R U . . .
H19B H -0.016595 0.654534 -0.139150 0.035 Uiso 1 1 calc R U . . .
H19C H -0.089611 0.574953 -0.085518 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4212(2) 0.1771(3) 0.23467(8) 0.0355(5) Uani 1 1 d . . . . .
H3A H 0.471415 0.171230 0.276725 0.053 Uiso 1 1 calc R U . . .
H3B H 0.361212 0.081956 0.227285 0.053 Uiso 1 1 calc R U . . .
H3C H 0.367214 0.277803 0.230256 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3937(2) 0.2547(3) 0.72864(9) 0.0372(5) Uani 1 1 d . . . . .
H21A H 0.427654 0.244557 0.772993 0.056 Uiso 1 1 calc R U . . .
H21B H 0.298418 0.221789 0.721045 0.056 Uiso 1 1 calc R U . . .
H21C H 0.402204 0.368704 0.715604 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6241(2) 0.1910(5) 0.70372(10) 0.0529(8) Uani 1 1 d . . . . .
H23A H 0.635099 0.304625 0.690734 0.079 Uiso 1 1 calc R U . . .
H23B H 0.675397 0.118102 0.679957 0.079 Uiso 1 1 calc R U . . .
H23C H 0.657790 0.180118 0.748074 0.079 Uiso 1 1 calc R U . . .


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
O3 H3 0.8400 . ?
O3 C10 1.4280(18) . ?
O7 H7 0.8400 . ?
O7 C37 1.4304(18) . ?
O6 C28 1.215(2) . ?
O5 C29 1.217(2) . ?
O1 C9 1.219(2) . ?
O4 H4 0.8400 . ?
O4 C11 1.4227(19) . ?
O2 C8 1.215(2) . ?
O8 H8 0.8400 . ?
O8 C36 1.4271(19) . ?
C29 C28 1.566(2) . ?
C29 C24 1.467(2) . ?
C9 C4 1.463(2) . ?
C9 C8 1.557(2) . ?
C28 C27 1.473(2) . ?
C4 C5 1.347(2) . ?
C4 C2 1.515(2) . ?
C24 C25 1.342(2) . ?
C24 C22 1.515(2) . ?
C27 C26 1.352(2) . ?
C27 C30 1.537(2) . ?
C26 C25 1.475(2) . ?
C26 C37 1.509(2) . ?
C7 C8 1.473(2) . ?
C7 C6 1.354(2) . ?
C7 C13 1.537(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.530(2) . ?
C15 C16 1.522(3) . ?
C6 C10 1.512(2) . ?
C6 C5 1.479(2) . ?
C25 H25 0.9500 . ?
C35 H35 1.0000 . ?
C35 C36 1.537(2) . ?
C35 C34 1.568(2) . ?
C35 C30 1.575(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.549(2) . ?
C33 C32 1.520(2) . ?
C13 C20 1.545(2) . ?
C13 C14 1.549(2) . ?
C13 C12 1.570(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(2) . ?
C5 H5 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C36 H36 1.0000 . ?
C36 C37 1.524(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C30 1.549(2) . ?
C37 H37 1.0000 . ?
C12 H12 1.0000 . ?
C12 C11 1.535(2) . ?
C12 C17 1.566(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.548(2) . ?
C31 C32 1.527(2) . ?
C34 C39 1.539(2) . ?
C34 C38 1.543(2) . ?
C11 H11 1.0000 . ?
C17 C16 1.547(2) . ?
C17 C18 1.539(2) . ?
C17 C19 1.541(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.524(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.534(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C21 1.514(3) . ?
C22 C23 1.517(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C10 O3 H3 109.5 . . ?
C37 O7 H7 109.5 . . ?
C11 O4 H4 109.5 . . ?
C36 O8 H8 109.5 . . ?
O5 C29 C28 117.02(14) . . ?
O5 C29 C24 124.46(14) . . ?
C24 C29 C28 118.52(13) . . ?
O1 C9 C4 124.12(14) . . ?
O1 C9 C8 117.07(14) . . ?
C4 C9 C8 118.82(13) . . ?
O6 C28 C29 116.22(13) . . ?
O6 C28 C27 124.60(14) . . ?
C27 C28 C29 119.18(13) . . ?
C9 C4 C2 118.19(14) . . ?
C5 C4 C9 116.36(13) . . ?
C5 C4 C2 125.42(15) . . ?
C29 C24 C22 118.81(14) . . ?
C25 C24 C29 116.62(14) . . ?
C25 C24 C22 124.55(15) . . ?
C28 C27 C30 119.89(13) . . ?
C26 C27 C28 116.17(13) . . ?
C26 C27 C30 123.86(14) . . ?
C27 C26 C25 123.26(14) . . ?
C27 C26 C37 122.40(14) . . ?
C25 C26 C37 114.27(13) . . ?
C8 C7 C13 119.91(13) . . ?
C6 C7 C8 115.74(13) . . ?
C6 C7 C13 124.13(14) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 C14 110.58(13) . . ?
O2 C8 C9 115.49(14) . . ?
O2 C8 C7 124.70(14) . . ?
C7 C8 C9 119.80(13) . . ?
C7 C6 C10 121.93(13) . . ?
C7 C6 C5 123.45(14) . . ?
C5 C6 C10 114.62(13) . . ?
C24 C25 C26 124.88(15) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
C36 C35 H35 104.8 . . ?
C36 C35 C34 117.67(13) . . ?
C36 C35 C30 107.85(12) . . ?
C34 C35 H35 104.8 . . ?
C34 C35 C30 115.56(13) . . ?
C30 C35 H35 104.8 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C32 C33 C34 115.27(13) . . ?
C7 C13 C20 106.54(12) . . ?
C7 C13 C14 110.00(12) . . ?
C7 C13 C12 107.95(12) . . ?
C20 C13 C14 109.87(13) . . ?
C20 C13 C12 115.15(13) . . ?
C14 C13 C12 107.28(12) . . ?
O3 C10 C6 108.00(12) . . ?
O3 C10 H10 108.6 . . ?
O3 C10 C11 110.79(12) . . ?
C6 C10 H10 108.6 . . ?
C6 C10 C11 112.30(13) . . ?
C11 C10 H10 108.6 . . ?
C4 C5 C6 125.03(14) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 H5 117.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C14 C13 112.13(13) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O8 C36 C35 111.70(12) . . ?
O8 C36 H36 109.2 . . ?
O8 C36 C37 108.82(13) . . ?
C35 C36 H36 109.2 . . ?
C37 C36 C35 108.58(12) . . ?
C37 C36 H36 109.2 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C30 C40 H40A 109.5 . . ?
C30 C40 H40B 109.5 . . ?
C30 C40 H40C 109.5 . . ?
O7 C37 C26 107.70(12) . . ?
O7 C37 C36 111.01(13) . . ?
O7 C37 H37 108.5 . . ?
C26 C37 C36 112.65(13) . . ?
C26 C37 H37 108.5 . . ?
C36 C37 H37 108.5 . . ?
C13 C12 H12 105.0 . . ?
C11 C12 C13 107.63(12) . . ?
C11 C12 H12 105.0 . . ?
C11 C12 C17 117.07(13) . . ?
C17 C12 C13 115.88(13) . . ?
C17 C12 H12 105.0 . . ?
H31A C31 H31B 107.9 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C32 C31 C30 112.09(13) . . ?
C33 C34 C35 107.77(13) . . ?
C39 C34 C35 114.47(13) . . ?
C39 C34 C33 110.89(14) . . ?
C39 C34 C38 107.08(14) . . ?
C38 C34 C35 111.06(13) . . ?
C38 C34 C33 105.18(13) . . ?
O4 C11 C10 109.60(13) . . ?
O4 C11 C12 111.49(12) . . ?
O4 C11 H11 109.1 . . ?
C10 C11 C12 108.51(12) . . ?
C10 C11 H11 109.1 . . ?
C12 C11 H11 109.1 . . ?
C27 C30 C35 107.84(12) . . ?
C27 C30 C40 106.97(12) . . ?
C27 C30 C31 108.86(12) . . ?
C40 C30 C35 115.45(13) . . ?
C31 C30 C35 107.15(12) . . ?
C31 C30 C40 110.41(13) . . ?
C16 C17 C12 107.97(13) . . ?
C18 C17 C12 114.29(13) . . ?
C18 C17 C16 110.91(14) . . ?
C18 C17 C19 107.15(14) . . ?
C19 C17 C12 111.09(13) . . ?
C19 C17 C16 105.06(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C15 C16 C17 115.13(14) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C33 C32 C31 110.83(14) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C2 C1 113.24(13) . . ?
C4 C2 H2 107.4 . . ?
C4 C2 C3 109.99(14) . . ?
C1 C2 H2 107.4 . . ?
C1 C2 C3 111.22(15) . . ?
C3 C2 H2 107.4 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C24 C22 H22 107.3 . . ?
C24 C22 C23 112.32(14) . . ?
C21 C22 C24 111.68(15) . . ?
C21 C22 H22 107.3 . . ?
C21 C22 C23 110.67(18) . . ?
C23 C22 H22 107.3 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 C10 C11 O4 -68.98(16) . . . . ?
O3 C10 C11 C12 169.07(12) . . . . ?
O6 C28 C27 C26 -168.36(16) . . . . ?
O6 C28 C27 C30 8.5(2) . . . . ?
O5 C29 C28 O6 -3.0(2) . . . . ?
O5 C29 C28 C27 177.50(14) . . . . ?
O5 C29 C24 C25 173.83(16) . . . . ?
O5 C29 C24 C22 -7.8(2) . . . . ?
O1 C9 C4 C5 -179.70(17) . . . . ?
O1 C9 C4 C2 -1.8(2) . . . . ?
O1 C9 C8 O2 -8.3(2) . . . . ?
O1 C9 C8 C7 172.93(14) . . . . ?
O8 C36 C37 O7 -71.19(16) . . . . ?
O8 C36 C37 C26 167.94(12) . . . . ?
C29 C28 C27 C26 11.1(2) . . . . ?
C29 C28 C27 C30 -171.97(12) . . . . ?
C29 C24 C25 C26 6.7(2) . . . . ?
C29 C24 C22 C21 -131.15(17) . . . . ?
C29 C24 C22 C23 103.8(2) . . . . ?
C9 C4 C5 C6 2.5(2) . . . . ?
C9 C4 C2 C1 145.39(15) . . . . ?
C9 C4 C2 C3 -89.48(19) . . . . ?
C28 C29 C24 C25 -6.5(2) . . . . ?
C28 C29 C24 C22 171.84(13) . . . . ?
C28 C27 C26 C25 -11.9(2) . . . . ?
C28 C27 C26 C37 171.37(14) . . . . ?
C28 C27 C30 C35 165.96(13) . . . . ?
C28 C27 C30 C40 -69.27(17) . . . . ?
C28 C27 C30 C31 50.03(17) . . . . ?
C4 C9 C8 O2 171.41(14) . . . . ?
C4 C9 C8 C7 -7.4(2) . . . . ?
C24 C29 C28 O6 177.32(14) . . . . ?
C24 C29 C28 C27 -2.2(2) . . . . ?
C27 C26 C25 C24 3.0(2) . . . . ?
C27 C26 C37 O7 -131.92(15) . . . . ?
C27 C26 C37 C36 -9.2(2) . . . . ?
C26 C27 C30 C35 -17.37(19) . . . . ?
C26 C27 C30 C40 107.39(16) . . . . ?
C26 C27 C30 C31 -133.30(15) . . . . ?
C7 C6 C10 O3 -134.89(15) . . . . ?
C7 C6 C10 C11 -12.4(2) . . . . ?
C7 C6 C5 C4 1.3(2) . . . . ?
C7 C13 C14 C15 174.23(13) . . . . ?
C7 C13 C12 C11 53.46(15) . . . . ?
C7 C13 C12 C17 -173.31(12) . . . . ?
C8 C9 C4 C5 0.7(2) . . . . ?
C8 C9 C4 C2 178.55(13) . . . . ?
C8 C7 C6 C10 172.22(14) . . . . ?
C8 C7 C6 C5 -8.0(2) . . . . ?
C8 C7 C13 C20 -68.85(17) . . . . ?
C8 C7 C13 C14 50.18(18) . . . . ?
C8 C7 C13 C12 166.94(13) . . . . ?
C6 C7 C8 O2 -167.99(16) . . . . ?
C6 C7 C8 C9 10.7(2) . . . . ?
C6 C7 C13 C20 105.50(17) . . . . ?
C6 C7 C13 C14 -135.47(15) . . . . ?
C6 C7 C13 C12 -18.71(19) . . . . ?
C6 C10 C11 O4 170.16(13) . . . . ?
C6 C10 C11 C12 48.21(16) . . . . ?
C25 C24 C22 C21 47.0(2) . . . . ?
C25 C24 C22 C23 -78.0(2) . . . . ?
C25 C26 C37 O7 51.06(17) . . . . ?
C25 C26 C37 C36 173.81(12) . . . . ?
C35 C36 C37 O7 167.03(12) . . . . ?
C35 C36 C37 C26 46.16(17) . . . . ?
C13 C7 C8 O2 6.8(2) . . . . ?
C13 C7 C8 C9 -174.48(13) . . . . ?
C13 C7 C6 C10 -2.3(2) . . . . ?
C13 C7 C6 C5 177.48(14) . . . . ?
C13 C12 C11 O4 168.79(13) . . . . ?
C13 C12 C11 C10 -70.42(15) . . . . ?
C13 C12 C17 C16 50.85(17) . . . . ?
C13 C12 C17 C18 -73.07(18) . . . . ?
C13 C12 C17 C19 165.55(13) . . . . ?
C10 C6 C5 C4 -178.89(15) . . . . ?
C5 C4 C2 C1 -36.9(2) . . . . ?
C5 C4 C2 C3 88.2(2) . . . . ?
C5 C6 C10 O3 45.28(17) . . . . ?
C5 C6 C10 C11 167.73(13) . . . . ?
C20 C13 C14 C15 -68.79(17) . . . . ?
C20 C13 C12 C11 -65.40(16) . . . . ?
C20 C13 C12 C17 67.83(17) . . . . ?
C14 C15 C16 C17 55.73(19) . . . . ?
C14 C13 C12 C11 171.97(12) . . . . ?
C14 C13 C12 C17 -54.80(17) . . . . ?
C36 C35 C34 C33 -179.30(13) . . . . ?
C36 C35 C34 C39 56.8(2) . . . . ?
C36 C35 C34 C38 -64.58(18) . . . . ?
C36 C35 C30 C27 53.45(15) . . . . ?
C36 C35 C30 C40 -66.07(16) . . . . ?
C36 C35 C30 C31 170.50(12) . . . . ?
C37 C26 C25 C24 179.99(15) . . . . ?
C12 C13 C14 C15 57.05(17) . . . . ?
C12 C17 C16 C15 -50.30(18) . . . . ?
C34 C35 C36 O8 37.26(19) . . . . ?
C34 C35 C36 C37 157.27(13) . . . . ?
C34 C35 C30 C27 -172.54(12) . . . . ?
C34 C35 C30 C40 67.94(17) . . . . ?
C34 C35 C30 C31 -55.50(16) . . . . ?
C34 C33 C32 C31 55.40(19) . . . . ?
C11 C12 C17 C16 179.61(13) . . . . ?
C11 C12 C17 C18 55.7(2) . . . . ?
C11 C12 C17 C19 -65.69(18) . . . . ?
C30 C27 C26 C25 171.34(14) . . . . ?
C30 C27 C26 C37 -5.4(2) . . . . ?
C30 C35 C36 O8 170.15(12) . . . . ?
C30 C35 C36 C37 -69.84(15) . . . . ?
C30 C35 C34 C33 51.33(17) . . . . ?
C30 C35 C34 C39 -72.55(18) . . . . ?
C30 C35 C34 C38 166.05(13) . . . . ?
C30 C31 C32 C33 -58.58(18) . . . . ?
C17 C12 C11 O4 36.19(19) . . . . ?
C17 C12 C11 C10 156.99(13) . . . . ?
C16 C15 C14 C13 -58.80(18) . . . . ?
C32 C33 C34 C35 -50.30(19) . . . . ?
C32 C33 C34 C39 75.72(18) . . . . ?
C32 C33 C34 C38 -168.86(14) . . . . ?
C32 C31 C30 C27 173.70(13) . . . . ?
C32 C31 C30 C35 57.32(16) . . . . ?
C32 C31 C30 C40 -69.16(16) . . . . ?
C18 C17 C16 C15 75.63(18) . . . . ?
C2 C4 C5 C6 -175.18(14) . . . . ?
C22 C24 C25 C26 -171.55(15) . . . . ?
C19 C17 C16 C15 -168.93(14) . . . . ?


# start Validation Reply Form
_vrf_PLAT369_1                   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C28      - C29      .       1.57 Ang.  
RESPONSE: This bond was refined without geometrical restraints.
;
# end Validation Reply Form
