# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
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data_230412sjt
_database_code_depnum_ccdc_archive 'CCDC 2294054'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2023-09-10 deposited with the CCDC.	2024-03-05 downloaded from the CCDC.
;
_audit_creation_date             2023-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H22 O4'
_chemical_formula_sum            'C21 H22 O4'
_chemical_formula_weight         338.38
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.95320(10)
_cell_length_b                   10.2293(2)
_cell_length_c                   22.7669(4)
_cell_angle_alpha                90.0640(10)
_cell_angle_beta                 93.1930(10)
_cell_angle_gamma                92.5580(10)
_cell_volume                     1382.90(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    213.00
_cell_measurement_theta_max      54.938
_cell_measurement_theta_min      3.764
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1527 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.6566.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43148
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.990
_diffrn_reflns_theta_min         3.383
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                9902
_reflns_number_total             10370
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.108
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 4617 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.17(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.0950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C23(H23), C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C26(H26), C28(H28), C27(H27), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C47(H47), C48(H48), C56(H56), C49(H49), C50(H50), C51(H51), C52(H52),
  C53(H53), C55(H55), C57(H57), C58(H58), C59(H59)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C61(H61A,H61B,H61C), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2832(2) 0.62318(12) 0.57390(6) 0.0369(3) Uani 1 1 d . . . . .
O2 O 0.5061(3) 0.45418(13) 0.55815(7) 0.0432(3) Uani 1 1 d . . . . .
O3 O 0.5480(2) 0.53757(13) 0.44475(6) 0.0385(3) Uani 1 1 d . . . . .
O4 O 0.1970(3) 0.44768(15) 0.44091(7) 0.0464(4) Uani 1 1 d . . . . .
C1 C 0.4250(3) 0.55532(17) 0.54385(8) 0.0332(4) Uani 1 1 d . . . . .
C2 C 0.4769(3) 0.62929(18) 0.48725(8) 0.0352(4) Uani 1 1 d . . . . .
H2 H 0.341980 0.673599 0.471493 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3864(3) 0.44852(19) 0.42490(9) 0.0362(4) Uani 1 1 d . . . . .
C4 C 0.4711(4) 0.35576(19) 0.38238(9) 0.0375(4) Uani 1 1 d . . . . .
C5 C 0.6817(4) 0.3731(2) 0.35966(10) 0.0448(5) Uani 1 1 d . . . . .
H5 H 0.777788 0.444520 0.371990 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7500(4) 0.2849(3) 0.31869(10) 0.0521(6) Uani 1 1 d . . . . .
H6 H 0.891873 0.296818 0.302839 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6087(5) 0.1790(2) 0.30117(10) 0.0560(6) Uani 1 1 d . . . . .
H7 H 0.655139 0.119303 0.273384 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4017(5) 0.1608(2) 0.32407(10) 0.0552(6) Uani 1 1 d . . . . .
H8 H 0.307012 0.088570 0.312063 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3317(4) 0.2485(2) 0.36483(10) 0.0458(5) Uani 1 1 d . . . . .
H9 H 0.189924 0.235582 0.380658 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6697(3) 0.72652(19) 0.49821(9) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.810617 0.696132 0.511182 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6497(3) 0.85353(18) 0.49035(8) 0.0344(4) Uani 1 1 d . . . . .
H11 H 0.507015 0.880040 0.476645 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8252(3) 0.95827(18) 0.50060(8) 0.0333(4) Uani 1 1 d . . . . .
C13 C 1.0344(3) 0.93618(19) 0.52856(9) 0.0366(4) Uani 1 1 d . . . . .
H13 H 1.068058 0.851360 0.541053 0.044 Uiso 1 1 calc R U . . .
C14 C 1.1929(4) 1.0383(2) 0.53806(10) 0.0423(5) Uani 1 1 d . . . . .
H14 H 1.332451 1.022726 0.557543 0.051 Uiso 1 1 calc R U . . .
C15 C 1.1466(4) 1.1636(2) 0.51893(10) 0.0452(5) Uani 1 1 d . . . . .
H15 H 1.255150 1.232519 0.525031 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9413(4) 1.1864(2) 0.49104(10) 0.0470(5) Uani 1 1 d . . . . .
H16 H 0.909699 1.271173 0.478011 0.056 Uiso 1 1 calc R U . . .
C17 C 0.7807(4) 1.0850(2) 0.48207(9) 0.0409(4) Uani 1 1 d . . . . .
H17 H 0.640357 1.101689 0.463288 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2131(4) 0.57819(19) 0.63262(8) 0.0368(4) Uani 1 1 d . . . . .
C19 C 0.0663(4) 0.6867(2) 0.65058(11) 0.0500(5) Uani 1 1 d . . . . .
H19A H 0.152807 0.769391 0.651078 0.075 Uiso 1 1 calc R U . . .
H19B H 0.014158 0.668952 0.689506 0.075 Uiso 1 1 calc R U . . .
H19C H -0.062226 0.691419 0.622655 0.075 Uiso 1 1 calc R U . . .
C20 C 0.0787(4) 0.4493(2) 0.62549(11) 0.0474(5) Uani 1 1 d . . . . .
H20A H -0.040870 0.457834 0.595197 0.071 Uiso 1 1 calc R U . . .
H20B H 0.013838 0.426086 0.662423 0.071 Uiso 1 1 calc R U . . .
H20C H 0.177036 0.381550 0.614294 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4182(4) 0.5705(2) 0.67492(10) 0.0478(5) Uani 1 1 d . . . . .
H21A H 0.505461 0.497137 0.664205 0.072 Uiso 1 1 calc R U . . .
H21B H 0.370098 0.558530 0.714643 0.072 Uiso 1 1 calc R U . . .
H21C H 0.510189 0.650897 0.672952 0.072 Uiso 1 1 calc R U . . .
O5 O -0.0715(2) -0.01839(14) 0.91181(6) 0.0397(3) Uani 1 1 d . . . . .
O7 O 0.1118(3) 0.11298(13) 0.77830(6) 0.0437(3) Uani 1 1 d . . . . .
O6 O 0.2701(3) 0.0689(2) 0.89022(8) 0.0614(5) Uani 1 1 d . . . . .
O8 O 0.1796(3) -0.10013(15) 0.77670(8) 0.0579(4) Uani 1 1 d . . . . .
C22 C 0.0744(4) 0.0436(2) 0.87853(9) 0.0404(5) Uani 1 1 d . . . . .
C23 C -0.0504(4) 0.0831(2) 0.82100(9) 0.0427(5) Uani 1 1 d . . . . .
H23 H -0.151770 0.009220 0.806532 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2223(4) 0.00989(19) 0.76007(9) 0.0413(5) Uani 1 1 d . . . . .
C25 C 0.3974(4) 0.04677(19) 0.71907(9) 0.0381(4) Uani 1 1 d . . . . .
C26 C 0.4170(4) 0.1704(2) 0.69436(9) 0.0432(5) Uani 1 1 d . . . . .
H26 H 0.316454 0.234517 0.703761 0.052 Uiso 1 1 calc R U . . .
C28 C 0.7338(4) 0.1064(2) 0.64281(10) 0.0482(5) Uani 1 1 d . . . . .
H28 H 0.848707 0.126917 0.617203 0.058 Uiso 1 1 calc R U . . .
C27 C 0.5835(4) 0.1995(2) 0.65604(10) 0.0484(5) Uani 1 1 d . . . . .
H27 H 0.594641 0.282949 0.638907 0.058 Uiso 1 1 calc R U . . .
C29 C 0.7153(4) -0.0167(2) 0.66719(11) 0.0537(6) Uani 1 1 d . . . . .
H29 H 0.817189 -0.080280 0.658001 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5478(4) -0.0468(2) 0.70495(10) 0.0475(5) Uani 1 1 d . . . . .
H30 H 0.535232 -0.131019 0.721253 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1861(4) 0.1996(2) 0.83066(10) 0.0458(5) Uani 1 1 d . . . . .
H31 H -0.309588 0.188673 0.854462 0.055 Uiso 1 1 calc R U . . .
C32 C -0.1464(4) 0.3164(2) 0.80849(9) 0.0438(5) Uani 1 1 d . . . . .
H32 H -0.024726 0.326380 0.784044 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0005(4) -0.07450(19) 0.96933(9) 0.0386(4) Uani 1 1 d . . . . .
C33 C -0.2760(4) 0.4332(2) 0.81858(9) 0.0433(5) Uani 1 1 d . . . . .
C34 C -0.1799(4) 0.5554(2) 0.80623(10) 0.0490(5) Uani 1 1 d . . . . .
H34 H -0.039354 0.561335 0.789300 0.059 Uiso 1 1 calc R U . . .
C35 C -0.2874(5) 0.6690(3) 0.81841(12) 0.0632(7) Uani 1 1 d . . . . .
H35 H -0.217994 0.750988 0.810516 0.076 Uiso 1 1 calc R U . . .
C36 C -0.4934(6) 0.6622(3) 0.84178(12) 0.0703(8) Uani 1 1 d . . . . .
H36 H -0.567229 0.739008 0.849814 0.084 Uiso 1 1 calc R U . . .
C37 C -0.5931(5) 0.5401(3) 0.85360(11) 0.0659(8) Uani 1 1 d . . . . .
H37 H -0.734623 0.534694 0.870020 0.079 Uiso 1 1 calc R U . . .
C38 C -0.4866(4) 0.4268(3) 0.84151(10) 0.0525(6) Uani 1 1 d . . . . .
H38 H -0.557484 0.344969 0.848880 0.063 Uiso 1 1 calc R U . . .
C40 C -0.2202(5) -0.1286(3) 0.99105(11) 0.0581(6) Uani 1 1 d . . . . .
H40A H -0.322948 -0.058359 0.994291 0.087 Uiso 1 1 calc R U . . .
H40B H -0.193353 -0.168391 1.029320 0.087 Uiso 1 1 calc R U . . .
H40C H -0.285687 -0.194056 0.963530 0.087 Uiso 1 1 calc R U . . .
C41 C 0.1040(5) 0.0298(3) 1.01049(11) 0.0564(6) Uani 1 1 d . . . . .
H41A H 0.247566 0.060889 0.996417 0.085 Uiso 1 1 calc R U . . .
H41B H 0.127205 -0.006613 1.049572 0.085 Uiso 1 1 calc R U . . .
H41C H 0.004403 0.102065 1.011946 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1568(5) -0.1835(3) 0.95895(14) 0.0625(7) Uani 1 1 d . . . . .
H42A H 0.086406 -0.244288 0.930028 0.094 Uiso 1 1 calc R U . . .
H42B H 0.188350 -0.229265 0.995573 0.094 Uiso 1 1 calc R U . . .
H42C H 0.296370 -0.146783 0.944600 0.094 Uiso 1 1 calc R U . . .
O9 O 0.7507(3) 0.38960(14) 0.08693(7) 0.0461(4) Uani 1 1 d . . . . .
O10 O 0.9561(3) 0.57724(16) 0.10708(8) 0.0588(4) Uani 1 1 d . . . . .
O11 O 1.0225(2) 0.49995(15) 0.22163(6) 0.0433(3) Uani 1 1 d . . . . .
O12 O 0.6716(3) 0.57220(17) 0.21768(8) 0.0561(4) Uani 1 1 d . . . . .
C43 C 0.8857(4) 0.4705(2) 0.12016(10) 0.0421(5) Uani 1 1 d . . . . .
C44 C 0.9458(4) 0.4025(2) 0.17836(9) 0.0412(5) Uani 1 1 d . . . . .
H44 H 0.811172 0.353601 0.191920 0.049 Uiso 1 1 calc R U . . .
C45 C 0.8632(4) 0.5803(2) 0.23777(10) 0.0425(5) Uani 1 1 d . . . . .
C46 C 0.9519(4) 0.6766(2) 0.28319(9) 0.0398(4) Uani 1 1 d . . . . .
C47 C 0.8096(4) 0.7714(2) 0.30013(10) 0.0479(5) Uani 1 1 d . . . . .
H47 H 0.663569 0.774765 0.282410 0.057 Uiso 1 1 calc R U . . .
C48 C 0.8835(5) 0.8619(3) 0.34349(11) 0.0553(6) Uani 1 1 d . . . . .
H48 H 0.786981 0.925885 0.355398 0.066 Uiso 1 1 calc R U . . .
C56 C 1.5984(4) 0.0013(2) 0.13333(10) 0.0476(5) Uani 1 1 d . . . . .
H56 H 1.735665 0.018611 0.115729 0.057 Uiso 1 1 calc R U . . .
C49 C 1.0987(5) 0.8573(2) 0.36894(10) 0.0535(6) Uani 1 1 d . . . . .
H49 H 1.148442 0.918277 0.398291 0.064 Uiso 1 1 calc R U . . .
C50 C 1.2408(4) 0.7640(2) 0.35158(10) 0.0501(5) Uani 1 1 d . . . . .
H50 H 1.387586 0.761978 0.368963 0.060 Uiso 1 1 calc R U . . .
C51 C 1.1690(4) 0.6727(2) 0.30854(10) 0.0445(5) Uani 1 1 d . . . . .
H51 H 1.266398 0.609054 0.296713 0.053 Uiso 1 1 calc R U . . .
C52 C 1.1309(4) 0.3108(2) 0.17166(10) 0.0427(5) Uani 1 1 d . . . . .
H52 H 1.272151 0.344524 0.160839 0.051 Uiso 1 1 calc R U . . .
C53 C 1.1020(4) 0.1836(2) 0.18050(9) 0.0401(4) Uani 1 1 d . . . . .
H53 H 0.963252 0.156078 0.195222 0.048 Uiso 1 1 calc R U . . .
C54 C 1.2576(4) 0.0795(2) 0.17040(8) 0.0382(4) Uani 1 1 d . . . . .
C55 C 1.4625(4) 0.1031(2) 0.14451(9) 0.0426(5) Uani 1 1 d . . . . .
H55 H 1.508229 0.189036 0.134629 0.051 Uiso 1 1 calc R U . . .
C57 C 1.5354(5) -0.1262(2) 0.14767(11) 0.0523(6) Uani 1 1 d . . . . .
H57 H 1.628624 -0.194992 0.139586 0.063 Uiso 1 1 calc R U . . .
C58 C 1.3359(5) -0.1512(2) 0.17375(11) 0.0550(6) Uani 1 1 d . . . . .
H58 H 1.292295 -0.237356 0.183804 0.066 Uiso 1 1 calc R U . . .
C59 C 1.1981(4) -0.0492(2) 0.18533(10) 0.0463(5) Uani 1 1 d . . . . .
H59 H 1.062334 -0.067181 0.203553 0.056 Uiso 1 1 calc R U . . .
C60 C 0.6672(4) 0.4278(2) 0.02687(10) 0.0445(5) Uani 1 1 d . . . . .
C61 C 0.5202(5) 0.5434(3) 0.03148(13) 0.0606(6) Uani 1 1 d . . . . .
H61A H 0.400379 0.522004 0.057497 0.091 Uiso 1 1 calc R U . . .
H61B H 0.455407 0.564437 -0.007219 0.091 Uiso 1 1 calc R U . . .
H61C H 0.610247 0.618219 0.047121 0.091 Uiso 1 1 calc R U . . .
C62 C 0.8644(5) 0.4534(3) -0.01144(12) 0.0623(7) Uani 1 1 d . . . . .
H62A H 0.953254 0.529478 0.003280 0.094 Uiso 1 1 calc R U . . .
H62B H 0.808864 0.469180 -0.051551 0.094 Uiso 1 1 calc R U . . .
H62C H 0.957464 0.377855 -0.010583 0.094 Uiso 1 1 calc R U . . .
C63 C 0.5263(6) 0.3071(3) 0.00656(12) 0.0653(7) Uani 1 1 d . . . . .
H63A H 0.621631 0.232782 0.005318 0.098 Uiso 1 1 calc R U . . .
H63B H 0.458021 0.322140 -0.032384 0.098 Uiso 1 1 calc R U . . .
H63C H 0.409135 0.289194 0.033787 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.333(2) . ?
O1 C18 1.490(2) . ?
O2 C1 1.199(2) . ?
O3 C2 1.440(2) . ?
O3 C3 1.354(2) . ?
O4 C3 1.204(3) . ?
C1 C2 1.534(3) . ?
C2 H2 0.9900 . ?
C2 C10 1.495(3) . ?
C3 C4 1.479(3) . ?
C4 C5 1.387(3) . ?
C4 C9 1.390(3) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9400 . ?
C7 C8 1.370(4) . ?
C8 H8 0.9400 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.321(3) . ?
C11 H11 0.9400 . ?
C11 C12 1.472(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.395(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9400 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.513(3) . ?
C18 C20 1.515(3) . ?
C18 C21 1.517(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
O5 C22 1.325(2) . ?
O5 C39 1.478(2) . ?
O7 C23 1.432(3) . ?
O7 C24 1.344(3) . ?
O6 C22 1.197(3) . ?
O8 C24 1.209(3) . ?
C22 C23 1.533(3) . ?
C23 H23 0.9900 . ?
C23 C31 1.492(3) . ?
C24 C25 1.475(3) . ?
C25 C26 1.387(3) . ?
C25 C30 1.389(3) . ?
C26 H26 0.9400 . ?
C26 C27 1.380(3) . ?
C28 H28 0.9400 . ?
C28 C27 1.379(3) . ?
C28 C29 1.380(4) . ?
C27 H27 0.9400 . ?
C29 H29 0.9400 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?
C31 C32 1.314(3) . ?
C32 H32 0.9400 . ?
C32 C33 1.475(3) . ?
C39 C40 1.507(3) . ?
C39 C41 1.509(3) . ?
C39 C42 1.514(3) . ?
C33 C34 1.387(3) . ?
C33 C38 1.384(3) . ?
C34 H34 0.9400 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9400 . ?
C35 C36 1.363(5) . ?
C36 H36 0.9400 . ?
C36 C37 1.392(5) . ?
C37 H37 0.9400 . ?
C37 C38 1.380(4) . ?
C38 H38 0.9400 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
O9 C43 1.332(3) . ?
O9 C60 1.487(2) . ?
O10 C43 1.196(3) . ?
O11 C44 1.442(2) . ?
O11 C45 1.348(3) . ?
O12 C45 1.205(3) . ?
C43 C44 1.529(3) . ?
C44 H44 0.9900 . ?
C44 C52 1.493(3) . ?
C45 C46 1.486(3) . ?
C46 C47 1.384(3) . ?
C46 C51 1.388(3) . ?
C47 H47 0.9400 . ?
C47 C48 1.392(4) . ?
C48 H48 0.9400 . ?
C48 C49 1.379(4) . ?
C56 H56 0.9400 . ?
C56 C55 1.379(3) . ?
C56 C57 1.385(4) . ?
C49 H49 0.9400 . ?
C49 C50 1.375(4) . ?
C50 H50 0.9400 . ?
C50 C51 1.389(3) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C52 C53 1.323(3) . ?
C53 H53 0.9400 . ?
C53 C54 1.469(3) . ?
C54 C55 1.396(3) . ?
C54 C59 1.395(3) . ?
C55 H55 0.9400 . ?
C57 H57 0.9400 . ?
C57 C58 1.371(4) . ?
C58 H58 0.9400 . ?
C58 C59 1.389(3) . ?
C59 H59 0.9400 . ?
C60 C61 1.510(4) . ?
C60 C62 1.515(4) . ?
C60 C63 1.518(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?

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
C1 O1 C18 120.93(15) . . ?
C3 O3 C2 114.83(15) . . ?
O1 C1 C2 109.12(15) . . ?
O2 C1 O1 126.90(18) . . ?
O2 C1 C2 123.96(18) . . ?
O3 C2 C1 108.82(14) . . ?
O3 C2 H2 110.3 . . ?
O3 C2 C10 106.23(16) . . ?
C1 C2 H2 110.3 . . ?
C10 C2 C1 110.76(16) . . ?
C10 C2 H2 110.3 . . ?
O3 C3 C4 112.18(17) . . ?
O4 C3 O3 122.41(18) . . ?
O4 C3 C4 125.41(18) . . ?
C5 C4 C3 122.27(18) . . ?
C5 C4 C9 119.8(2) . . ?
C9 C4 C3 117.95(19) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C2 C10 H10 118.7 . . ?
C11 C10 C2 122.55(19) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 116.3 . . ?
C10 C11 C12 127.45(19) . . ?
C12 C11 H11 116.3 . . ?
C13 C12 C11 122.57(17) . . ?
C13 C12 C17 118.50(18) . . ?
C17 C12 C11 118.93(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.47(19) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.76(19) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
O1 C18 C19 102.20(15) . . ?
O1 C18 C20 109.15(16) . . ?
O1 C18 C21 109.91(17) . . ?
C19 C18 C20 111.26(19) . . ?
C19 C18 C21 110.57(18) . . ?
C20 C18 C21 113.19(18) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O5 C39 121.57(16) . . ?
C24 O7 C23 114.86(16) . . ?
O5 C22 C23 108.41(18) . . ?
O6 C22 O5 127.6(2) . . ?
O6 C22 C23 123.99(19) . . ?
O7 C23 C22 108.66(18) . . ?
O7 C23 H23 109.3 . . ?
O7 C23 C31 109.82(17) . . ?
C22 C23 H23 109.3 . . ?
C31 C23 C22 110.46(18) . . ?
C31 C23 H23 109.3 . . ?
O7 C24 C25 112.86(16) . . ?
O8 C24 O7 122.1(2) . . ?
O8 C24 C25 125.0(2) . . ?
C26 C25 C24 122.63(18) . . ?
C26 C25 C30 119.2(2) . . ?
C30 C25 C24 118.15(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.24(19) . . ?
C27 C26 H26 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(2) . . ?
C29 C28 H28 120.0 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C23 C31 H31 117.5 . . ?
C32 C31 C23 125.1(2) . . ?
C32 C31 H31 117.5 . . ?
C31 C32 H32 117.1 . . ?
C31 C32 C33 125.8(2) . . ?
C33 C32 H32 117.1 . . ?
O5 C39 C40 102.30(18) . . ?
O5 C39 C41 111.17(17) . . ?
O5 C39 C42 108.50(18) . . ?
C40 C39 C41 110.93(19) . . ?
C40 C39 C42 110.7(2) . . ?
C41 C39 C42 112.7(2) . . ?
C34 C33 C32 118.7(2) . . ?
C38 C33 C32 123.0(2) . . ?
C38 C33 C34 118.3(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(3) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O9 C60 121.10(16) . . ?
C45 O11 C44 114.79(16) . . ?
O9 C43 C44 108.64(17) . . ?
O10 C43 O9 126.9(2) . . ?
O10 C43 C44 124.5(2) . . ?
O11 C44 C43 109.05(16) . . ?
O11 C44 H44 109.6 . . ?
O11 C44 C52 108.05(17) . . ?
C43 C44 H44 109.6 . . ?
C52 C44 C43 110.95(18) . . ?
C52 C44 H44 109.6 . . ?
O11 C45 C46 112.10(18) . . ?
O12 C45 O11 122.9(2) . . ?
O12 C45 C46 125.0(2) . . ?
C47 C46 C45 117.7(2) . . ?
C47 C46 C51 120.3(2) . . ?
C51 C46 C45 122.0(2) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.9(2) . . ?
C49 C48 H48 120.1 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 120.9(2) . . ?
C57 C56 H56 119.5 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 C50 119.3(2) . . ?
C46 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C44 C52 H52 119.1 . . ?
C53 C52 C44 121.9(2) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 115.7 . . ?
C52 C53 C54 128.6(2) . . ?
C54 C53 H53 115.7 . . ?
C55 C54 C53 122.52(19) . . ?
C59 C54 C53 119.55(19) . . ?
C59 C54 C55 117.9(2) . . ?
C56 C55 C54 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.5(2) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.2(2) . . ?
C58 C59 H59 119.4 . . ?
O9 C60 C61 109.06(19) . . ?
O9 C60 C62 109.78(19) . . ?
O9 C60 C63 102.17(16) . . ?
C61 C60 C62 113.4(2) . . ?
C61 C60 C63 110.3(2) . . ?
C62 C60 C63 111.5(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
O1 C1 C2 O3 -156.60(15) . . . . ?
O1 C1 C2 C10 87.0(2) . . . . ?
O2 C1 C2 O3 25.0(3) . . . . ?
O2 C1 C2 C10 -91.4(2) . . . . ?
O3 C2 C10 C11 123.1(2) . . . . ?
O3 C3 C4 C5 -9.2(3) . . . . ?
O3 C3 C4 C9 171.23(17) . . . . ?
O4 C3 C4 C5 170.8(2) . . . . ?
O4 C3 C4 C9 -8.8(3) . . . . ?
C1 O1 C18 C19 177.14(17) . . . . ?
C1 O1 C18 C20 -65.0(2) . . . . ?
C1 O1 C18 C21 59.7(2) . . . . ?
C1 C2 C10 C11 -118.9(2) . . . . ?
C2 O3 C3 O4 1.2(3) . . . . ?
C2 O3 C3 C4 -178.86(16) . . . . ?
C2 C10 C11 C12 178.84(18) . . . . ?
C3 O3 C2 C1 66.8(2) . . . . ?
C3 O3 C2 C10 -173.91(15) . . . . ?
C3 C4 C5 C6 -178.3(2) . . . . ?
C3 C4 C9 C8 178.5(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C5 C4 C9 C8 -1.1(3) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C9 C4 C5 C6 1.3(3) . . . . ?
C10 C11 C12 C13 -9.3(3) . . . . ?
C10 C11 C12 C17 171.2(2) . . . . ?
C11 C12 C13 C14 -178.96(18) . . . . ?
C11 C12 C17 C16 179.81(19) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C12 C17 C16 0.3(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
C18 O1 C1 O2 1.8(3) . . . . ?
C18 O1 C1 C2 -176.57(16) . . . . ?
O5 C22 C23 O7 -162.55(16) . . . . ?
O5 C22 C23 C31 76.9(2) . . . . ?
O7 C23 C31 C32 -7.1(3) . . . . ?
O7 C24 C25 C26 -10.7(3) . . . . ?
O7 C24 C25 C30 169.33(19) . . . . ?
O6 C22 C23 O7 18.9(3) . . . . ?
O6 C22 C23 C31 -101.7(3) . . . . ?
O8 C24 C25 C26 169.9(2) . . . . ?
O8 C24 C25 C30 -10.2(3) . . . . ?
C22 O5 C39 C40 177.93(19) . . . . ?
C22 O5 C39 C41 59.5(3) . . . . ?
C22 O5 C39 C42 -65.0(2) . . . . ?
C22 C23 C31 C32 112.7(2) . . . . ?
C23 O7 C24 O8 3.2(3) . . . . ?
C23 O7 C24 C25 -176.33(17) . . . . ?
C23 C31 C32 C33 -178.7(2) . . . . ?
C24 O7 C23 C22 67.9(2) . . . . ?
C24 O7 C23 C31 -171.15(18) . . . . ?
C24 C25 C26 C27 -179.7(2) . . . . ?
C24 C25 C30 C29 -179.5(2) . . . . ?
C25 C26 C27 C28 -1.0(4) . . . . ?
C26 C25 C30 C29 0.4(3) . . . . ?
C28 C29 C30 C25 -0.4(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C29 C28 C27 C26 1.1(4) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C31 C32 C33 C34 162.3(2) . . . . ?
C31 C32 C33 C38 -15.7(4) . . . . ?
C32 C33 C34 C35 -175.8(2) . . . . ?
C32 C33 C38 C37 175.7(2) . . . . ?
C39 O5 C22 O6 -4.3(4) . . . . ?
C39 O5 C22 C23 177.15(16) . . . . ?
C33 C34 C35 C36 -1.4(4) . . . . ?
C34 C33 C38 C37 -2.3(3) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 C33 1.5(4) . . . . ?
C38 C33 C34 C35 2.3(3) . . . . ?
O9 C43 C44 O11 -160.23(17) . . . . ?
O9 C43 C44 C52 80.9(2) . . . . ?
O10 C43 C44 O11 21.8(3) . . . . ?
O10 C43 C44 C52 -97.1(3) . . . . ?
O11 C44 C52 C53 122.4(2) . . . . ?
O11 C45 C46 C47 175.02(18) . . . . ?
O11 C45 C46 C51 -5.4(3) . . . . ?
O12 C45 C46 C47 -5.9(3) . . . . ?
O12 C45 C46 C51 173.7(2) . . . . ?
C43 O9 C60 C61 -63.9(3) . . . . ?
C43 O9 C60 C62 60.9(3) . . . . ?
C43 O9 C60 C63 179.3(2) . . . . ?
C43 C44 C52 C53 -118.1(2) . . . . ?
C44 O11 C45 O12 -0.2(3) . . . . ?
C44 O11 C45 C46 178.92(16) . . . . ?
C44 C52 C53 C54 173.55(19) . . . . ?
C45 O11 C44 C43 67.1(2) . . . . ?
C45 O11 C44 C52 -172.16(17) . . . . ?
C45 C46 C47 C48 178.5(2) . . . . ?
C45 C46 C51 C50 -178.8(2) . . . . ?
C46 C47 C48 C49 0.6(4) . . . . ?
C47 C46 C51 C50 0.8(3) . . . . ?
C47 C48 C49 C50 0.1(4) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C49 C50 C51 C46 0.0(3) . . . . ?
C51 C46 C47 C48 -1.1(3) . . . . ?
C52 C53 C54 C55 -5.0(3) . . . . ?
C52 C53 C54 C59 177.0(2) . . . . ?
C53 C54 C55 C56 -176.9(2) . . . . ?
C53 C54 C59 C58 176.8(2) . . . . ?
C55 C56 C57 C58 -0.5(4) . . . . ?
C55 C54 C59 C58 -1.3(3) . . . . ?
C57 C56 C55 C54 -0.2(3) . . . . ?
C57 C58 C59 C54 0.6(4) . . . . ?
C59 C54 C55 C56 1.1(3) . . . . ?
C60 O9 C43 O10 -0.9(4) . . . . ?
C60 O9 C43 C44 -178.79(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
