# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 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_C12_TA_C12
_database_code_depnum_ccdc_archive 'CCDC 2369962'
loop_
_audit_author_name
_audit_author_address
'Karolina Matuszek'
;Monash University
Australia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C28 H54 O6'
_chemical_formula_sum            'C28 H54 O6'
_chemical_formula_weight         486.71
_chemical_absolute_configuration unk
_chemical_melting_point          340K
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
brennan

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           ' C 2y'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,y+1/2,-z

_symmetry_Int_Tables_number      5
_cell_length_a                   17.492(4)
_cell_length_b                   4.754(1)
_cell_length_c                   34.846(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                90
_cell_volume                     2866.5(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.7
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            colourless
_exptl_crystal_description       needle
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             1080.661
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.8200
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            23610
_diffrn_reflns_point_group_measured_fraction_full 0.9902
_diffrn_reflns_point_group_measured_fraction_max 0.8053
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.77
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.8200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Synchrotron
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_reflns_Friedel_coverage         0.787
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              46
_reflns_limit_l_min              -46
_reflns_number_gt                7128
_reflns_number_total             8137
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.4557
_refine_diff_density_min         -0.7366
_refine_diff_density_rms         0.2089
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.0(6)
_refine_ls_d_res_high            0.6668
_refine_ls_d_res_low             11.4902
_refine_ls_goodness_of_fit_ref   0.9969
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0858
_refine_ls_restrained_S_all      0.9968
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2201
_olex2_refinement_description    
;
;
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
O4 O 0.67848(6) 0.1381(3) 0.53954(3) 0.0330(2) Uani 1.000000
O2 O 0.57110(7) 0.1445(3) 0.45813(3) 0.0368(3) Uani 1.000000
O6 O 0.56166(6) 0.6786(3) 0.57103(3) 0.0330(3) Uani 1.000000
O5 O 0.67713(7) 0.5068(3) 0.59703(3) 0.0362(3) Uani 1.000000
O3 O 0.69659(7) 0.6607(3) 0.50334(3) 0.0343(3) Uani 1.000000
O1 O 0.65394(7) 0.4477(3) 0.43614(3) 0.0328(3) Uani 1.000000
C007 C 0.62380(8) 0.5147(3) 0.57140(4) 0.0293(3) Uani 1.000000
C13 C 0.61282(9) 0.3470(4) 0.46262(4) 0.0295(3) Uani 1.000000
C15 C 0.61863(8) 0.3374(3) 0.53453(4) 0.0284(3) Uani 1.000000
C18 C 0.52774(9) 0.8609(4) 0.67366(4) 0.0313(3) Uani 1.000000
C16 C 0.56170(10) 0.8522(4) 0.60557(4) 0.0327(3) Uani 1.000000
C14 C 0.62362(9) 0.5264(4) 0.49917(4) 0.0297(3) Uani 1.000000
C3 C 0.88305(10) 0.5458(4) 0.11135(5) 0.0355(3) Uani 1.000000
C7 C 0.78088(9) 0.5246(4) 0.24120(5) 0.0319(3) Uani 1.000000
C5 C 0.83164(10) 0.5371(4) 0.17610(5) 0.0326(3) Uani 1.000000
C9 C 0.73037(9) 0.5029(4) 0.30632(5) 0.0315(3) Uani 1.000000
C10 C 0.69821(9) 0.3155(4) 0.33559(5) 0.0305(3) Uani 1.000000
C20 C 0.48402(9) 0.8615(4) 0.74037(4) 0.0306(3) Uani 1.000000
C12 C 0.65284(9) 0.2863(4) 0.40074(4) 0.0312(3) Uani 1.000000
C25 C 0.36063(10) 0.6806(4) 0.90328(5) 0.0337(3) Uani 1.000000
C17 C 0.54130(10) 0.6788(4) 0.63923(5) 0.0354(3) Uani 1.000000
C21 C 0.46203(9) 0.6850(4) 0.77343(4) 0.0314(3) Uani 1.000000
C24 C 0.38235(10) 0.8566(4) 0.87005(5) 0.0323(3) Uani 1.000000
C22 C 0.43407(9) 0.8585(4) 0.80543(4) 0.0311(3) Uani 1.000000
C26 C 0.33016(11) 0.8522(4) 0.93469(5) 0.0376(4) Uani 1.000000
C23 C 0.41159(9) 0.6829(4) 0.83851(5) 0.0316(3) Uani 1.000000
C4 C 0.85401(10) 0.3680(4) 0.14245(5) 0.0333(3) Uani 1.000000
C2 C 0.90598(11) 0.3750(4) 0.07787(5) 0.0396(4) Uani 1.000000
C19 C 0.50746(10) 0.6865(4) 0.70743(5) 0.0326(3) Uani 1.000000
C8 C 0.75129(9) 0.3400(4) 0.27162(5) 0.0317(3) Uani 1.000000
C11 C 0.68572(9) 0.4736(4) 0.37215(5) 0.0312(3) Uani 1.000000
C6 C 0.80281(10) 0.3568(4) 0.20708(5) 0.0323(3) Uani 1.000000
C27 C 0.30711(12) 0.6707(5) 0.96704(5) 0.0462(4) Uani 1.000000
C1 C 0.93436(13) 0.5572(5) 0.04677(6) 0.0503(5) Uani 1.000000
H3 H 0.6886(15) 0.815(4) 0.5134(8) 0.052(7) Uiso 1.000000
H4 H 0.7228(14) 0.228(8) 0.5392(10) 0.082(11) Uiso 1.000000
H15 H 0.56894(8) 0.2385(3) 0.53065(4) 0.0340(3) Uiso 1.000000
H18a H 0.57399(9) 0.9696(4) 0.68231(4) 0.0376(4) Uiso 1.000000
H18b H 0.48604(9) 0.9918(4) 0.66541(4) 0.0376(4) Uiso 1.000000
H16a H 0.61240(10) 0.9356(4) 0.61273(4) 0.0392(4) Uiso 1.000000
H16b H 0.52454(10) 1.0035(4) 0.59993(4) 0.0392(4) Uiso 1.000000
H14 H 0.58280(9) 0.6690(4) 0.49728(4) 0.0357(4) Uiso 1.000000
H3a H 0.84294(10) 0.6780(4) 0.10115(5) 0.0426(4) Uiso 1.000000
H3b H 0.92743(10) 0.6536(4) 0.12314(5) 0.0426(4) Uiso 1.000000
H7a H 0.74124(9) 0.6602(4) 0.23155(5) 0.0383(4) Uiso 1.000000
H7b H 0.82577(9) 0.6284(4) 0.25333(5) 0.0383(4) Uiso 1.000000
H5a H 0.87618(10) 0.6441(4) 0.18791(5) 0.0391(4) Uiso 1.000000
H5b H 0.79153(10) 0.6701(4) 0.16614(5) 0.0391(4) Uiso 1.000000
H9a H 0.69229(9) 0.6452(4) 0.29714(5) 0.0378(4) Uiso 1.000000
H9b H 0.77609(9) 0.5984(4) 0.31915(5) 0.0378(4) Uiso 1.000000
H10a H 0.64940(9) 0.2363(4) 0.32361(5) 0.0366(4) Uiso 1.000000
H10b H 0.73374(9) 0.1611(4) 0.34265(5) 0.0366(4) Uiso 1.000000
H20a H 0.44048(9) 0.9794(4) 0.73019(4) 0.0367(4) Uiso 1.000000
H20b H 0.52658(9) 0.9841(4) 0.75044(4) 0.0367(4) Uiso 1.000000
H12a H 0.68390(9) 0.1176(4) 0.40573(4) 0.0375(4) Uiso 1.000000
H12b H 0.60037(9) 0.2315(4) 0.39054(4) 0.0375(4) Uiso 1.000000
H25a H 0.32151(10) 0.5452(4) 0.89289(5) 0.0404(4) Uiso 1.000000
H25b H 0.40576(10) 0.5762(4) 0.91495(5) 0.0404(4) Uiso 1.000000
H17a H 0.58292(10) 0.5475(4) 0.64749(5) 0.0424(4) Uiso 1.000000
H17b H 0.49501(10) 0.5704(4) 0.63055(5) 0.0424(4) Uiso 1.000000
H21a H 0.42156(9) 0.5545(4) 0.76308(4) 0.0376(4) Uiso 1.000000
H21b H 0.50654(9) 0.5752(4) 0.78457(4) 0.0376(4) Uiso 1.000000
H24a H 0.33745(10) 0.9632(4) 0.85859(5) 0.0388(4) Uiso 1.000000
H24b H 0.42209(10) 0.9900(4) 0.88035(5) 0.0388(4) Uiso 1.000000
H22a H 0.47466(9) 0.9883(4) 0.81584(4) 0.0373(4) Uiso 1.000000
H22b H 0.38976(9) 0.9691(4) 0.79423(4) 0.0373(4) Uiso 1.000000
H26a H 0.36968(11) 0.9842(4) 0.94567(5) 0.0452(4) Uiso 1.000000
H26b H 0.28563(11) 0.9598(4) 0.92304(5) 0.0452(4) Uiso 1.000000
H23a H 0.45616(9) 0.5750(4) 0.85004(5) 0.0379(4) Uiso 1.000000
H23b H 0.37165(9) 0.5508(4) 0.82806(5) 0.0379(4) Uiso 1.000000
H4a H 0.80941(10) 0.2613(4) 0.13067(5) 0.0400(4) Uiso 1.000000
H4b H 0.89398(10) 0.2347(4) 0.15247(5) 0.0400(4) Uiso 1.000000
H2a H 0.94650(11) 0.2440(4) 0.08795(5) 0.0476(5) Uiso 1.000000
H2b H 0.86178(11) 0.2661(4) 0.06611(5) 0.0476(5) Uiso 1.000000
H19a H 0.46536(10) 0.5603(4) 0.69787(5) 0.0391(4) Uiso 1.000000
H19b H 0.55175(10) 0.5719(4) 0.71754(5) 0.0391(4) Uiso 1.000000
H8a H 0.70598(9) 0.2387(4) 0.25949(5) 0.0380(4) Uiso 1.000000
H8b H 0.79064(9) 0.2022(4) 0.28082(5) 0.0380(4) Uiso 1.000000
H11a H 0.73464(9) 0.5505(4) 0.38438(5) 0.0375(4) Uiso 1.000000
H11b H 0.65066(9) 0.6294(4) 0.36512(5) 0.0375(4) Uiso 1.000000
H6a H 0.84276(10) 0.2226(4) 0.21681(5) 0.0387(4) Uiso 1.000000
H6b H 0.75803(10) 0.2511(4) 0.19527(5) 0.0387(4) Uiso 1.000000
H27a H 0.2706(8) 0.531(3) 0.95617(7) 0.0693(6) Uiso 1.000000
H27b H 0.3521(2) 0.580(3) 0.9806(4) 0.0693(6) Uiso 1.000000
H27c H 0.2840(10) 0.7867(8) 0.9848(3) 0.0693(6) Uiso 1.000000
H1a H 0.9495(11) 0.4388(6) 0.0269(3) 0.0755(7) Uiso 1.000000
H1b H 0.8936(4) 0.680(3) 0.0356(4) 0.0755(7) Uiso 1.000000
H1c H 0.9779(8) 0.667(3) 0.05823(12) 0.0755(7) Uiso 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C15 1.4041(18) . ?
O4 H4 0.887(18) . ?
O2 C13 1.204(2) . ?
O6 C007 1.3359(18) . ?
O6 C16 1.4593(18) . ?
O5 C007 1.194(2) . ?
O3 C14 1.4157(18) . ?
O3 H3 0.834(17) . ?
O1 C13 1.3389(19) . ?
O1 C12 1.4502(18) . ?
C007 C15 1.528(2) . ?
C13 C14 1.521(2) . ?
C15 C14 1.538(2) . ?
C15 H15 0.9800 . ?
C18 C17 1.526(2) . ?
C18 C19 1.523(2) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C16 C17 1.518(2) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C14 H14 0.9800 . ?
C3 C4 1.519(2) . ?
C3 C2 1.522(2) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C7 C8 1.524(2) . ?
C7 C6 1.527(2) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C5 C4 1.519(2) . ?
C5 C6 1.521(2) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C9 C10 1.523(2) . ?
C9 C8 1.525(2) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C10 C11 1.522(2) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C20 C21 1.520(2) . ?
C20 C19 1.522(2) . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C12 C11 1.511(2) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C25 C24 1.521(2) . ?
C25 C26 1.523(2) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C21 C22 1.524(2) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C24 C23 1.522(2) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C22 C23 1.521(2) . ?
C22 H22a 0.9700 . ?
C22 H22b 0.9700 . ?
C26 C27 1.520(2) . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C2 C1 1.526(3) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?

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
H4 O4 C15 108(3) . . ?
C16 O6 C007 114.82(11) . . ?
H3 O3 C14 103.7(18) . . ?
C12 O1 C13 117.11(12) . . ?
O5 C007 O6 124.84(14) . . ?
C15 C007 O6 111.45(12) . . ?
C15 C007 O5 123.71(13) . . ?
O1 C13 O2 124.93(14) . . ?
C14 C13 O2 123.74(13) . . ?
C14 C13 O1 111.31(13) . . ?
C007 C15 O4 108.45(11) . . ?
C14 C15 O4 111.42(11) . . ?
C14 C15 C007 110.38(12) . . ?
H15 C15 O4 108.85(8) . . ?
H15 C15 C007 108.85(7) . . ?
H15 C15 C14 108.85(7) . . ?
C19 C18 C17 112.29(14) . . ?
H18a C18 C17 109.15(9) . . ?
H18a C18 C19 109.15(8) . . ?
H18b C18 C17 109.15(9) . . ?
H18b C18 C19 109.15(9) . . ?
H18b C18 H18a 107.9 . . ?
C17 C16 O6 110.98(14) . . ?
H16a C16 O6 109.44(8) . . ?
H16a C16 C17 109.44(9) . . ?
H16b C16 O6 109.44(8) . . ?
H16b C16 C17 109.44(9) . . ?
H16b C16 H16a 108.0 . . ?
C13 C14 O3 109.78(11) . . ?
C15 C14 O3 109.72(12) . . ?
C15 C14 C13 109.20(13) . . ?
H14 C14 O3 109.37(9) . . ?
H14 C14 C13 109.37(8) . . ?
H14 C14 C15 109.37(8) . . ?
C2 C3 C4 113.79(15) . . ?
H3a C3 C4 108.80(9) . . ?
H3a C3 C2 108.80(9) . . ?
H3b C3 C4 108.80(9) . . ?
H3b C3 C2 108.80(9) . . ?
H3b C3 H3a 107.7 . . ?
C6 C7 C8 112.98(13) . . ?
H7a C7 C8 108.99(9) . . ?
H7a C7 C6 108.99(8) . . ?
H7b C7 C8 108.99(8) . . ?
H7b C7 C6 108.99(8) . . ?
H7b C7 H7a 107.8 . . ?
C6 C5 C4 113.52(14) . . ?
H5a C5 C4 108.86(9) . . ?
H5a C5 C6 108.86(8) . . ?
H5b C5 C4 108.86(8) . . ?
H5b C5 C6 108.86(9) . . ?
H5b C5 H5a 107.7 . . ?
C8 C9 C10 112.90(13) . . ?
H9a C9 C10 109.01(8) . . ?
H9a C9 C8 109.01(8) . . ?
H9b C9 C10 109.01(8) . . ?
H9b C9 C8 109.01(8) . . ?
H9b C9 H9a 107.8 . . ?
C11 C10 C9 112.59(14) . . ?
H10a C10 C9 109.08(8) . . ?
H10a C10 C11 109.08(8) . . ?
H10b C10 C9 109.08(8) . . ?
H10b C10 C11 109.08(9) . . ?
H10b C10 H10a 107.8 . . ?
C19 C20 C21 113.33(14) . . ?
H20a C20 C21 108.91(8) . . ?
H20a C20 C19 108.91(8) . . ?
H20b C20 C21 108.91(8) . . ?
H20b C20 C19 108.91(8) . . ?
H20b C20 H20a 107.7 . . ?
C11 C12 O1 106.87(13) . . ?
H12a C12 O1 110.35(8) . . ?
H12a C12 C11 110.35(9) . . ?
H12b C12 O1 110.35(7) . . ?
H12b C12 C11 110.35(8) . . ?
H12b C12 H12a 108.6 . . ?
C26 C25 C24 113.90(14) . . ?
H25a C25 C24 108.78(9) . . ?
H25a C25 C26 108.78(9) . . ?
H25b C25 C24 108.78(9) . . ?
H25b C25 C26 108.78(9) . . ?
H25b C25 H25a 107.7 . . ?
C16 C17 C18 112.35(14) . . ?
H17a C17 C18 109.13(9) . . ?
H17a C17 C16 109.13(9) . . ?
H17b C17 C18 109.13(9) . . ?
H17b C17 C16 109.13(9) . . ?
H17b C17 H17a 107.9 . . ?
C22 C21 C20 113.55(14) . . ?
H21a C21 C20 108.86(8) . . ?
H21a C21 C22 108.86(8) . . ?
H21b C21 C20 108.86(8) . . ?
H21b C21 C22 108.86(8) . . ?
H21b C21 H21a 107.7 . . ?
C23 C24 C25 113.52(14) . . ?
H24a C24 C25 108.86(9) . . ?
H24a C24 C23 108.86(9) . . ?
H24b C24 C25 108.86(9) . . ?
H24b C24 C23 108.86(9) . . ?
H24b C24 H24a 107.7 . . ?
C23 C22 C21 113.81(14) . . ?
H22a C22 C21 108.80(8) . . ?
H22a C22 C23 108.80(8) . . ?
H22b C22 C21 108.80(8) . . ?
H22b C22 C23 108.80(8) . . ?
H22b C22 H22a 107.7 . . ?
C27 C26 C25 112.82(15) . . ?
H26a C26 C25 109.02(9) . . ?
H26a C26 C27 109.02(10) . . ?
H26b C26 C25 109.02(9) . . ?
H26b C26 C27 109.02(11) . . ?
H26b C26 H26a 107.8 . . ?
C22 C23 C24 113.65(14) . . ?
H23a C23 C24 108.83(9) . . ?
H23a C23 C22 108.83(8) . . ?
H23b C23 C24 108.83(9) . . ?
H23b C23 C22 108.83(8) . . ?
H23b C23 H23a 107.7 . . ?
C5 C4 C3 114.02(14) . . ?
H4a C4 C3 108.75(9) . . ?
H4a C4 C5 108.75(9) . . ?
H4b C4 C3 108.75(9) . . ?
H4b C4 C5 108.75(8) . . ?
H4b C4 H4a 107.6 . . ?
C1 C2 C3 113.04(17) . . ?
H2a C2 C3 108.97(9) . . ?
H2a C2 C1 108.97(11) . . ?
H2b C2 C3 108.97(9) . . ?
H2b C2 C1 108.97(11) . . ?
H2b C2 H2a 107.8 . . ?
C20 C19 C18 113.84(14) . . ?
H19a C19 C18 108.79(8) . . ?
H19a C19 C20 108.79(8) . . ?
H19b C19 C18 108.79(9) . . ?
H19b C19 C20 108.79(8) . . ?
H19b C19 H19a 107.7 . . ?
C9 C8 C7 113.85(14) . . ?
H8a C8 C7 108.79(8) . . ?
H8a C8 C9 108.79(8) . . ?
H8b C8 C7 108.79(9) . . ?
H8b C8 C9 108.79(8) . . ?
H8b C8 H8a 107.7 . . ?
C12 C11 C10 112.09(13) . . ?
H11a C11 C10 109.19(8) . . ?
H11a C11 C12 109.19(8) . . ?
H11b C11 C10 109.19(9) . . ?
H11b C11 C12 109.19(9) . . ?
H11b C11 H11a 107.9 . . ?
C5 C6 C7 113.92(14) . . ?
H6a C6 C7 108.77(8) . . ?
H6a C6 C5 108.77(9) . . ?
H6b C6 C7 108.77(8) . . ?
H6b C6 C5 108.77(8) . . ?
H6b C6 H6a 107.7 . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H1a C1 C2 109.5 . . ?
H1b C1 C2 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C2 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 C15 C007 O6 -170.20(12) . . . . ?
O4 C15 C007 O5 10.09(16) . . . . ?
O4 C15 C14 O3 -57.09(13) . . . . ?
O4 C15 C14 C13 63.27(12) . . . . ?
O2 C13 O1 C12 -5.4(2) . . . . ?
O2 C13 C14 O3 154.47(16) . . . . ?
O2 C13 C14 C15 34.14(17) . . . . ?
O6 C007 C15 C14 67.48(14) . . . . ?
O6 C16 C17 C18 -170.55(12) . . . . ?
O5 C007 C15 C14 -112.22(16) . . . . ?
O3 C14 C13 O1 -27.04(15) . . . . ?
O3 C14 C15 C007 63.47(13) . . . . ?
O1 C13 C14 C15 -147.37(13) . . . . ?
O1 C12 C11 C10 172.04(12) . . . . ?
C007 C15 C14 C13 -176.17(12) . . . . ?
C18 C19 C20 C21 178.58(14) . . . . ?
C3 C4 C5 C6 -179.89(14) . . . . ?
C7 C8 C9 C10 177.91(14) . . . . ?
C7 C6 C5 C4 179.47(14) . . . . ?
C9 C10 C11 C12 179.26(13) . . . . ?
C20 C21 C22 C23 179.71(13) . . . . ?
C25 C24 C23 C22 -179.45(14) . . . . ?
C21 C22 C23 C24 -178.97(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O4 H4 1 0.8500 0.0200 -0.0370
O3 H3 1 0.8500 0.0200 0.0163

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_C18_TA_C18
_database_code_depnum_ccdc_archive 'CCDC 2369963'
loop_
_audit_author_name
_audit_author_address
'Karolina Matuszek'
;Monash University
Australia
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C40 H78 O6'
_chemical_formula_sum            'C40 H78 O6'
_chemical_formula_weight         655.02
_chemical_absolute_configuration unk
_chemical_melting_point          355K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.197(4)
_cell_length_b                   4.7630(10)
_cell_length_c                   45.953(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.13(3)
_cell_angle_gamma                90
_cell_volume                     3976.9(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      4.8
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needele
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            21441
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         0.444
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Synchrotron
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                4409
_reflns_number_total             6683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 1271 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1703P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2764
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1A), C21(H21)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B),
  C19(H19A,H19B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B),
  C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
1.c Tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
1.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.3378(2) 0.5304(10) 0.02667(9) 0.0602(10) Uani 1 1 d . . . . .
H1 H 0.298793 0.450350 0.029289 0.090 Uiso 1 1 calc R U . . .
O2 O 0.3655(2) 0.1641(10) 0.06962(9) 0.0608(10) Uani 1 1 d . . . . .
O3 O 0.46394(19) -0.0058(10) 0.04845(8) 0.0547(10) Uani 1 1 d . . . . .
O4 O 0.3034(2) 0.0066(10) 0.00019(9) 0.0585(10) Uani 1 1 d . . . . .
H4 H 0.311165 -0.152629 0.006401 0.088 Uiso 1 1 calc R U . . .
O5 O 0.3997(2) 0.5203(10) -0.03605(8) 0.0630(11) Uani 1 1 d . . . . .
O6 O 0.3123(2) 0.2132(9) -0.05082(8) 0.0562(10) Uani 1 1 d . . . . .
C1 C 0.3922(3) 0.3312(12) 0.02191(12) 0.0516(14) Uani 1 1 d . . . . .
H1A H 0.438235 0.428546 0.018297 0.062 Uiso 1 1 calc R U . . .
C2 C 0.4035(3) 0.1525(13) 0.04943(13) 0.0528(13) Uani 1 1 d . . . . .
C3 C 0.4814(3) -0.1684(13) 0.07506(12) 0.0543(14) Uani 1 1 d . . . . .
H3A H 0.515199 -0.318720 0.070847 0.065 Uiso 1 1 calc R U . . .
H3B H 0.436775 -0.252203 0.081752 0.065 Uiso 1 1 calc R U . . .
C4 C 0.5156(3) 0.0166(14) 0.09854(13) 0.0605(15) Uani 1 1 d . . . . .
H4A H 0.478303 0.142125 0.105426 0.073 Uiso 1 1 calc R U . . .
H4B H 0.553538 0.130637 0.090392 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5491(3) -0.1497(11) 0.12421(13) 0.0502(13) Uani 1 1 d . . . . .
H5A H 0.511235 -0.266010 0.132071 0.060 Uiso 1 1 calc R U . . .
H5B H 0.586744 -0.273456 0.117275 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5832(3) 0.0329(12) 0.14849(12) 0.0481(13) Uani 1 1 d . . . . .
H6A H 0.614955 0.170696 0.140034 0.058 Uiso 1 1 calc R U . . .
H6B H 0.544151 0.133984 0.157547 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6274(3) -0.1282(10) 0.17186(12) 0.0449(12) Uani 1 1 d . . . . .
H7A H 0.595384 -0.264002 0.180471 0.054 Uiso 1 1 calc R U . . .
H7B H 0.665861 -0.231758 0.162707 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6627(3) 0.0515(10) 0.19598(12) 0.0459(12) Uani 1 1 d . . . . .
H8A H 0.624201 0.144900 0.206113 0.055 Uiso 1 1 calc R U . . .
H8B H 0.692286 0.195477 0.187346 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7111(3) -0.1133(10) 0.21807(12) 0.0445(12) Uani 1 1 d . . . . .
H9A H 0.681335 -0.256586 0.226719 0.053 Uiso 1 1 calc R U . . .
H9B H 0.749255 -0.207912 0.207848 0.053 Uiso 1 1 calc R U . . .
C10 C 0.7472(3) 0.0631(10) 0.24222(12) 0.0434(12) Uani 1 1 d . . . . .
H10A H 0.709172 0.155309 0.252715 0.052 Uiso 1 1 calc R U . . .
H10B H 0.776588 0.207933 0.233634 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7961(3) -0.1051(10) 0.26375(12) 0.0437(12) Uani 1 1 d . . . . .
H11A H 0.766682 -0.250552 0.272214 0.052 Uiso 1 1 calc R U . . .
H11B H 0.834140 -0.196834 0.253215 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8325(3) 0.0690(10) 0.28822(12) 0.0434(12) Uani 1 1 d . . . . .
H12A H 0.794541 0.160386 0.298811 0.052 Uiso 1 1 calc R U . . .
H12B H 0.861953 0.214599 0.279783 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8817(3) -0.1019(11) 0.30970(12) 0.0428(12) Uani 1 1 d . . . . .
H13A H 0.852209 -0.247631 0.318108 0.051 Uiso 1 1 calc R U . . .
H13B H 0.919628 -0.193198 0.299097 0.051 Uiso 1 1 calc R U . . .
C14 C 0.9181(3) 0.0713(10) 0.33421(12) 0.0429(12) Uani 1 1 d . . . . .
H14A H 0.880182 0.163622 0.344757 0.051 Uiso 1 1 calc R U . . .
H14B H 0.947868 0.216267 0.325828 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9666(3) -0.1003(10) 0.35565(12) 0.0435(12) Uani 1 1 d . . . . .
H15A H 0.936866 -0.246275 0.363882 0.052 Uiso 1 1 calc R U . . .
H15B H 1.004683 -0.191489 0.345100 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0027(3) 0.0707(9) 0.38034(12) 0.0447(13) Uani 1 1 d . . . . .
H16A H 0.964659 0.160814 0.390987 0.054 Uiso 1 1 calc R U . . .
H16B H 1.032245 0.217343 0.372121 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0516(3) -0.1018(10) 0.40162(11) 0.0440(12) Uani 1 1 d . . . . .
H17A H 1.022069 -0.249006 0.409747 0.053 Uiso 1 1 calc R U . . .
H17B H 1.089711 -0.191383 0.390962 0.053 Uiso 1 1 calc R U . . .
C18 C 1.0877(3) 0.0674(10) 0.42646(12) 0.0474(13) Uani 1 1 d . . . . .
H18A H 1.116393 0.217098 0.418342 0.057 Uiso 1 1 calc R U . . .
H18B H 1.049572 0.153697 0.437388 0.057 Uiso 1 1 calc R U . . .
C19 C 1.1375(3) -0.1032(12) 0.44723(12) 0.0512(13) Uani 1 1 d . . . . .
H19A H 1.174921 -0.193131 0.436232 0.061 Uiso 1 1 calc R U . . .
H19B H 1.108544 -0.250065 0.455715 0.061 Uiso 1 1 calc R U . . .
C20 C 1.1750(3) 0.0676(13) 0.47166(12) 0.0592(15) Uani 1 1 d . . . . .
H20A H 1.206921 -0.052132 0.483457 0.089 Uiso 1 1 calc R U . . .
H20B H 1.138474 0.147733 0.483464 0.089 Uiso 1 1 calc R U . . .
H20C H 1.203390 0.215043 0.463506 0.089 Uiso 1 1 calc R U . . .
C21 C 0.3710(3) 0.1396(12) -0.00446(13) 0.0524(14) Uani 1 1 d . . . . .
H21 H 0.409264 -0.002665 -0.006515 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3641(3) 0.3188(12) -0.03194(13) 0.0489(13) Uani 1 1 d . . . . .
C23 C 0.2949(3) 0.3735(12) -0.07749(12) 0.0511(14) Uani 1 1 d . . . . .
H23A H 0.339854 0.426706 -0.086490 0.061 Uiso 1 1 calc R U . . .
H23B H 0.268206 0.542946 -0.073016 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2483(3) 0.1887(12) -0.09791(13) 0.0497(13) Uani 1 1 d . . . . .
H24A H 0.207738 0.112962 -0.087521 0.060 Uiso 1 1 calc R U . . .
H24B H 0.277812 0.032234 -0.104069 0.060 Uiso 1 1 calc R U . . .
C25 C 0.2177(3) 0.3457(11) -0.12466(12) 0.0485(13) Uani 1 1 d . . . . .
H25A H 0.258398 0.418894 -0.135141 0.058 Uiso 1 1 calc R U . . .
H25B H 0.189072 0.504330 -0.118409 0.058 Uiso 1 1 calc R U . . .
C26 C 0.1695(3) 0.1656(11) -0.14526(12) 0.0472(13) Uani 1 1 d . . . . .
H26A H 0.199384 0.016638 -0.152865 0.057 Uiso 1 1 calc R U . . .
H26B H 0.131501 0.078583 -0.134335 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1334(3) 0.3268(11) -0.17061(12) 0.0469(13) Uani 1 1 d . . . . .
H27A H 0.171532 0.415852 -0.181297 0.056 Uiso 1 1 calc R U . . .
H27B H 0.103276 0.474524 -0.162919 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0855(3) 0.1509(11) -0.19177(12) 0.0461(13) Uani 1 1 d . . . . .
H28A H 0.115635 0.004917 -0.199775 0.055 Uiso 1 1 calc R U . . .
H28B H 0.047583 0.059886 -0.181121 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0490(3) 0.3183(10) -0.21676(12) 0.0440(12) Uani 1 1 d . . . . .
H29A H 0.087091 0.408684 -0.227403 0.053 Uiso 1 1 calc R U . . .
H29B H 0.019264 0.464999 -0.208697 0.053 Uiso 1 1 calc R U . . .
C30 C 0.0005(3) 0.1450(11) -0.23813(12) 0.0442(12) Uani 1 1 d . . . . .
H30A H 0.030255 -0.001029 -0.246313 0.053 Uiso 1 1 calc R U . . .
H30B H -0.037515 0.054078 -0.227516 0.053 Uiso 1 1 calc R U . . .
C31 C -0.0358(3) 0.3146(10) -0.26286(12) 0.0435(12) Uani 1 1 d . . . . .
H31A H 0.002265 0.405447 -0.273444 0.052 Uiso 1 1 calc R U . . .
H31B H -0.065430 0.460898 -0.254638 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0844(3) 0.1442(11) -0.28426(12) 0.0436(12) Uani 1 1 d . . . . .
H32A H -0.054746 -0.001276 -0.292604 0.052 Uiso 1 1 calc R U . . .
H32B H -0.122348 0.052545 -0.273684 0.052 Uiso 1 1 calc R U . . .
C33 C -0.1209(3) 0.3159(10) -0.30884(12) 0.0436(12) Uani 1 1 d . . . . .
H33A H -0.082861 0.406813 -0.319462 0.052 Uiso 1 1 calc R U . . .
H33B H -0.150227 0.462187 -0.300472 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1700(3) 0.1469(11) -0.33027(12) 0.0446(12) Uani 1 1 d . . . . .
H34A H -0.140703 0.000374 -0.338641 0.054 Uiso 1 1 calc R U . . .
H34B H -0.208144 0.056555 -0.319697 0.054 Uiso 1 1 calc R U . . .
C35 C -0.2059(3) 0.3195(10) -0.35470(12) 0.0444(12) Uani 1 1 d . . . . .
H35A H -0.167583 0.408823 -0.365316 0.053 Uiso 1 1 calc R U . . .
H35B H -0.234694 0.467031 -0.346284 0.053 Uiso 1 1 calc R U . . .
C36 C -0.2556(3) 0.1537(11) -0.37620(12) 0.0448(12) Uani 1 1 d . . . . .
H36A H -0.226876 0.005738 -0.384602 0.054 Uiso 1 1 calc R U . . .
H36B H -0.294080 0.065088 -0.365636 0.054 Uiso 1 1 calc R U . . .
C37 C -0.2910(3) 0.3282(11) -0.40064(12) 0.0464(13) Uani 1 1 d . . . . .
H37A H -0.320118 0.474905 -0.392213 0.056 Uiso 1 1 calc R U . . .
H37B H -0.252506 0.418509 -0.411032 0.056 Uiso 1 1 calc R U . . .
C38 C -0.3398(3) 0.1649(12) -0.42225(12) 0.0482(13) Uani 1 1 d . . . . .
H38A H -0.378391 0.074715 -0.411882 0.058 Uiso 1 1 calc R U . . .
H38B H -0.310763 0.018243 -0.430699 0.058 Uiso 1 1 calc R U . . .
C39 C -0.3751(3) 0.3404(12) -0.44664(12) 0.0519(13) Uani 1 1 d . . . . .
H39A H -0.336666 0.437297 -0.456499 0.062 Uiso 1 1 calc R U . . .
H39B H -0.405992 0.481763 -0.438280 0.062 Uiso 1 1 calc R U . . .
C40 C -0.4213(4) 0.1725(16) -0.46896(14) 0.0691(17) Uani 1 1 d . . . . .
H40A H -0.457598 0.066711 -0.459266 0.104 Uiso 1 1 calc R U . . .
H40B H -0.390093 0.046338 -0.478947 0.104 Uiso 1 1 calc R U . . .
H40C H -0.445270 0.298099 -0.482766 0.104 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 H1 0.8200 . ?
O1 C1 1.397(6) . ?
O2 C2 1.189(6) . ?
O3 C2 1.335(7) . ?
O3 C3 1.467(6) . ?
O4 H4 0.8200 . ?
O4 C21 1.410(6) . ?
O5 C22 1.179(6) . ?
O6 C22 1.343(6) . ?
O6 C23 1.464(6) . ?
C1 H1A 0.9800 . ?
C1 C2 1.529(8) . ?
C1 C21 1.549(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.502(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.521(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.530(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.519(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.524(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.525(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.518(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.515(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.518(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.524(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.518(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.515(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.521(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.527(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.516(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.520(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.518(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.511(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.524(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.513(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.511(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.513(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.518(8) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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 H1 109.5 . . ?
C2 O3 C3 114.3(4) . . ?
C21 O4 H4 109.5 . . ?
C22 O6 C23 117.2(4) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 C2 108.3(4) . . ?
O1 C1 C21 112.0(4) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 C21 109.6(4) . . ?
C21 C1 H1A 109.0 . . ?
O2 C2 O3 124.6(6) . . ?
O2 C2 C1 124.1(5) . . ?
O3 C2 C1 111.1(4) . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 C4 110.6(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.6(5) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.7(5) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.2(4) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 114.8(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.7(4) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.5(4) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.6(4) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.2(4) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
C11 C12 C13 113.8(4) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.9(4) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C13 C14 C15 113.7(4) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.0(4) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.8(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C16 114.2(4) . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.1(4) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C18 C19 C20 114.1(4) . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 C1 109.1(5) . . ?
O4 C21 H21 109.6 . . ?
O4 C21 C22 110.1(4) . . ?
C1 C21 H21 109.6 . . ?
C22 C21 C1 108.9(4) . . ?
C22 C21 H21 109.6 . . ?
O5 C22 O6 125.0(5) . . ?
O5 C22 C21 124.6(5) . . ?
O6 C22 C21 110.4(4) . . ?
O6 C23 H23A 110.2 . . ?
O6 C23 H23B 110.2 . . ?
O6 C23 C24 107.7(4) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 C25 112.6(4) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.6(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(4) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.0(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.9(4) . . ?
C29 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C28 C29 C30 114.6(4) . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.0(4) . . ?
C31 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.5(4) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.2(4) . . ?
C33 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.4(4) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.0(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.6(4) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C37 C36 C35 114.2(4) . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.6(4) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C37 C38 C39 114.4(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 114.0(5) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
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 . . ?

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 O2 8.3(8) . . . . ?
O1 C1 C2 O3 -168.2(4) . . . . ?
O1 C1 C21 O4 -57.3(5) . . . . ?
O1 C1 C21 C22 62.9(5) . . . . ?
O3 C3 C4 C5 -168.0(4) . . . . ?
O4 C21 C22 O5 152.6(5) . . . . ?
O4 C21 C22 O6 -28.0(6) . . . . ?
O6 C23 C24 C25 171.9(4) . . . . ?
C1 C21 C22 O5 33.0(7) . . . . ?
C1 C21 C22 O6 -147.7(4) . . . . ?
C2 O3 C3 C4 -77.1(5) . . . . ?
C2 C1 C21 O4 62.9(5) . . . . ?
C2 C1 C21 C22 -176.9(4) . . . . ?
C3 O3 C2 O2 -0.6(8) . . . . ?
C3 O3 C2 C1 175.9(4) . . . . ?
C3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 -170.6(4) . . . . ?
C5 C6 C7 C8 179.1(4) . . . . ?
C6 C7 C8 C9 -176.1(4) . . . . ?
C7 C8 C9 C10 179.6(4) . . . . ?
C8 C9 C10 C11 -179.2(4) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C10 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -180.0(4) . . . . ?
C12 C13 C14 C15 179.6(4) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C17 -179.6(4) . . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
C16 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C19 C20 178.6(4) . . . . ?
C21 C1 C2 O2 -114.1(6) . . . . ?
C21 C1 C2 O3 69.3(5) . . . . ?
C22 O6 C23 C24 168.3(4) . . . . ?
C23 O6 C22 O5 -5.1(8) . . . . ?
C23 O6 C22 C21 175.5(4) . . . . ?
C23 C24 C25 C26 -179.0(4) . . . . ?
C24 C25 C26 C27 174.9(4) . . . . ?
C25 C26 C27 C28 179.3(4) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 179.7(4) . . . . ?
C29 C30 C31 C32 -179.9(4) . . . . ?
C30 C31 C32 C33 179.7(4) . . . . ?
C31 C32 C33 C34 -179.7(4) . . . . ?
C32 C33 C34 C35 -179.8(4) . . . . ?
C33 C34 C35 C36 -179.6(4) . . . . ?
C34 C35 C36 C37 -179.8(4) . . . . ?
C35 C36 C37 C38 179.4(4) . . . . ?
C36 C37 C38 C39 -180.0(4) . . . . ?
C37 C38 C39 C40 177.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
