# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2479981'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-10-23 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 O5'
_chemical_formula_weight         578.71

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'

_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                   9.4477(14)
_cell_length_b                   9.5257(14)
_cell_length_c                   34.801(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.218(4)
_cell_angle_gamma                90
_cell_volume                     3132.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9877
_cell_measurement_theta_min      2.2165
_cell_measurement_theta_max      26.125

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.818
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            123598
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13893
_reflns_number_gt                12886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²+16.0330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5078 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(4)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13893
_refine_ls_number_parameters     939
_refine_ls_number_restraints     317
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.3244
_refine_ls_wR_factor_gt          0.3212
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.330
_refine_ls_shift/su_max          1.528
_refine_ls_shift/su_mean         0.011

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
O13A O -0.1083(8) 0.5063(7) 0.6068(2) 0.0402(17) Uani 1 1 d D . . . .
O14A O -0.0055(6) 0.8653(6) 0.58420(16) 0.0220(11) Uani 1 1 d . . . . .
O15A O 0.1921(5) 0.8636(6) 0.62189(15) 0.0214(11) Uani 1 1 d . . . . .
O19A O 0.0762(5) 0.5354(6) 0.66652(16) 0.0204(11) Uani 1 1 d D . . . .
H19A H 0.121313 0.481119 0.652000 0.14(9) Uiso 1 1 calc DR . . . .
O13B O 0.5718(7) 0.4315(7) 0.81286(17) 0.0322(14) Uani 1 1 d D . . . .
H13B H 0.537232 0.473754 0.831818 0.048 Uiso 1 1 calc DR U . . .
O14B O 0.7110(6) 0.1862(7) 0.88521(16) 0.0273(12) Uani 1 1 d . . . . .
O15B O 0.5133(7) 0.2227(7) 0.92173(17) 0.0323(14) Uani 1 1 d . . . . .
O19B O 0.4598(10) 0.5509(9) 0.8738(2) 0.054(2) Uani 1 1 d D . . . .
O1W O 0.288(5) 0.783(5) 0.8702(15) 0.037(7) Uani 0.448(19) 1 d . U P A 2
O1X O 0.298(3) 0.338(3) 0.6506(7) 0.031(5) Uani 0.600(18) 1 d . U P B 1
O1Y O 0.293(6) 0.345(6) 0.6418(15) 0.053(9) Uani 0.400(18) 1 d . U P B 2
O1Z O 0.291(5) 0.760(5) 0.8777(14) 0.054(8) Uani 0.552(19) 1 d . U P A 1
C1A C -0.4159(9) 0.6065(12) 0.5224(3) 0.034(2) Uani 1 1 d . . . . .
H1A H -0.451334 0.549478 0.502142 0.041 Uiso 1 1 calc R U . . .
C2A C -0.2815(9) 0.5817(10) 0.5366(2) 0.0293(18) Uani 1 1 d . . . . .
H2A H -0.226666 0.507159 0.526328 0.035 Uiso 1 1 calc R U . . .
C3A C -0.2256(8) 0.6646(9) 0.5658(2) 0.0223(15) Uani 1 1 d . . . . .
C4A C -0.3091(8) 0.7708(8) 0.5810(2) 0.0229(15) Uani 1 1 d . . . . .
H4A H -0.274354 0.827388 0.601396 0.027 Uiso 1 1 calc R U . . .
C5A C -0.4441(8) 0.7940(9) 0.5661(2) 0.0265(16) Uani 1 1 d . . . . .
H5A H -0.500131 0.868128 0.576171 0.032 Uiso 1 1 calc R U . . .
C6A C -0.4983(9) 0.7103(10) 0.5367(2) 0.0309(19) Uani 1 1 d . . . . .
H6A H -0.590944 0.725783 0.526845 0.037 Uiso 1 1 calc R U . . .
C7A C 0.1367(10) 0.6372(16) 0.4913(3) 0.055(4) Uani 1 1 d . . . . .
H7A H 0.148627 0.699576 0.470229 0.066 Uiso 1 1 calc R U . . .
C8A C 0.0395(9) 0.6757(12) 0.5193(3) 0.036(2) Uani 1 1 d . . . . .
H8A H -0.014473 0.759459 0.517112 0.043 Uiso 1 1 calc R U . . .
C9A C 0.0247(9) 0.5867(11) 0.5505(3) 0.036(2) Uani 1 1 d . . . . .
C10A C 0.1041(11) 0.4669(13) 0.5523(4) 0.050(3) Uani 1 1 d . . . . .
H10A H 0.095968 0.405316 0.573616 0.060 Uiso 1 1 calc R U . . .
C11A C 0.2017(12) 0.4348(19) 0.5210(6) 0.078(6) Uani 1 1 d . . . . .
H11A H 0.256996 0.351509 0.521653 0.094 Uiso 1 1 calc R U . . .
C12A C 0.2125(12) 0.524(2) 0.4914(4) 0.073(5) Uani 1 1 d . . . . .
H12A H 0.274870 0.504025 0.470731 0.088 Uiso 1 1 calc R U . . .
C13A C -0.0778(8) 0.6253(8) 0.5826(2) 0.0228(15) Uani 1 1 d . . . . .
C14A C -0.0169(8) 0.7450(8) 0.6078(2) 0.0202(14) Uani 1 1 d . . . . .
H14A H -0.083963 0.765051 0.629250 0.024 Uiso 1 1 calc R U . . .
C15A C 0.1337(8) 0.7273(8) 0.6243(2) 0.0223(15) Uani 1 1 d . . . . .
H15A H 0.188614 0.662570 0.607351 0.027 Uiso 1 1 calc R U . . .
C16A C 0.1026(8) 0.9519(8) 0.5983(2) 0.0215(15) Uani 1 1 d . . . . .
C17A C 0.1874(10) 1.0032(11) 0.5645(3) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.222259 0.922619 0.549826 0.054 Uiso 1 1 calc R U . . .
H17B H 0.267876 1.058861 0.573760 0.054 Uiso 1 1 calc R U . . .
H17C H 0.127292 1.061586 0.547973 0.054 Uiso 1 1 calc R U . . .
C18A C 0.0411(11) 1.0697(9) 0.6228(3) 0.035(2) Uani 1 1 d . . . . .
H18A H -0.035040 1.116604 0.608535 0.052 Uiso 1 1 calc R U . . .
H18B H 0.115618 1.137739 0.628899 0.052 Uiso 1 1 calc R U . . .
H18C H 0.003201 1.030339 0.646644 0.052 Uiso 1 1 calc R U . . .
C19A C 0.1418(7) 0.6737(8) 0.6660(2) 0.0201(14) Uani 1 1 d . . . . .
C20A C 0.0582(8) 0.7697(8) 0.6926(2) 0.0211(15) Uani 1 1 d . . . . .
C21A C 0.1220(9) 0.8952(8) 0.7048(2) 0.0253(16) Uani 1 1 d . . . . .
H21A H 0.218856 0.912391 0.699237 0.030 Uiso 1 1 calc R U . . .
C22A C 0.0439(10) 0.9948(10) 0.7251(3) 0.0329(19) Uani 1 1 d . . . . .
H22A H 0.086207 1.081191 0.732431 0.039 Uiso 1 1 calc R U . . .
C23A C -0.0933(11) 0.9676(10) 0.7342(3) 0.037(2) Uani 1 1 d . . . . .
H23A H -0.146223 1.035386 0.748082 0.044 Uiso 1 1 calc R U . . .
C24A C -0.1584(10) 0.8398(11) 0.7233(3) 0.036(2) Uani 1 1 d . . . . .
H24A H -0.253903 0.820840 0.729999 0.043 Uiso 1 1 calc R U . . .
C25A C -0.0808(9) 0.7440(10) 0.7030(3) 0.0291(17) Uani 1 1 d . . . . .
H25A H -0.123516 0.657577 0.695731 0.035 Uiso 1 1 calc R U . . .
C26A C 0.2939(8) 0.6536(8) 0.6804(2) 0.0211(15) Uani 1 1 d . . . . .
C27A C 0.3085(8) 0.6033(9) 0.7181(2) 0.0244(16) Uani 1 1 d . . . . .
H27A H 0.226478 0.588702 0.733322 0.029 Uiso 1 1 calc R U . . .
C28A C 0.4418(9) 0.5743(10) 0.7337(3) 0.0306(18) Uani 1 1 d . . . . .
H28A H 0.451135 0.537659 0.758957 0.037 Uiso 1 1 calc R U . . .
C29A C 0.5604(9) 0.6004(10) 0.7114(3) 0.0321(19) Uani 1 1 d . . . . .
H29A H 0.651850 0.582237 0.721638 0.039 Uiso 1 1 calc R U . . .
C30A C 0.5476(9) 0.6524(10) 0.6744(3) 0.0327(19) Uani 1 1 d . . . . .
H30A H 0.629703 0.669864 0.659436 0.039 Uiso 1 1 calc R U . . .
C31A C 0.4126(8) 0.6793(9) 0.6591(2) 0.0252(16) Uani 1 1 d . . . . .
H31A H 0.403500 0.715535 0.633781 0.030 Uiso 1 1 calc R U . . .
C1B C 0.9320(11) 0.3543(10) 0.7520(3) 0.036(2) Uani 1 1 d . . . . .
H1B H 0.937572 0.377279 0.725510 0.043 Uiso 1 1 calc R U . . .
C2B C 0.7988(10) 0.3447(10) 0.7696(3) 0.0314(18) Uani 1 1 d . . . . .
H2B H 0.714996 0.359848 0.755027 0.038 Uiso 1 1 calc R U . . .
C3B C 0.7909(9) 0.3133(10) 0.8080(2) 0.0268(17) Uani 1 1 d . . . . .
C4B C 0.9161(9) 0.2878(11) 0.8283(3) 0.0323(19) Uani 1 1 d . . . . .
H4B H 0.911131 0.262974 0.854671 0.039 Uiso 1 1 calc R U . . .
C5B C 1.0471(9) 0.2976(10) 0.8109(3) 0.0331(19) Uani 1 1 d . . . . .
H5B H 1.130922 0.281571 0.825424 0.040 Uiso 1 1 calc R U . . .
C6B C 1.0556(9) 0.3306(9) 0.7727(3) 0.0329(19) Uani 1 1 d . . . . .
H6B H 1.145053 0.337327 0.760505 0.039 Uiso 1 1 calc R U . . .
C7B C 0.5609(10) -0.0689(10) 0.7950(3) 0.0322(19) Uani 1 1 d . . . . .
H7B H 0.608995 -0.156071 0.792694 0.039 Uiso 1 1 calc R U . . .
C8B C 0.6332(9) 0.0475(10) 0.8071(2) 0.0297(18) Uani 1 1 d . . . . .
H8B H 0.731491 0.040197 0.812529 0.036 Uiso 1 1 calc R U . . .
C9B C 0.5647(8) 0.1791(10) 0.8116(2) 0.0256(16) Uani 1 1 d . . . . .
C10B C 0.4236(9) 0.1869(12) 0.8026(2) 0.035(2) Uani 1 1 d . . . . .
H10B H 0.375697 0.274445 0.803997 0.042 Uiso 1 1 calc R U . . .
C11B C 0.3475(10) 0.0621(14) 0.7910(3) 0.043(3) Uani 1 1 d . . . . .
H11B H 0.248156 0.066465 0.786901 0.052 Uiso 1 1 calc R U . . .
C12B C 0.4165(10) -0.0604(13) 0.7860(3) 0.043(2) Uani 1 1 d . . . . .
H12B H 0.367562 -0.140319 0.776436 0.051 Uiso 1 1 calc R U . . .
C13B C 0.6437(8) 0.3061(10) 0.8259(2) 0.0260(17) Uani 1 1 d . . . . .
C14B C 0.6503(8) 0.3129(9) 0.8710(2) 0.0245(16) Uani 1 1 d . . . . .
H14B H 0.708617 0.395090 0.879375 0.029 Uiso 1 1 calc R U . . .
C15B C 0.5014(9) 0.3175(10) 0.8911(2) 0.0276(17) Uani 1 1 d . . . . .
H15B H 0.427244 0.283828 0.872690 0.033 Uiso 1 1 calc R U . . .
C16B C 0.6231(9) 0.1240(11) 0.9139(2) 0.0316(19) Uani 1 1 d . . . . .
C17B C 0.5587(10) -0.0098(11) 0.8991(3) 0.036(2) Uani 1 1 d . . . . .
H17D H 0.629130 -0.061208 0.883990 0.054 Uiso 1 1 calc R U . . .
H17E H 0.476894 0.012360 0.882783 0.054 Uiso 1 1 calc R U . . .
H17F H 0.528228 -0.067750 0.920778 0.054 Uiso 1 1 calc R U . . .
C18B C 0.7102(11) 0.1084(13) 0.9502(3) 0.041(2) Uani 1 1 d . . . . .
H18D H 0.793151 0.049783 0.944980 0.061 Uiso 1 1 calc R U . . .
H18E H 0.652607 0.064176 0.970199 0.061 Uiso 1 1 calc R U . . .
H18F H 0.741270 0.201238 0.958986 0.061 Uiso 1 1 calc R U . . .
C19B C 0.4583(10) 0.4601(12) 0.9072(3) 0.037(2) Uani 1 1 d . . . . .
C20B C 0.5564(10) 0.5147(12) 0.9379(3) 0.040(2) Uani 1 1 d . . . . .
C21B C 0.5643(10) 0.4540(15) 0.9743(3) 0.045(3) Uani 1 1 d . . . . .
H21B H 0.510395 0.371859 0.979246 0.054 Uiso 1 1 calc R U . . .
C22B C 0.6461(13) 0.5075(18) 1.0029(3) 0.063(4) Uani 1 1 d . . . . .
H22B H 0.647826 0.463636 1.027362 0.075 Uiso 1 1 calc R U . . .
C23B C 0.7287(14) 0.629(2) 0.9961(5) 0.077(5) Uani 1 1 d . . . . .
H23B H 0.785968 0.667719 1.015918 0.092 Uiso 1 1 calc R U . . .
C24B C 0.7244(15) 0.6884(15) 0.9606(5) 0.072(4) Uani 1 1 d . . . . .
H24B H 0.778827 0.770349 0.955849 0.086 Uiso 1 1 calc R U . . .
C25B C 0.6434(14) 0.6333(13) 0.9315(4) 0.057(3) Uani 1 1 d . . . . .
H25B H 0.645701 0.675226 0.906713 0.069 Uiso 1 1 calc R U . . .
C26B C 0.3074(11) 0.4590(15) 0.9230(3) 0.046(2) Uani 1 1 d . U . . .
C27B C 0.2571(14) 0.566(2) 0.9449(4) 0.069(3) Uani 1 1 d . U . . .
H27B H 0.321042 0.637839 0.952494 0.082 Uiso 1 1 calc R U . . .
C28B C 0.1172(15) 0.576(2) 0.9567(4) 0.075(3) Uani 1 1 d . U . . .
H28B H 0.084725 0.658110 0.969415 0.091 Uiso 1 1 calc R U . . .
C29B C 0.0257(12) 0.466(2) 0.9497(3) 0.066(3) Uani 1 1 d . U . . .
H29B H -0.068437 0.466698 0.959194 0.079 Uiso 1 1 calc R U . . .
C30B C 0.0750(12) 0.3570(19) 0.9287(3) 0.062(3) Uani 1 1 d . U . . .
H30B H 0.013105 0.280938 0.923232 0.074 Uiso 1 1 calc R U . . .
C31B C 0.2120(11) 0.3518(16) 0.9151(3) 0.054(2) Uani 1 1 d . U . . .
H31B H 0.241281 0.273950 0.900028 0.064 Uiso 1 1 calc R U . . .
C1W C 0.171(2) 0.742(3) 0.8708(10) 0.046(5) Uani 0.448(19) 1 d . U P A 2
C2W C 0.049(2) 0.829(3) 0.8880(9) 0.051(5) Uani 0.448(19) 1 d . U P A 2
H2W H -0.009905 0.758499 0.902063 0.061 Uiso 0.448(19) 1 calc R U P A 2
C3W C -0.044(3) 0.883(4) 0.8585(12) 0.053(6) Uani 0.448(19) 1 d . U P A 2
H3W1 H 0.009807 0.943648 0.840716 0.064 Uiso 0.448(19) 1 calc R U P A 2
H3W2 H -0.120437 0.938923 0.870180 0.064 Uiso 0.448(19) 1 calc R U P A 2
C4W C -0.114(5) 0.745(4) 0.8341(18) 0.054(6) Uani 0.448(19) 1 d . U P A 2
H4W1 H -0.192486 0.774550 0.816986 0.064 Uiso 0.448(19) 1 calc R U P A 2
H4W2 H -0.146329 0.669888 0.851485 0.064 Uiso 0.448(19) 1 calc R U P A 2
C5W C 0.032(3) 0.698(3) 0.8090(9) 0.050(5) Uani 0.448(19) 1 d . U P A 2
H5W1 H 0.009644 0.624594 0.789752 0.060 Uiso 0.448(19) 1 calc R U P A 2
H5W2 H 0.075330 0.779469 0.795946 0.060 Uiso 0.448(19) 1 calc R U P A 2
C6W C 0.131(3) 0.639(3) 0.8418(10) 0.049(5) Uani 0.448(19) 1 d . U P A 2
H6W1 H 0.082495 0.560127 0.854630 0.059 Uiso 0.448(19) 1 calc R U P A 2
H6W2 H 0.218470 0.601764 0.829961 0.059 Uiso 0.448(19) 1 calc R U P A 2
C7W C 0.098(4) 0.930(4) 0.9188(13) 0.076(9) Uani 0.448(19) 1 d . U P A 2
H7W1 H 0.133822 1.015495 0.906727 0.114 Uiso 0.448(19) 1 calc R U P A 2
H7W2 H 0.173689 0.885799 0.933921 0.114 Uiso 0.448(19) 1 calc R U P A 2
H7W3 H 0.018516 0.952836 0.935602 0.114 Uiso 0.448(19) 1 calc R U P A 2
C1X C 0.4236(17) 0.3228(18) 0.6388(5) 0.030(3) Uani 0.600(18) 1 d . U P B 1
C2X C 0.5236(16) 0.2411(16) 0.6656(4) 0.030(3) Uani 0.600(18) 1 d . U P B 1
H2X H 0.600610 0.307214 0.673455 0.035 Uiso 0.600(18) 1 calc R U P B 1
C3X C 0.5931(18) 0.1265(17) 0.6393(6) 0.035(3) Uani 0.600(18) 1 d . U P B 1
H3X1 H 0.665077 0.074917 0.654412 0.041 Uiso 0.600(18) 1 calc R U P B 1
H3X2 H 0.519369 0.058426 0.631357 0.041 Uiso 0.600(18) 1 calc R U P B 1
C4X C 0.6633(18) 0.1861(19) 0.6032(6) 0.038(3) Uani 0.600(18) 1 d . U P B 1
H4X1 H 0.705558 0.109717 0.587742 0.046 Uiso 0.600(18) 1 calc R U P B 1
H4X2 H 0.738777 0.253471 0.610292 0.046 Uiso 0.600(18) 1 calc R U P B 1
C5X C 0.544(2) 0.2612(19) 0.5801(5) 0.039(4) Uani 0.600(18) 1 d . U P B 1
H5X1 H 0.583328 0.299456 0.555938 0.047 Uiso 0.600(18) 1 calc R U P B 1
H5X2 H 0.469009 0.192925 0.573423 0.047 Uiso 0.600(18) 1 calc R U P B 1
C6X C 0.483(2) 0.378(2) 0.6036(5) 0.034(4) Uani 0.600(18) 1 d . U P B 1
H6X1 H 0.557250 0.447650 0.609822 0.041 Uiso 0.600(18) 1 calc R U P B 1
H6X2 H 0.407596 0.426525 0.588709 0.041 Uiso 0.600(18) 1 calc R U P B 1
C7X C 0.462(3) 0.185(3) 0.7008(6) 0.050(6) Uani 0.600(18) 1 d . U P B 1
H7X1 H 0.402888 0.257209 0.712843 0.075 Uiso 0.600(18) 1 calc R U P B 1
H7X2 H 0.537860 0.157752 0.718545 0.075 Uiso 0.600(18) 1 calc R U P B 1
H7X3 H 0.403797 0.102939 0.694638 0.075 Uiso 0.600(18) 1 calc R U P B 1
C1Y C 0.405(4) 0.289(4) 0.6541(12) 0.055(6) Uani 0.400(18) 1 d . U P B 2
C2Y C 0.534(4) 0.294(4) 0.6278(10) 0.058(6) Uani 0.400(18) 1 d . U P B 2
H2Y H 0.596994 0.365223 0.639866 0.070 Uiso 0.400(18) 1 calc R U P B 2
C3Y C 0.636(5) 0.159(4) 0.6208(14) 0.066(6) Uani 0.400(18) 1 d . U P B 2
H3Y1 H 0.731770 0.188881 0.612666 0.079 Uiso 0.400(18) 1 calc R U P B 2
H3Y2 H 0.595776 0.094458 0.601469 0.079 Uiso 0.400(18) 1 calc R U P B 2
C4Y C 0.639(4) 0.085(4) 0.6653(11) 0.064(6) Uani 0.400(18) 1 d . U P B 2
H4Y1 H 0.684444 -0.008267 0.662957 0.076 Uiso 0.400(18) 1 calc R U P B 2
H4Y2 H 0.701697 0.143165 0.681826 0.076 Uiso 0.400(18) 1 calc R U P B 2
C5Y C 0.500(4) 0.066(4) 0.6862(11) 0.062(6) Uani 0.400(18) 1 d . U P B 2
H5Y1 H 0.515830 0.017409 0.710933 0.074 Uiso 0.400(18) 1 calc R U P B 2
H5Y2 H 0.434766 0.007724 0.670411 0.074 Uiso 0.400(18) 1 calc R U P B 2
C6Y C 0.431(5) 0.216(5) 0.6936(14) 0.057(6) Uani 0.400(18) 1 d . U P B 2
H6Y1 H 0.339913 0.204869 0.707298 0.069 Uiso 0.400(18) 1 calc R U P B 2
H6Y2 H 0.494905 0.273441 0.709639 0.069 Uiso 0.400(18) 1 calc R U P B 2
C7Y C 0.501(5) 0.350(5) 0.5920(13) 0.069(10) Uani 0.400(18) 1 d . U P B 2
H7Y1 H 0.419102 0.300450 0.581157 0.104 Uiso 0.400(18) 1 calc R U P B 2
H7Y2 H 0.582240 0.339105 0.574900 0.104 Uiso 0.400(18) 1 calc R U P B 2
H7Y3 H 0.478375 0.449732 0.594859 0.104 Uiso 0.400(18) 1 calc R U P B 2
C1Z C 0.1782(17) 0.794(2) 0.8528(7) 0.037(4) Uani 0.552(19) 1 d . U P A 1
C2Z C 0.0823(17) 0.918(2) 0.8608(6) 0.040(4) Uani 0.552(19) 1 d . U P A 1
H2Z H 0.073549 0.976111 0.836873 0.048 Uiso 0.552(19) 1 calc R U P A 1
C3Z C -0.070(2) 0.853(3) 0.8710(8) 0.044(4) Uani 0.552(19) 1 d . U P A 1
H3Z1 H -0.063681 0.788148 0.893126 0.053 Uiso 0.552(19) 1 calc R U P A 1
H3Z2 H -0.139218 0.928257 0.877088 0.053 Uiso 0.552(19) 1 calc R U P A 1
C4Z C -0.112(4) 0.777(3) 0.8355(13) 0.046(5) Uani 0.552(19) 1 d . U P A 1
H4Z1 H -0.097469 0.838981 0.812892 0.055 Uiso 0.552(19) 1 calc R U P A 1
H4Z2 H -0.212958 0.751618 0.836636 0.055 Uiso 0.552(19) 1 calc R U P A 1
C5Z C -0.018(2) 0.639(2) 0.8311(7) 0.044(4) Uani 0.552(19) 1 d . U P A 1
H5Z1 H -0.014979 0.585034 0.855423 0.053 Uiso 0.552(19) 1 calc R U P A 1
H5Z2 H -0.054314 0.578053 0.810327 0.053 Uiso 0.552(19) 1 calc R U P A 1
C6Z C 0.129(2) 0.697(2) 0.8212(7) 0.043(4) Uani 0.552(19) 1 d . U P A 1
H6Z1 H 0.197100 0.618688 0.818284 0.052 Uiso 0.552(19) 1 calc R U P A 1
H6Z2 H 0.124573 0.748723 0.796511 0.052 Uiso 0.552(19) 1 calc R U P A 1
C7Z C 0.131(2) 1.005(3) 0.8911(8) 0.056(6) Uani 0.552(19) 1 d . U P A 1
H7Z1 H 0.213726 0.961312 0.903377 0.084 Uiso 0.552(19) 1 calc R U P A 1
H7Z2 H 0.055865 1.016777 0.910111 0.084 Uiso 0.552(19) 1 calc R U P A 1
H7Z3 H 0.158015 1.097071 0.880847 0.084 Uiso 0.552(19) 1 calc R U P A 1
H19B H 0.404(7) 0.636(4) 0.875(2) 0.01(2) Uiso 1 1 d D . . . .
H13A H -0.062(7) 0.511(9) 0.6316(10) 0.008(18) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C13A 1.441(10) . ?
O13A H13A 0.970(3) . ?
O14A C16A 1.399(9) . ?
O14A C14A 1.414(9) . ?
O15A C15A 1.413(9) . ?
O15A C16A 1.446(9) . ?
O19A C19A 1.456(9) . ?
O19A H19A 0.8400 . ?
O13B C13B 1.446(10) . ?
O13B H13B 0.8400 . ?
O14B C14B 1.423(10) . ?
O14B C16B 1.430(10) . ?
O15B C15B 1.403(11) . ?
O15B C16B 1.427(11) . ?
O19B C19B 1.450(12) . ?
O19B H19B 0.970(3) . ?
O1W C1W 1.17(6) . ?
O1X C1X 1.27(3) . ?
O1Y C1Y 1.26(6) . ?
O1Z C1Z 1.41(5) . ?
C1A C6A 1.354(14) . ?
C1A C2A 1.382(12) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.390(11) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(11) . ?
C3A C13A 1.557(10) . ?
C4A C5A 1.392(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(12) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.30(2) . ?
C7A C8A 1.391(12) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(16) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.367(14) . ?
C9A C13A 1.527(13) . ?
C10A C11A 1.46(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.34(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.547(11) . ?
C14A C15A 1.542(10) . ?
C14A H14A 1.0000 . ?
C15A C19A 1.541(11) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.507(12) . ?
C16A C18A 1.525(12) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.523(11) . ?
C19A C26A 1.532(10) . ?
C20A C25A 1.385(11) . ?
C20A C21A 1.404(11) . ?
C21A C22A 1.395(12) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.361(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.414(14) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.370(13) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C31A 1.369(11) . ?
C26A C27A 1.403(11) . ?
C27A C28A 1.396(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.388(13) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(13) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.404(11) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C1B C6B 1.388(15) . ?
C1B C2B 1.404(12) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.372(12) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.397(12) . ?
C3B C13B 1.527(10) . ?
C4B C5B 1.383(12) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.368(14) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.367(13) . ?
C7B C12B 1.401(13) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.419(12) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.370(11) . ?
C9B C13B 1.505(13) . ?
C10B C11B 1.446(16) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.348(17) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.574(11) . ?
C14B C15B 1.573(11) . ?
C14B H14B 1.0000 . ?
C15B C19B 1.525(13) . ?
C15B H15B 1.0000 . ?
C16B C17B 1.502(14) . ?
C16B C18B 1.513(13) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.505(15) . ?
C19B C26B 1.530(13) . ?
C20B C21B 1.393(16) . ?
C20B C25B 1.415(17) . ?
C21B C22B 1.357(16) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.41(2) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.36(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.37(2) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.359(17) . ?
C26B C31B 1.39(2) . ?
C27B C28B 1.389(18) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.38(2) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.35(2) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.381(15) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C1W C6W 1.46(4) . ?
C1W C2W 1.54(3) . ?
C2W C3W 1.44(4) . ?
C2W C7W 1.51(4) . ?
C2W H2W 1.0000 . ?
C3W C4W 1.69(6) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W C5W 1.69(6) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C5W C6W 1.58(4) . ?
C5W H5W1 0.9900 . ?
C5W H5W2 0.9900 . ?
C6W H6W1 0.9900 . ?
C6W H6W2 0.9900 . ?
C7W H7W1 0.9804 . ?
C7W H7W2 0.9804 . ?
C7W H7W3 0.9804 . ?
C1X C6X 1.45(3) . ?
C1X C2X 1.54(2) . ?
C2X C7X 1.46(3) . ?
C2X C3X 1.57(2) . ?
C2X H2X 1.0000 . ?
C3X C4X 1.53(2) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.55(3) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.50(2) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 0.9800 . ?
C1Y C2Y 1.52(5) . ?
C1Y C6Y 1.56(6) . ?
C2Y C7Y 1.39(5) . ?
C2Y C3Y 1.62(5) . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.70(6) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y C5Y 1.52(5) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y C6Y 1.59(5) . ?
C5Y H5Y1 0.9900 . ?
C5Y H5Y2 0.9900 . ?
C6Y H6Y1 0.9900 . ?
C6Y H6Y2 0.9900 . ?
C7Y H7Y1 0.9887 . ?
C7Y H7Y2 0.9886 . ?
C7Y H7Y3 0.9886 . ?
C1Z C6Z 1.51(3) . ?
C1Z C2Z 1.52(2) . ?
C2Z C7Z 1.42(3) . ?
C2Z C3Z 1.61(3) . ?
C2Z H2Z 1.0000 . ?
C3Z C4Z 1.48(4) . ?
C3Z H3Z1 0.9900 . ?
C3Z H3Z2 0.9900 . ?
C4Z C5Z 1.60(4) . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
C5Z C6Z 1.53(3) . ?
C5Z H5Z1 0.9900 . ?
C5Z H5Z2 0.9900 . ?
C6Z H6Z1 0.9900 . ?
C6Z H6Z2 0.9900 . ?
C7Z H7Z1 0.9800 . ?
C7Z H7Z2 0.9800 . ?
C7Z H7Z3 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
C13A O13A H13A 113(5) . . ?
C16A O14A C14A 109.4(6) . . ?
C15A O15A C16A 109.9(6) . . ?
C19A O19A H19A 109.5 . . ?
C13B O13B H13B 109.5 . . ?
C14B O14B C16B 111.0(6) . . ?
C15B O15B C16B 109.6(6) . . ?
C19B O19B H19B 116(5) . . ?
C6A C1A C2A 121.5(8) . . ?
C6A C1A H1A 119.3 . . ?
C2A C1A H1A 119.3 . . ?
C1A C2A C3A 120.7(8) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 118.4(7) . . ?
C4A C3A C13A 122.9(7) . . ?
C2A C3A C13A 118.4(7) . . ?
C3A C4A C5A 119.8(7) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 121.0(8) . . ?
C4A C5A H5A 119.5 . . ?
C6A C5A H5A 119.5 . . ?
C1A C6A C5A 118.5(8) . . ?
C1A C6A H6A 120.7 . . ?
C5A C6A H6A 120.7 . . ?
C12A C7A C8A 125.7(15) . . ?
C12A C7A H7A 117.1 . . ?
C8A C7A H7A 117.2 . . ?
C9A C8A C7A 117.2(11) . . ?
C9A C8A H8A 121.4 . . ?
C7A C8A H8A 121.4 . . ?
C10A C9A C8A 119.3(10) . . ?
C10A C9A C13A 121.1(10) . . ?
C8A C9A C13A 119.6(8) . . ?
C9A C10A C11A 119.2(14) . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 119.4(13) . . ?
C12A C11A H11A 120.3 . . ?
C10A C11A H11A 120.3 . . ?
C7A C12A C11A 119.1(13) . . ?
C7A C12A H12A 120.4 . . ?
C11A C12A H12A 120.4 . . ?
O13A C13A C9A 111.6(7) . . ?
O13A C13A C14A 108.9(6) . . ?
C9A C13A C14A 110.9(6) . . ?
O13A C13A C3A 103.1(6) . . ?
C9A C13A C3A 110.7(6) . . ?
C14A C13A C3A 111.4(6) . . ?
O14A C14A C15A 103.4(6) . . ?
O14A C14A C13A 107.4(6) . . ?
C15A C14A C13A 118.1(6) . . ?
O14A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
O15A C15A C19A 110.0(6) . . ?
O15A C15A C14A 103.7(6) . . ?
C19A C15A C14A 115.5(6) . . ?
O15A C15A H15A 109.1 . . ?
C19A C15A H15A 109.1 . . ?
C14A C15A H15A 109.1 . . ?
O14A C16A O15A 106.3(6) . . ?
O14A C16A C17A 107.9(7) . . ?
O15A C16A C17A 108.7(6) . . ?
O14A C16A C18A 110.5(7) . . ?
O15A C16A C18A 109.5(6) . . ?
C17A C16A C18A 113.7(8) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O19A C19A C20A 108.3(6) . . ?
O19A C19A C26A 106.3(6) . . ?
C20A C19A C26A 111.4(6) . . ?
O19A C19A C15A 106.9(6) . . ?
C20A C19A C15A 110.4(6) . . ?
C26A C19A C15A 113.1(6) . . ?
C25A C20A C21A 118.6(8) . . ?
C25A C20A C19A 123.1(7) . . ?
C21A C20A C19A 118.1(7) . . ?
C22A C21A C20A 120.3(8) . . ?
C22A C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C23A C22A C21A 119.7(8) . . ?
C23A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C22A C23A C24A 121.0(8) . . ?
C22A C23A H23A 119.5 . . ?
C24A C23A H23A 119.5 . . ?
C25A C24A C23A 118.6(8) . . ?
C25A C24A H24A 120.7 . . ?
C23A C24A H24A 120.7 . . ?
C24A C25A C20A 121.8(8) . . ?
C24A C25A H25A 119.1 . . ?
C20A C25A H25A 119.1 . . ?
C31A C26A C27A 119.4(7) . . ?
C31A C26A C19A 124.7(7) . . ?
C27A C26A C19A 115.9(7) . . ?
C28A C27A C26A 121.0(8) . . ?
C28A C27A H27A 119.5 . . ?
C26A C27A H27A 119.5 . . ?
C29A C28A C27A 118.4(8) . . ?
C29A C28A H28A 120.8 . . ?
C27A C28A H28A 120.8 . . ?
C30A C29A C28A 121.1(7) . . ?
C30A C29A H29A 119.4 . . ?
C28A C29A H29A 119.4 . . ?
C29A C30A C31A 119.6(8) . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C26A C31A C30A 120.4(8) . . ?
C26A C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C6B C1B C2B 121.1(9) . . ?
C6B C1B H1B 119.4 . . ?
C2B C1B H1B 119.4 . . ?
C3B C2B C1B 119.4(9) . . ?
C3B C2B H2B 120.3 . . ?
C1B C2B H2B 120.3 . . ?
C2B C3B C4B 118.7(8) . . ?
C2B C3B C13B 117.4(8) . . ?
C4B C3B C13B 123.9(7) . . ?
C5B C4B C3B 121.7(8) . . ?
C5B C4B H4B 119.2 . . ?
C3B C4B H4B 119.1 . . ?
C6B C5B C4B 119.7(8) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C1B 119.3(8) . . ?
C5B C6B H6B 120.4 . . ?
C1B C6B H6B 120.3 . . ?
C8B C7B C12B 120.4(9) . . ?
C8B C7B H7B 119.8 . . ?
C12B C7B H7B 119.8 . . ?
C7B C8B C9B 121.5(8) . . ?
C7B C8B H8B 119.2 . . ?
C9B C8B H8B 119.2 . . ?
C10B C9B C8B 117.8(9) . . ?
C10B C9B C13B 120.8(8) . . ?
C8B C9B C13B 121.4(7) . . ?
C9B C10B C11B 120.1(9) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C12B C11B C10B 120.5(8) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C11B C12B C7B 119.4(10) . . ?
C11B C12B H12B 120.3 . . ?
C7B C12B H12B 120.3 . . ?
O13B C13B C9B 109.2(6) . . ?
O13B C13B C3B 105.2(7) . . ?
C9B C13B C3B 110.6(7) . . ?
O13B C13B C14B 107.2(6) . . ?
C9B C13B C14B 112.3(7) . . ?
C3B C13B C14B 111.9(6) . . ?
O14B C14B C15B 103.3(6) . . ?
O14B C14B C13B 109.0(7) . . ?
C15B C14B C13B 114.3(6) . . ?
O14B C14B H14B 110.0 . . ?
C15B C14B H14B 110.0 . . ?
C13B C14B H14B 110.0 . . ?
O15B C15B C19B 108.3(7) . . ?
O15B C15B C14B 104.5(6) . . ?
C19B C15B C14B 115.4(8) . . ?
O15B C15B H15B 109.5 . . ?
C19B C15B H15B 109.5 . . ?
C14B C15B H15B 109.5 . . ?
O15B C16B O14B 106.6(7) . . ?
O15B C16B C17B 109.3(7) . . ?
O14B C16B C17B 110.4(7) . . ?
O15B C16B C18B 107.3(7) . . ?
O14B C16B C18B 107.9(7) . . ?
C17B C16B C18B 114.9(9) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C16B C18B H18D 109.5 . . ?
C16B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C16B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
O19B C19B C20B 110.8(10) . . ?
O19B C19B C15B 103.5(7) . . ?
C20B C19B C15B 113.8(8) . . ?
O19B C19B C26B 107.8(8) . . ?
C20B C19B C26B 108.5(7) . . ?
C15B C19B C26B 112.2(10) . . ?
C21B C20B C25B 116.4(11) . . ?
C21B C20B C19B 122.2(10) . . ?
C25B C20B C19B 121.3(11) . . ?
C22B C21B C20B 122.6(13) . . ?
C22B C21B H21B 118.7 . . ?
C20B C21B H21B 118.7 . . ?
C21B C22B C23B 119.9(14) . . ?
C21B C22B H22B 120.1 . . ?
C23B C22B H22B 120.1 . . ?
C24B C23B C22B 118.5(13) . . ?
C24B C23B H23B 120.8 . . ?
C22B C23B H23B 120.7 . . ?
C23B C24B C25B 121.8(15) . . ?
C23B C24B H24B 119.1 . . ?
C25B C24B H24B 119.1 . . ?
C24B C25B C20B 120.7(15) . . ?
C24B C25B H25B 119.6 . . ?
C20B C25B H25B 119.6 . . ?
C27B C26B C31B 115.7(11) . . ?
C27B C26B C19B 121.7(13) . . ?
C31B C26B C19B 122.5(10) . . ?
C26B C27B C28B 123.6(16) . . ?
C26B C27B H27B 118.2 . . ?
C28B C27B H27B 118.2 . . ?
C29B C28B C27B 119.4(14) . . ?
C29B C28B H28B 120.3 . . ?
C27B C28B H28B 120.3 . . ?
C30B C29B C28B 117.5(11) . . ?
C30B C29B H29B 121.3 . . ?
C28B C29B H29B 121.3 . . ?
C29B C30B C31B 122.6(16) . . ?
C29B C30B H30B 118.7 . . ?
C31B C30B H30B 118.7 . . ?
C30B C31B C26B 120.9(13) . . ?
C30B C31B H31B 119.6 . . ?
C26B C31B H31B 119.5 . . ?
O1W C1W C6W 117(4) . . ?
O1W C1W C2W 123(3) . . ?
C6W C1W C2W 116(2) . . ?
C3W C2W C7W 118(3) . . ?
C3W C2W C1W 111(3) . . ?
C7W C2W C1W 113(2) . . ?
C3W C2W H2W 104.4 . . ?
C7W C2W H2W 104.4 . . ?
C1W C2W H2W 104.4 . . ?
C2W C3W C4W 109(3) . . ?
C2W C3W H3W1 110.0 . . ?
C4W C3W H3W1 109.9 . . ?
C2W C3W H3W2 110.0 . . ?
C4W C3W H3W2 110.0 . . ?
H3W1 C3W H3W2 108.3 . . ?
C3W C4W C5W 99(3) . . ?
C3W C4W H4W1 112.1 . . ?
C5W C4W H4W1 112.1 . . ?
C3W C4W H4W2 112.0 . . ?
C5W C4W H4W2 112.1 . . ?
H4W1 C4W H4W2 109.7 . . ?
C6W C5W C4W 102(3) . . ?
C6W C5W H5W1 111.4 . . ?
C4W C5W H5W1 111.4 . . ?
C6W C5W H5W2 111.4 . . ?
C4W C5W H5W2 111.4 . . ?
H5W1 C5W H5W2 109.3 . . ?
C1W C6W C5W 114(2) . . ?
C1W C6W H6W1 108.7 . . ?
C5W C6W H6W1 108.7 . . ?
C1W C6W H6W2 108.7 . . ?
C5W C6W H6W2 108.6 . . ?
H6W1 C6W H6W2 107.6 . . ?
C2W C7W H7W1 109.5 . . ?
C2W C7W H7W2 109.5 . . ?
H7W1 C7W H7W2 109.4 . . ?
C2W C7W H7W3 109.5 . . ?
H7W1 C7W H7W3 109.4 . . ?
H7W2 C7W H7W3 109.4 . . ?
O1X C1X C6X 127(2) . . ?
O1X C1X C2X 116.0(18) . . ?
C6X C1X C2X 117.4(15) . . ?
C7X C2X C1X 116.6(16) . . ?
C7X C2X C3X 113.9(16) . . ?
C1X C2X C3X 104.8(13) . . ?
C7X C2X H2X 107.0 . . ?
C1X C2X H2X 107.0 . . ?
C3X C2X H2X 107.0 . . ?
C4X C3X C2X 113.8(14) . . ?
C4X C3X H3X1 108.8 . . ?
C2X C3X H3X1 108.8 . . ?
C4X C3X H3X2 108.8 . . ?
C2X C3X H3X2 108.8 . . ?
H3X1 C3X H3X2 107.7 . . ?
C3X C4X C5X 106.2(13) . . ?
C3X C4X H4X1 110.5 . . ?
C5X C4X H4X1 110.4 . . ?
C3X C4X H4X2 110.5 . . ?
C5X C4X H4X2 110.6 . . ?
H4X1 C4X H4X2 108.7 . . ?
C6X C5X C4X 110.0(15) . . ?
C6X C5X H5X1 109.6 . . ?
C4X C5X H5X1 109.5 . . ?
C6X C5X H5X2 109.8 . . ?
C4X C5X H5X2 109.8 . . ?
H5X1 C5X H5X2 108.2 . . ?
C1X C6X C5X 109.9(16) . . ?
C1X C6X H6X1 109.6 . . ?
C5X C6X H6X1 109.8 . . ?
C1X C6X H6X2 109.7 . . ?
C5X C6X H6X2 109.6 . . ?
H6X1 C6X H6X2 108.2 . . ?
C2X C7X H7X1 109.5 . . ?
C2X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C2X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
O1Y C1Y C2Y 117(4) . . ?
O1Y C1Y C6Y 128(5) . . ?
C2Y C1Y C6Y 115(3) . . ?
C7Y C2Y C1Y 112(3) . . ?
C7Y C2Y C3Y 108(3) . . ?
C1Y C2Y C3Y 123(3) . . ?
C7Y C2Y H2Y 104.1 . . ?
C1Y C2Y H2Y 104.1 . . ?
C3Y C2Y H2Y 104.1 . . ?
C2Y C3Y C4Y 102(3) . . ?
C2Y C3Y H3Y1 111.5 . . ?
C4Y C3Y H3Y1 111.4 . . ?
C2Y C3Y H3Y2 111.5 . . ?
C4Y C3Y H3Y2 111.4 . . ?
H3Y1 C3Y H3Y2 109.3 . . ?
C5Y C4Y C3Y 118(3) . . ?
C5Y C4Y H4Y1 107.8 . . ?
C3Y C4Y H4Y1 107.8 . . ?
C5Y C4Y H4Y2 107.8 . . ?
C3Y C4Y H4Y2 107.8 . . ?
H4Y1 C4Y H4Y2 107.1 . . ?
C4Y C5Y C6Y 109(3) . . ?
C4Y C5Y H5Y1 109.9 . . ?
C6Y C5Y H5Y1 109.9 . . ?
C4Y C5Y H5Y2 109.9 . . ?
C6Y C5Y H5Y2 109.9 . . ?
H5Y1 C5Y H5Y2 108.3 . . ?
C1Y C6Y C5Y 109(4) . . ?
C1Y C6Y H6Y1 110.0 . . ?
C5Y C6Y H6Y1 110.0 . . ?
C1Y C6Y H6Y2 109.9 . . ?
C5Y C6Y H6Y2 109.9 . . ?
H6Y1 C6Y H6Y2 108.3 . . ?
C2Y C7Y H7Y1 110.5 . . ?
C2Y C7Y H7Y2 110.4 . . ?
H7Y1 C7Y H7Y2 108.5 . . ?
C2Y C7Y H7Y3 110.4 . . ?
H7Y1 C7Y H7Y3 108.5 . . ?
H7Y2 C7Y H7Y3 108.5 . . ?
O1Z C1Z C6Z 122(3) . . ?
O1Z C1Z C2Z 121(3) . . ?
C6Z C1Z C2Z 115.4(16) . . ?
C7Z C2Z C1Z 113.4(16) . . ?
C7Z C2Z C3Z 110.4(19) . . ?
C1Z C2Z C3Z 106.1(16) . . ?
C7Z C2Z H2Z 109.0 . . ?
C1Z C2Z H2Z 108.9 . . ?
C3Z C2Z H2Z 108.9 . . ?
C4Z C3Z C2Z 104(2) . . ?
C4Z C3Z H3Z1 111.0 . . ?
C2Z C3Z H3Z1 111.0 . . ?
C4Z C3Z H3Z2 111.0 . . ?
C2Z C3Z H3Z2 111.1 . . ?
H3Z1 C3Z H3Z2 109.0 . . ?
C3Z C4Z C5Z 110(3) . . ?
C3Z C4Z H4Z1 109.7 . . ?
C5Z C4Z H4Z1 109.7 . . ?
C3Z C4Z H4Z2 109.7 . . ?
C5Z C4Z H4Z2 109.7 . . ?
H4Z1 C4Z H4Z2 108.2 . . ?
C6Z C5Z C4Z 103(2) . . ?
C6Z C5Z H5Z1 111.1 . . ?
C4Z C5Z H5Z1 111.1 . . ?
C6Z C5Z H5Z2 111.1 . . ?
C4Z C5Z H5Z2 111.1 . . ?
H5Z1 C5Z H5Z2 109.1 . . ?
C1Z C6Z C5Z 109.4(16) . . ?
C1Z C6Z H6Z1 109.8 . . ?
C5Z C6Z H6Z1 109.8 . . ?
C1Z C6Z H6Z2 109.8 . . ?
C5Z C6Z H6Z2 109.8 . . ?
H6Z1 C6Z H6Z2 108.2 . . ?
C2Z C7Z H7Z1 109.5 . . ?
C2Z C7Z H7Z2 109.4 . . ?
H7Z1 C7Z H7Z2 109.5 . . ?
C2Z C7Z H7Z3 109.5 . . ?
H7Z1 C7Z H7Z3 109.5 . . ?
H7Z2 C7Z H7Z3 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
C6A C1A C2A C3A -1.0(15) . . . . ?
C1A C2A C3A C4A 1.4(13) . . . . ?
C1A C2A C3A C13A 175.9(8) . . . . ?
C2A C3A C4A C5A -1.6(12) . . . . ?
C13A C3A C4A C5A -175.8(7) . . . . ?
C3A C4A C5A C6A 1.3(12) . . . . ?
C2A C1A C6A C5A 0.7(14) . . . . ?
C4A C5A C6A C1A -0.9(13) . . . . ?
C12A C7A C8A C9A 1.6(15) . . . . ?
C7A C8A C9A C10A -0.3(13) . . . . ?
C7A C8A C9A C13A 178.5(8) . . . . ?
C8A C9A C10A C11A -0.7(14) . . . . ?
C13A C9A C10A C11A -179.5(8) . . . . ?
C9A C10A C11A C12A 0.7(16) . . . . ?
C8A C7A C12A C11A -1.7(18) . . . . ?
C10A C11A C12A C7A 0.5(17) . . . . ?
C10A C9A C13A O13A -17.0(11) . . . . ?
C8A C9A C13A O13A 164.3(8) . . . . ?
C10A C9A C13A C14A 104.6(9) . . . . ?
C8A C9A C13A C14A -74.1(9) . . . . ?
C10A C9A C13A C3A -131.2(8) . . . . ?
C8A C9A C13A C3A 50.1(10) . . . . ?
C4A C3A C13A O13A 98.0(9) . . . . ?
C2A C3A C13A O13A -76.2(9) . . . . ?
C4A C3A C13A C9A -142.6(8) . . . . ?
C2A C3A C13A C9A 43.2(10) . . . . ?
C4A C3A C13A C14A -18.7(10) . . . . ?
C2A C3A C13A C14A 167.1(7) . . . . ?
C16A O14A C14A C15A -27.5(7) . . . . ?
C16A O14A C14A C13A -153.1(6) . . . . ?
O13A C13A C14A O14A -172.5(6) . . . . ?
C9A C13A C14A O14A 64.3(8) . . . . ?
C3A C13A C14A O14A -59.5(8) . . . . ?
O13A C13A C14A C15A 71.2(9) . . . . ?
C9A C13A C14A C15A -52.0(9) . . . . ?
C3A C13A C14A C15A -175.8(6) . . . . ?
C16A O15A C15A C19A -136.2(6) . . . . ?
C16A O15A C15A C14A -12.1(8) . . . . ?
O14A C14A C15A O15A 23.7(7) . . . . ?
C13A C14A C15A O15A 142.1(6) . . . . ?
O14A C14A C15A C19A 144.1(6) . . . . ?
C13A C14A C15A C19A -97.5(8) . . . . ?
C14A O14A C16A O15A 20.5(8) . . . . ?
C14A O14A C16A C17A 136.9(7) . . . . ?
C14A O14A C16A C18A -98.2(8) . . . . ?
C15A O15A C16A O14A -4.1(8) . . . . ?
C15A O15A C16A C17A -119.9(7) . . . . ?
C15A O15A C16A C18A 115.3(7) . . . . ?
O15A C15A C19A O19A 178.3(6) . . . . ?
C14A C15A C19A O19A 61.4(8) . . . . ?
O15A C15A C19A C20A 60.7(8) . . . . ?
C14A C15A C19A C20A -56.3(8) . . . . ?
O15A C15A C19A C26A -65.0(8) . . . . ?
C14A C15A C19A C26A 178.1(7) . . . . ?
O19A C19A C20A C25A -21.7(10) . . . . ?
C26A C19A C20A C25A -138.4(8) . . . . ?
C15A C19A C20A C25A 95.0(9) . . . . ?
O19A C19A C20A C21A 163.1(6) . . . . ?
C26A C19A C20A C21A 46.5(9) . . . . ?
C15A C19A C20A C21A -80.1(8) . . . . ?
C25A C20A C21A C22A -3.5(12) . . . . ?
C19A C20A C21A C22A 171.8(8) . . . . ?
C20A C21A C22A C23A 2.4(14) . . . . ?
C21A C22A C23A C24A -0.3(15) . . . . ?
C22A C23A C24A C25A -0.7(15) . . . . ?
C23A C24A C25A C20A -0.5(14) . . . . ?
C21A C20A C25A C24A 2.6(13) . . . . ?
C19A C20A C25A C24A -172.5(8) . . . . ?
O19A C19A C26A C31A 116.9(8) . . . . ?
C20A C19A C26A C31A -125.2(8) . . . . ?
C15A C19A C26A C31A -0.1(11) . . . . ?
O19A C19A C26A C27A -62.2(8) . . . . ?
C20A C19A C26A C27A 55.6(9) . . . . ?
C15A C19A C26A C27A -179.3(7) . . . . ?
C31A C26A C27A C28A -2.3(12) . . . . ?
C19A C26A C27A C28A 176.8(8) . . . . ?
C26A C27A C28A C29A 1.9(13) . . . . ?
C27A C28A C29A C30A -0.7(14) . . . . ?
C28A C29A C30A C31A -0.1(15) . . . . ?
C27A C26A C31A C30A 1.5(13) . . . . ?
C19A C26A C31A C30A -177.5(8) . . . . ?
C29A C30A C31A C26A -0.4(14) . . . . ?
C6B C1B C2B C3B 0.9(14) . . . . ?
C1B C2B C3B C4B -1.8(14) . . . . ?
C1B C2B C3B C13B 179.2(8) . . . . ?
C2B C3B C4B C5B 2.0(15) . . . . ?
C13B C3B C4B C5B -179.0(9) . . . . ?
C3B C4B C5B C6B -1.2(15) . . . . ?
C4B C5B C6B C1B 0.2(14) . . . . ?
C2B C1B C6B C5B -0.1(14) . . . . ?
C12B C7B C8B C9B 1.3(14) . . . . ?
C7B C8B C9B C10B -1.5(13) . . . . ?
C7B C8B C9B C13B 178.4(8) . . . . ?
C8B C9B C10B C11B 3.4(13) . . . . ?
C13B C9B C10B C11B -176.5(8) . . . . ?
C9B C10B C11B C12B -5.3(15) . . . . ?
C10B C11B C12B C7B 5.0(16) . . . . ?
C8B C7B C12B C11B -3.0(15) . . . . ?
C10B C9B C13B O13B -24.1(10) . . . . ?
C8B C9B C13B O13B 156.1(7) . . . . ?
C10B C9B C13B C3B -139.4(8) . . . . ?
C8B C9B C13B C3B 40.7(10) . . . . ?
C10B C9B C13B C14B 94.7(9) . . . . ?
C8B C9B C13B C14B -85.1(9) . . . . ?
C2B C3B C13B O13B -47.5(10) . . . . ?
C4B C3B C13B O13B 133.5(9) . . . . ?
C2B C3B C13B C9B 70.3(10) . . . . ?
C4B C3B C13B C9B -108.6(10) . . . . ?
C2B C3B C13B C14B -163.6(8) . . . . ?
C4B C3B C13B C14B 17.4(12) . . . . ?
C16B O14B C14B C15B -5.9(8) . . . . ?
C16B O14B C14B C13B -127.9(7) . . . . ?
O13B C13B C14B O14B 175.7(6) . . . . ?
C9B C13B C14B O14B 55.8(8) . . . . ?
C3B C13B C14B O14B -69.4(9) . . . . ?
O13B C13B C14B C15B 60.7(9) . . . . ?
C9B C13B C14B C15B -59.3(9) . . . . ?
C3B C13B C14B C15B 175.6(7) . . . . ?
C16B O15B C15B C19B -146.6(7) . . . . ?
C16B O15B C15B C14B -23.1(9) . . . . ?
O14B C14B C15B O15B 17.5(8) . . . . ?
C13B C14B C15B O15B 135.9(7) . . . . ?
O14B C14B C15B C19B 136.4(7) . . . . ?
C13B C14B C15B C19B -105.3(8) . . . . ?
C15B O15B C16B O14B 20.0(9) . . . . ?
C15B O15B C16B C17B -99.3(8) . . . . ?
C15B O15B C16B C18B 135.4(8) . . . . ?
C14B O14B C16B O15B -7.7(9) . . . . ?
C14B O14B C16B C17B 111.0(8) . . . . ?
C14B O14B C16B C18B -122.7(8) . . . . ?
O15B C15B C19B O19B 175.9(7) . . . . ?
C14B C15B C19B O19B 59.2(10) . . . . ?
O15B C15B C19B C20B 55.5(10) . . . . ?
C14B C15B C19B C20B -61.2(10) . . . . ?
O15B C15B C19B C26B -68.3(9) . . . . ?
C14B C15B C19B C26B 175.0(7) . . . . ?
O19B C19B C20B C21B 173.8(8) . . . . ?
C15B C19B C20B C21B -70.0(11) . . . . ?
C26B C19B C20B C21B 55.7(13) . . . . ?
O19B C19B C20B C25B -4.7(12) . . . . ?
C15B C19B C20B C25B 111.5(10) . . . . ?
C26B C19B C20B C25B -122.8(10) . . . . ?
C25B C20B C21B C22B 2.6(15) . . . . ?
C19B C20B C21B C22B -175.9(10) . . . . ?
C20B C21B C22B C23B -0.7(18) . . . . ?
C21B C22B C23B C24B -0.4(18) . . . . ?
C22B C23B C24B C25B -0.6(19) . . . . ?
C23B C24B C25B C20B 2.6(18) . . . . ?
C21B C20B C25B C24B -3.5(15) . . . . ?
C19B C20B C25B C24B 175.1(10) . . . . ?
O19B C19B C26B C27B -79.0(13) . . . . ?
C20B C19B C26B C27B 41.1(14) . . . . ?
C15B C19B C26B C27B 167.8(11) . . . . ?
O19B C19B C26B C31B 98.8(12) . . . . ?
C20B C19B C26B C31B -141.1(11) . . . . ?
C15B C19B C26B C31B -14.4(13) . . . . ?
C31B C26B C27B C28B -5(2) . . . . ?
C19B C26B C27B C28B 173.4(13) . . . . ?
C26B C27B C28B C29B 7(2) . . . . ?
C27B C28B C29B C30B -5(2) . . . . ?
C28B C29B C30B C31B 1(2) . . . . ?
C29B C30B C31B C26B 1.3(19) . . . . ?
C27B C26B C31B C30B 0.3(17) . . . . ?
C19B C26B C31B C30B -177.6(11) . . . . ?
O1W C1W C2W C3W 108(4) . . . . ?
C6W C1W C2W C3W -47(4) . . . . ?
O1W C1W C2W C7W -27(5) . . . . ?
C6W C1W C2W C7W 178(3) . . . . ?
C7W C2W C3W C4W -167(4) . . . . ?
C1W C2W C3W C4W 60(4) . . . . ?
C2W C3W C4W C5W -73(4) . . . . ?
C3W C4W C5W C6W 69(3) . . . . ?
O1W C1W C6W C5W -108(4) . . . . ?
C2W C1W C6W C5W 49(4) . . . . ?
C4W C5W C6W C1W -62(3) . . . . ?
O1X C1X C2X C7X 2(3) . . . . ?
C6X C1X C2X C7X -179.6(19) . . . . ?
O1X C1X C2X C3X 129(2) . . . . ?
C6X C1X C2X C3X -52.6(19) . . . . ?
C7X C2X C3X C4X -177.5(18) . . . . ?
C1X C2X C3X C4X 53.9(18) . . . . ?
C2X C3X C4X C5X -60.4(18) . . . . ?
C3X C4X C5X C6X 61.1(18) . . . . ?
O1X C1X C6X C5X -124(3) . . . . ?
C2X C1X C6X C5X 58(2) . . . . ?
C4X C5X C6X C1X -60(2) . . . . ?
O1Y C1Y C2Y C7Y -5(6) . . . . ?
C6Y C1Y C2Y C7Y 175(4) . . . . ?
O1Y C1Y C2Y C3Y -136(5) . . . . ?
C6Y C1Y C2Y C3Y 45(5) . . . . ?
C7Y C2Y C3Y C4Y -169(4) . . . . ?
C1Y C2Y C3Y C4Y -37(5) . . . . ?
C2Y C3Y C4Y C5Y 47(4) . . . . ?
C3Y C4Y C5Y C6Y -62(4) . . . . ?
O1Y C1Y C6Y C5Y 129(5) . . . . ?
C2Y C1Y C6Y C5Y -51(5) . . . . ?
C4Y C5Y C6Y C1Y 60(5) . . . . ?
O1Z C1Z C2Z C7Z 9(4) . . . . ?
C6Z C1Z C2Z C7Z 179(2) . . . . ?
O1Z C1Z C2Z C3Z -112(3) . . . . ?
C6Z C1Z C2Z C3Z 57(2) . . . . ?
C7Z C2Z C3Z C4Z 175(2) . . . . ?
C1Z C2Z C3Z C4Z -62(3) . . . . ?
C2Z C3Z C4Z C5Z 72(3) . . . . ?
C3Z C4Z C5Z C6Z -71(3) . . . . ?
O1Z C1Z C6Z C5Z 111(3) . . . . ?
C2Z C1Z C6Z C5Z -59(2) . . . . ?
C4Z C5Z C6Z C1Z 58(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O19A H19A O1X^a 0.84 2.15 2.87(2) 142.9 . yes
O19A H19A O1Y^b 0.84 2.11 2.87(5) 150.8 . yes
O19B H19B O1Z^a 0.970(3) 1.59(5) 2.56(5) 171(7) . yes
O19B H19B O1W^b 0.970(3) 1.79(4) 2.74(4) 169(8) . yes
O13A H13A O19A 0.970(3) 1.79(3) 2.723(8) 160(7) . yes
O13B H13B O19B 0.84 1.79 2.631(10) 175.6 . yes

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 2479982'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 O5'
_chemical_formula_weight         578.71

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.2556(10)
_cell_length_b                   9.3831(11)
_cell_length_c                   35.837(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3112.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.035

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.867
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            35765
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7738
_reflns_number_gt                7084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.996

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+3.3229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2741 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7738
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1703
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O13A O 0.5276(3) 0.8588(3) 0.88564(7) 0.0241(5) Uani 1 1 d . . . . .
O14A O 0.1684(2) 0.7580(2) 0.91797(6) 0.0184(5) Uani 1 1 d . . . . .
O15A O 0.1569(2) 0.5574(2) 0.88180(6) 0.0177(5) Uani 1 1 d . . . . .
O19A O 0.4580(3) 0.6900(2) 0.82538(6) 0.0168(5) Uani 1 1 d . . . . .
O1X O 0.6662(4) 0.4977(4) 0.84449(14) 0.0585(11) Uani 1 1 d . . . . .
C1A C 0.4606(5) 1.1713(4) 0.96993(11) 0.0308(8) Uani 1 1 d . . . . .
H1A H 0.526270 1.206581 0.988084 0.037 Uiso 1 1 calc R U . . .
C2A C 0.4773(4) 1.0341(4) 0.95599(10) 0.0251(7) Uani 1 1 d . . . . .
H2A H 0.554475 0.976358 0.964791 0.030 Uiso 1 1 calc R U . . .
C3A C 0.3822(4) 0.9797(3) 0.92918(9) 0.0186(6) Uani 1 1 d . . . . .
C4A C 0.2701(4) 1.0667(4) 0.91691(9) 0.0207(7) Uani 1 1 d . . . . .
H4A H 0.204344 1.032086 0.898697 0.025 Uiso 1 1 calc R U . . .
C5A C 0.2531(4) 1.2046(4) 0.93105(10) 0.0230(7) Uani 1 1 d . . . . .
H5A H 0.175769 1.262485 0.922475 0.028 Uiso 1 1 calc R U . . .
C6A C 0.3483(5) 1.2571(4) 0.95745(11) 0.0288(8) Uani 1 1 d . . . . .
H6A H 0.336919 1.351009 0.966943 0.035 Uiso 1 1 calc R U . . .
C7A C 0.4310(5) 0.6216(4) 1.00344(10) 0.0268(8) Uani 1 1 d . . . . .
H7A H 0.376742 0.613048 1.025829 0.032 Uiso 1 1 calc R U . . .
C8A C 0.3856(4) 0.7144(4) 0.97565(9) 0.0209(6) Uani 1 1 d . . . . .
H8A H 0.300472 0.769369 0.979200 0.025 Uiso 1 1 calc R U . . .
C9A C 0.4642(3) 0.7279(3) 0.94242(9) 0.0169(6) Uani 1 1 d . . . . .
C10A C 0.5880(4) 0.6451(4) 0.93776(10) 0.0236(7) Uani 1 1 d . . . . .
H10A H 0.642242 0.652023 0.915316 0.028 Uiso 1 1 calc R U . . .
H19A H 0.512(7) 0.632(7) 0.8284(17) 0.052(18) Uiso 1 1 d . . . . .
H13A H 0.515(6) 0.810(6) 0.8668(15) 0.042(14) Uiso 1 1 d . . . . .
C11A C 0.6324(4) 0.5530(4) 0.96567(12) 0.0315(9) Uani 1 1 d . . . . .
H11A H 0.716944 0.497277 0.962087 0.038 Uiso 1 1 calc R U . . .
C12A C 0.5562(5) 0.5407(4) 0.99856(11) 0.0299(8) Uani 1 1 d . . . . .
H12A H 0.588490 0.478012 1.017640 0.036 Uiso 1 1 calc R U . . .
C13A C 0.4146(3) 0.8325(3) 0.91208(8) 0.0163(6) Uani 1 1 d . . . . .
C14A C 0.2816(4) 0.7728(3) 0.89120(8) 0.0159(6) Uani 1 1 d . . . . .
H14A H 0.251207 0.841858 0.871454 0.019 Uiso 1 1 calc R U . . .
C15A C 0.2938(3) 0.6210(3) 0.87396(8) 0.0146(6) Uani 1 1 d . . . . .
H15A H 0.371583 0.566528 0.887046 0.018 Uiso 1 1 calc R U . . .
C16A C 0.0760(4) 0.6450(3) 0.90723(9) 0.0195(6) Uani 1 1 d . . . . .
C17A C 0.0406(5) 0.5578(4) 0.94186(10) 0.0296(8) Uani 1 1 d . . . . .
H17A H 0.129931 0.518465 0.952335 0.044 Uiso 1 1 calc R U . . .
H17B H -0.024689 0.479713 0.935116 0.044 Uiso 1 1 calc R U . . .
H17C H -0.006157 0.619034 0.960426 0.044 Uiso 1 1 calc R U . . .
C18A C -0.0564(4) 0.7044(4) 0.88780(11) 0.0283(8) Uani 1 1 d . . . . .
H18A H -0.112236 0.762177 0.905441 0.042 Uiso 1 1 calc R U . . .
H18B H -0.116368 0.625662 0.878694 0.042 Uiso 1 1 calc R U . . .
H18C H -0.026235 0.763817 0.866704 0.042 Uiso 1 1 calc R U . . .
C19A C 0.3217(3) 0.6177(3) 0.83101(9) 0.0149(6) Uani 1 1 d . . . . .
C20A C 0.2048(3) 0.6985(3) 0.80984(8) 0.0164(6) Uani 1 1 d . . . . .
C21A C 0.0724(4) 0.6334(4) 0.80257(9) 0.0210(7) Uani 1 1 d . . . . .
H21A H 0.058047 0.536622 0.809424 0.025 Uiso 1 1 calc R U . . .
C22A C -0.0389(4) 0.7082(4) 0.78545(10) 0.0246(7) Uani 1 1 d . . . . .
H22A H -0.128781 0.662757 0.780738 0.029 Uiso 1 1 calc R U . . .
C23A C -0.0183(4) 0.8501(4) 0.77518(10) 0.0258(7) Uani 1 1 d . . . . .
H23A H -0.094118 0.901748 0.763513 0.031 Uiso 1 1 calc R U . . .
C24A C 0.1128(4) 0.9152(4) 0.78205(10) 0.0253(7) Uani 1 1 d . . . . .
H24A H 0.126908 1.011946 0.775084 0.030 Uiso 1 1 calc R U . . .
C25A C 0.2247(4) 0.8401(4) 0.79913(9) 0.0195(6) Uani 1 1 d . . . . .
H25A H 0.314902 0.885570 0.803500 0.023 Uiso 1 1 calc R U . . .
C26A C 0.3365(3) 0.4668(3) 0.81536(9) 0.0163(6) Uani 1 1 d . . . . .
C27A C 0.3699(4) 0.4543(4) 0.77722(9) 0.0192(6) Uani 1 1 d . . . . .
H27A H 0.378398 0.537717 0.762366 0.023 Uiso 1 1 calc R U . . .
C28A C 0.3908(4) 0.3213(4) 0.76099(9) 0.0227(7) Uani 1 1 d . . . . .
H28A H 0.415069 0.314339 0.735294 0.027 Uiso 1 1 calc R U . . .
C29A C 0.3762(4) 0.1991(4) 0.78224(10) 0.0253(7) Uani 1 1 d . . . . .
H29A H 0.388914 0.108005 0.771126 0.030 Uiso 1 1 calc R U . . .
C30A C 0.3425(4) 0.2102(4) 0.82018(11) 0.0269(8) Uani 1 1 d . . . . .
H30A H 0.332679 0.126403 0.834850 0.032 Uiso 1 1 calc R U . . .
C31A C 0.3234(4) 0.3432(3) 0.83652(10) 0.0215(7) Uani 1 1 d . . . . .
H31A H 0.301310 0.349816 0.862351 0.026 Uiso 1 1 calc R U . . .
C1X C 0.7080(6) 0.3736(5) 0.84348(15) 0.0459(12) Uani 1 1 d . . . . .
C2X C 0.7125(10) 0.2876(8) 0.87909(15) 0.081(3) Uani 1 1 d . . . . .
H2X1 H 0.703473 0.353381 0.900557 0.098 Uiso 1 1 calc R U . . .
H2X2 H 0.628121 0.222787 0.879562 0.098 Uiso 1 1 calc R U . . .
C3X C 0.8443(7) 0.2028(6) 0.88370(15) 0.0548(14) Uani 1 1 d . . . . .
H3X H 0.925380 0.271961 0.887137 0.066 Uiso 1 1 calc R U . . .
C4X C 0.8779(8) 0.1184(6) 0.84848(15) 0.0588(16) Uani 1 1 d . . . . .
H4X1 H 0.801472 0.046262 0.844308 0.071 Uiso 1 1 calc R U . . .
H4X2 H 0.970971 0.067747 0.851568 0.071 Uiso 1 1 calc R U . . .
C5X C 0.8868(7) 0.2195(6) 0.81415(17) 0.0598(15) Uani 1 1 d . . . . .
H5X1 H 0.967509 0.287353 0.817641 0.072 Uiso 1 1 calc R U . . .
H5X2 H 0.906624 0.162751 0.791432 0.072 Uiso 1 1 calc R U . . .
C6X C 0.7512(6) 0.2991(7) 0.80921(13) 0.0517(13) Uani 1 1 d . . . . .
H6X1 H 0.763459 0.369439 0.788873 0.062 Uiso 1 1 calc R U . . .
H6X2 H 0.673592 0.232234 0.801781 0.062 Uiso 1 1 calc R U . . .
C7X C 0.8415(7) 0.1097(7) 0.91825(15) 0.0551(14) Uani 1 1 d . . . . .
H7X1 H 0.808731 0.166082 0.939656 0.083 Uiso 1 1 calc R U . . .
H7X2 H 0.938797 0.073031 0.923159 0.083 Uiso 1 1 calc R U . . .
H7X3 H 0.775136 0.029713 0.914279 0.083 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
O13A C13A 1.433(4) . ?
O13A H13A 0.82(6) . ?
O14A C16A 1.416(4) . ?
O14A C14A 1.427(4) . ?
O15A C15A 1.428(4) . ?
O15A C16A 1.438(4) . ?
O19A C19A 1.447(4) . ?
O19A H19A 0.75(6) . ?
O1X C1X 1.227(6) . ?
C1A C6A 1.389(6) . ?
C1A C2A 1.390(5) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.400(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(5) . ?
C3A C13A 1.541(4) . ?
C4A C5A 1.398(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.388(5) . ?
C7A C12A 1.397(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.401(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.395(5) . ?
C9A C13A 1.535(4) . ?
C10A C11A 1.384(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(6) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.545(4) . ?
C14A C15A 1.557(4) . ?
C14A H14A 1.0000 . ?
C15A C19A 1.561(4) . ?
C15A H15A 1.0000 . ?
C16A C18A 1.516(5) . ?
C16A C17A 1.522(5) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.523(4) . ?
C19A C26A 1.530(4) . ?
C20A C21A 1.394(5) . ?
C20A C25A 1.396(4) . ?
C21A C22A 1.389(5) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.395(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.381(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.394(5) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C31A 1.390(4) . ?
C26A C27A 1.406(4) . ?
C27A C28A 1.390(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.384(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.399(5) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.390(5) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C1X C6X 1.469(8) . ?
C1X C2X 1.510(8) . ?
C2X C3X 1.465(8) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C7X 1.516(7) . ?
C3X C4X 1.522(8) . ?
C3X H3X 1.0000 . ?
C4X C5X 1.556(8) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.471(8) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 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
C13A O13A H13A 110(4) . . ?
C16A O14A C14A 109.5(2) . . ?
C15A O15A C16A 110.4(2) . . ?
C19A O19A H19A 103(5) . . ?
C6A C1A C2A 120.3(4) . . ?
C6A C1A H1A 119.8 . . ?
C2A C1A H1A 119.8 . . ?
C1A C2A C3A 120.9(4) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A H2A 119.5 . . ?
C4A C3A C2A 118.2(3) . . ?
C4A C3A C13A 123.1(3) . . ?
C2A C3A C13A 118.5(3) . . ?
C3A C4A C5A 120.8(3) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 120.4(3) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C1A 119.3(3) . . ?
C5A C6A H6A 120.3 . . ?
C1A C6A H6A 120.3 . . ?
C8A C7A C12A 120.2(4) . . ?
C8A C7A H7A 119.9 . . ?
C12A C7A H7A 119.9 . . ?
C7A C8A C9A 120.6(3) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C10A C9A C8A 118.6(3) . . ?
C10A C9A C13A 121.1(3) . . ?
C8A C9A C13A 120.3(3) . . ?
C11A C10A C9A 120.3(3) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 121.3(4) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C11A C12A C7A 119.1(3) . . ?
C11A C12A H12A 120.5 . . ?
C7A C12A H12A 120.5 . . ?
O13A C13A C9A 111.1(3) . . ?
O13A C13A C3A 104.5(2) . . ?
C9A C13A C3A 110.5(2) . . ?
O13A C13A C14A 108.9(2) . . ?
C9A C13A C14A 110.4(2) . . ?
C3A C13A C14A 111.2(3) . . ?
O14A C14A C13A 107.1(2) . . ?
O14A C14A C15A 103.3(2) . . ?
C13A C14A C15A 117.8(3) . . ?
O14A C14A H14A 109.4 . . ?
C13A C14A H14A 109.4 . . ?
C15A C14A H14A 109.4 . . ?
O15A C15A C14A 103.9(2) . . ?
O15A C15A C19A 109.4(2) . . ?
C14A C15A C19A 114.9(2) . . ?
O15A C15A H15A 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C19A C15A H15A 109.5 . . ?
O14A C16A O15A 106.6(3) . . ?
O14A C16A C18A 109.8(3) . . ?
O15A C16A C18A 109.9(3) . . ?
O14A C16A C17A 108.1(3) . . ?
O15A C16A C17A 108.8(3) . . ?
C18A C16A C17A 113.5(3) . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O19A C19A C20A 108.4(2) . . ?
O19A C19A C26A 107.8(2) . . ?
C20A C19A C26A 110.0(3) . . ?
O19A C19A C15A 105.8(2) . . ?
C20A C19A C15A 111.3(2) . . ?
C26A C19A C15A 113.2(2) . . ?
C21A C20A C25A 118.8(3) . . ?
C21A C20A C19A 120.0(3) . . ?
C25A C20A C19A 121.1(3) . . ?
C22A C21A C20A 120.9(3) . . ?
C22A C21A H21A 119.6 . . ?
C20A C21A H21A 119.6 . . ?
C21A C22A C23A 119.8(3) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C24A C23A C22A 119.7(3) . . ?
C24A C23A H23A 120.1 . . ?
C22A C23A H23A 120.1 . . ?
C23A C24A C25A 120.5(3) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C24A C25A C20A 120.3(3) . . ?
C24A C25A H25A 119.9 . . ?
C20A C25A H25A 119.9 . . ?
C31A C26A C27A 118.7(3) . . ?
C31A C26A C19A 124.3(3) . . ?
C27A C26A C19A 117.0(3) . . ?
C28A C27A C26A 120.8(3) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C29A C28A C27A 120.0(3) . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 119.7(3) . . ?
C28A C29A H29A 120.2 . . ?
C30A C29A H29A 120.2 . . ?
C31A C30A C29A 120.3(3) . . ?
C31A C30A H30A 119.8 . . ?
C29A C30A H30A 119.8 . . ?
C26A C31A C30A 120.5(3) . . ?
C26A C31A H31A 119.7 . . ?
C30A C31A H31A 119.7 . . ?
O1X C1X C6X 124.2(5) . . ?
O1X C1X C2X 119.4(5) . . ?
C6X C1X C2X 116.4(4) . . ?
C3X C2X C1X 114.1(6) . . ?
C3X C2X H2X1 108.7 . . ?
C1X C2X H2X1 108.7 . . ?
C3X C2X H2X2 108.7 . . ?
C1X C2X H2X2 108.7 . . ?
H2X1 C2X H2X2 107.6 . . ?
C2X C3X C7X 113.0(5) . . ?
C2X C3X C4X 111.0(5) . . ?
C7X C3X C4X 112.4(5) . . ?
C2X C3X H3X 106.6 . . ?
C7X C3X H3X 106.6 . . ?
C4X C3X H3X 106.6 . . ?
C3X C4X C5X 110.4(4) . . ?
C3X C4X H4X1 109.6 . . ?
C5X C4X H4X1 109.6 . . ?
C3X C4X H4X2 109.6 . . ?
C5X C4X H4X2 109.6 . . ?
H4X1 C4X H4X2 108.1 . . ?
C6X C5X C4X 111.1(5) . . ?
C6X C5X H5X1 109.4 . . ?
C4X C5X H5X1 109.4 . . ?
C6X C5X H5X2 109.4 . . ?
C4X C5X H5X2 109.4 . . ?
H5X1 C5X H5X2 108.0 . . ?
C1X C6X C5X 111.9(4) . . ?
C1X C6X H6X1 109.2 . . ?
C5X C6X H6X1 109.2 . . ?
C1X C6X H6X2 109.2 . . ?
C5X C6X H6X2 109.2 . . ?
H6X1 C6X H6X2 107.9 . . ?
C3X C7X H7X1 109.5 . . ?
C3X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C3X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 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
C6A C1A C2A C3A 0.1(6) . . . . ?
C1A C2A C3A C4A -0.1(5) . . . . ?
C1A C2A C3A C13A 174.3(3) . . . . ?
C2A C3A C4A C5A -0.1(5) . . . . ?
C13A C3A C4A C5A -174.2(3) . . . . ?
C3A C4A C5A C6A 0.3(5) . . . . ?
C4A C5A C6A C1A -0.3(6) . . . . ?
C2A C1A C6A C5A 0.1(6) . . . . ?
C12A C7A C8A C9A 0.2(5) . . . . ?
C7A C8A C9A C10A 0.6(5) . . . . ?
C7A C8A C9A C13A -179.0(3) . . . . ?
C8A C9A C10A C11A -0.6(5) . . . . ?
C13A C9A C10A C11A 179.0(3) . . . . ?
C9A C10A C11A C12A -0.1(6) . . . . ?
C10A C11A C12A C7A 0.8(6) . . . . ?
C8A C7A C12A C11A -0.9(5) . . . . ?
C10A C9A C13A O13A -15.4(4) . . . . ?
C8A C9A C13A O13A 164.2(3) . . . . ?
C10A C9A C13A C3A -131.0(3) . . . . ?
C8A C9A C13A C3A 48.6(4) . . . . ?
C10A C9A C13A C14A 105.5(3) . . . . ?
C8A C9A C13A C14A -74.9(4) . . . . ?
C4A C3A C13A O13A 96.9(4) . . . . ?
C2A C3A C13A O13A -77.2(4) . . . . ?
C4A C3A C13A C9A -143.5(3) . . . . ?
C2A C3A C13A C9A 42.4(4) . . . . ?
C4A C3A C13A C14A -20.5(4) . . . . ?
C2A C3A C13A C14A 165.4(3) . . . . ?
C16A O14A C14A C13A -150.7(3) . . . . ?
C16A O14A C14A C15A -25.7(3) . . . . ?
O13A C13A C14A O14A -175.8(2) . . . . ?
C9A C13A C14A O14A 61.9(3) . . . . ?
C3A C13A C14A O14A -61.2(3) . . . . ?
O13A C13A C14A C15A 68.4(3) . . . . ?
C9A C13A C14A C15A -53.9(3) . . . . ?
C3A C13A C14A C15A -177.0(2) . . . . ?
C16A O15A C15A C14A -10.1(3) . . . . ?
C16A O15A C15A C19A -133.3(3) . . . . ?
O14A C14A C15A O15A 21.4(3) . . . . ?
C13A C14A C15A O15A 139.3(3) . . . . ?
O14A C14A C15A C19A 140.9(3) . . . . ?
C13A C14A C15A C19A -101.2(3) . . . . ?
C14A O14A C16A O15A 20.1(3) . . . . ?
C14A O14A C16A C18A -98.8(3) . . . . ?
C14A O14A C16A C17A 136.9(3) . . . . ?
C15A O15A C16A O14A -5.1(3) . . . . ?
C15A O15A C16A C18A 113.7(3) . . . . ?
C15A O15A C16A C17A -121.5(3) . . . . ?
O15A C15A C19A O19A 177.2(2) . . . . ?
C14A C15A C19A O19A 60.8(3) . . . . ?
O15A C15A C19A C20A 59.5(3) . . . . ?
C14A C15A C19A C20A -56.9(3) . . . . ?
O15A C15A C19A C26A -65.0(3) . . . . ?
C14A C15A C19A C26A 178.6(3) . . . . ?
O19A C19A C20A C21A 163.6(3) . . . . ?
C26A C19A C20A C21A 46.0(4) . . . . ?
C15A C19A C20A C21A -80.4(3) . . . . ?
O19A C19A C20A C25A -19.8(4) . . . . ?
C26A C19A C20A C25A -137.4(3) . . . . ?
C15A C19A C20A C25A 96.2(3) . . . . ?
C25A C20A C21A C22A -0.9(5) . . . . ?
C19A C20A C21A C22A 175.8(3) . . . . ?
C20A C21A C22A C23A 0.3(5) . . . . ?
C21A C22A C23A C24A 0.1(5) . . . . ?
C22A C23A C24A C25A 0.1(5) . . . . ?
C23A C24A C25A C20A -0.7(5) . . . . ?
C21A C20A C25A C24A 1.1(5) . . . . ?
C19A C20A C25A C24A -175.6(3) . . . . ?
O19A C19A C26A C31A 118.1(3) . . . . ?
C20A C19A C26A C31A -123.8(3) . . . . ?
C15A C19A C26A C31A 1.4(4) . . . . ?
O19A C19A C26A C27A -59.8(4) . . . . ?
C20A C19A C26A C27A 58.2(4) . . . . ?
C15A C19A C26A C27A -176.5(3) . . . . ?
C31A C26A C27A C28A -0.5(5) . . . . ?
C19A C26A C27A C28A 177.5(3) . . . . ?
C26A C27A C28A C29A 1.2(5) . . . . ?
C27A C28A C29A C30A -1.0(5) . . . . ?
C28A C29A C30A C31A 0.2(6) . . . . ?
C27A C26A C31A C30A -0.3(5) . . . . ?
C19A C26A C31A C30A -178.2(3) . . . . ?
C29A C30A C31A C26A 0.5(6) . . . . ?
O1X C1X C2X C3X -136.2(6) . . . . ?
C6X C1X C2X C3X 45.6(8) . . . . ?
C1X C2X C3X C7X -176.0(6) . . . . ?
C1X C2X C3X C4X -48.6(8) . . . . ?
C2X C3X C4X C5X 55.0(8) . . . . ?
C7X C3X C4X C5X -177.3(6) . . . . ?
C3X C4X C5X C6X -57.9(8) . . . . ?
O1X C1X C6X C5X 134.5(6) . . . . ?
C2X C1X C6X C5X -47.4(8) . . . . ?
C4X C5X C6X C1X 53.1(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O19A H19A O1X 0.75(6) 1.99(6) 2.727(4) 169(7) . yes
O13A H13A O19A 0.82(6) 1.94(6) 2.754(3) 172(5) . yes

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_IV
_database_code_depnum_ccdc_archive 'CCDC 2479985'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 O5'
_chemical_formula_weight         604.75

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.2541(7)
_cell_length_b                   16.6075(12)
_cell_length_c                   21.4755(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3300.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9386
_cell_measurement_theta_min      2.3965
_cell_measurement_theta_max      28.295

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.929
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            42450
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8158
_reflns_number_gt                7499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.996

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.6301P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8158
_refine_ls_number_parameters     489
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O13A O 0.52183(14) 0.58274(7) 0.46218(6) 0.0231(3) Uani 1 1 d D . . . .
O14A O 0.38822(13) 0.37920(7) 0.44218(5) 0.0181(2) Uani 1 1 d . . . . .
O15A O 0.59490(14) 0.34540(7) 0.39274(5) 0.0197(3) Uani 1 1 d . . . . .
O21A O 0.72708(14) 0.55152(8) 0.37799(6) 0.0231(3) Uani 1 1 d D . . . .
O1X O 0.5910(8) 0.7031(6) 0.5455(4) 0.0369(13) Uani 0.517(5) 1 d . . P A 1
O1Y O 0.5433(12) 0.7009(7) 0.5549(5) 0.063(3) Uani 0.483(5) 1 d . . P A 2
C1A C 0.1196(2) 0.62530(13) 0.54906(9) 0.0310(4) Uani 1 1 d . . . . .
H1A H 0.103519 0.665747 0.579557 0.037 Uiso 1 1 calc R U . . .
C2A C 0.2579(2) 0.59504(12) 0.53971(9) 0.0266(4) Uani 1 1 d . . . . .
H2A H 0.334976 0.613571 0.565182 0.032 Uiso 1 1 calc R U . . .
C3A C 0.28565(19) 0.53780(10) 0.49349(8) 0.0191(3) Uani 1 1 d . . . . .
C4A C 0.1703(2) 0.50932(11) 0.45865(9) 0.0243(4) Uani 1 1 d . . . . .
H4A H 0.186403 0.469759 0.427458 0.029 Uiso 1 1 calc R U . . .
C5A C 0.0307(2) 0.53835(12) 0.46906(11) 0.0342(5) Uani 1 1 d . . . . .
H5A H -0.047633 0.518069 0.445177 0.041 Uiso 1 1 calc R U . . .
C6A C 0.0059(2) 0.59664(12) 0.51410(11) 0.0331(4) Uani 1 1 d . . . . .
H6A H -0.088986 0.616667 0.520794 0.040 Uiso 1 1 calc R U . . .
C7A C 0.4850(3) 0.39405(13) 0.63452(9) 0.0393(6) Uani 1 1 d . . . . .
H7A H 0.428783 0.358964 0.659706 0.047 Uiso 1 1 calc R U . . .
C8A C 0.4246(2) 0.42866(11) 0.58146(8) 0.0261(4) Uani 1 1 d . . . . .
H8A H 0.326927 0.417660 0.570896 0.031 Uiso 1 1 calc R U . . .
C9A C 0.5070(2) 0.47940(10) 0.54375(8) 0.0209(4) Uani 1 1 d . . . . .
C10A C 0.6488(2) 0.49702(13) 0.56124(10) 0.0310(4) Uani 1 1 d . . . . .
H10A H 0.705515 0.532397 0.536520 0.037 Uiso 1 1 calc R U . . .
C11A C 0.7073(3) 0.46287(17) 0.61485(10) 0.0454(7) Uani 1 1 d . . . . .
H11A H 0.803485 0.475651 0.626808 0.055 Uiso 1 1 calc R U . . .
C12A C 0.6268(3) 0.41074(16) 0.65059(10) 0.0472(7) Uani 1 1 d . . . . .
H12A H 0.668532 0.386200 0.686283 0.057 Uiso 1 1 calc R U . . .
C13A C 0.44320(19) 0.51309(10) 0.48348(8) 0.0173(3) Uani 1 1 d . . . . .
C14A C 0.45977(18) 0.45349(10) 0.42818(7) 0.0166(3) Uani 1 1 d . . . . .
H14A H 0.413104 0.477778 0.390617 0.020 Uiso 1 1 calc R U . . .
C15A C 0.61568(19) 0.42749(10) 0.41058(7) 0.0177(3) Uani 1 1 d . . . . .
H15A H 0.678647 0.429826 0.448378 0.021 Uiso 1 1 calc R U . . .
C16A C 0.48633(18) 0.31395(10) 0.43271(8) 0.0180(3) Uani 1 1 d . . . . .
C17A C 0.5533(2) 0.28096(10) 0.49273(8) 0.0213(4) Uani 1 1 d . . . . .
H17A H 0.632582 0.316003 0.507734 0.026 Uiso 1 1 calc R U . . .
H17B H 0.479978 0.275310 0.525996 0.026 Uiso 1 1 calc R U . . .
C18A C 0.6102(2) 0.19920(11) 0.47199(9) 0.0273(4) Uani 1 1 d . . . . .
H18A H 0.629425 0.163836 0.508162 0.033 Uiso 1 1 calc R U . . .
H18B H 0.699842 0.204893 0.447221 0.033 Uiso 1 1 calc R U . . .
C19A C 0.4866(2) 0.16643(12) 0.43226(11) 0.0340(5) Uani 1 1 d . . . . .
H19A H 0.415718 0.137384 0.458494 0.041 Uiso 1 1 calc R U . . .
H19B H 0.523827 0.129032 0.400151 0.041 Uiso 1 1 calc R U . . .
C20A C 0.4160(2) 0.24075(10) 0.40162(8) 0.0224(4) Uani 1 1 d . . . . .
H20B H 0.434334 0.241091 0.356203 0.027 Uiso 1 1 calc R U . . .
H20A H 0.310325 0.240757 0.408747 0.027 Uiso 1 1 calc R U . . .
C21A C 0.69019(19) 0.47273(11) 0.35627(8) 0.0192(3) Uani 1 1 d . . . . .
C22A C 0.83641(19) 0.43494(11) 0.33853(8) 0.0208(3) Uani 1 1 d . . . . .
C23A C 0.9131(2) 0.47207(13) 0.29069(9) 0.0299(4) Uani 1 1 d . . . . .
H23A H 0.869613 0.515067 0.268322 0.036 Uiso 1 1 calc R U . . .
C24A C 1.0516(2) 0.44752(14) 0.27506(10) 0.0339(5) Uani 1 1 d . . . . .
H24A H 1.102129 0.473875 0.242393 0.041 Uiso 1 1 calc R U . . .
C25A C 1.1166(2) 0.38456(13) 0.30700(9) 0.0297(4) Uani 1 1 d . . . . .
H25A H 1.211943 0.367965 0.296865 0.036 Uiso 1 1 calc R U . . .
C26A C 1.0404(2) 0.34641(12) 0.35373(9) 0.0278(4) Uani 1 1 d . . . . .
H26A H 1.083324 0.302553 0.375265 0.033 Uiso 1 1 calc R U . . .
C27A C 0.9017(2) 0.37117(12) 0.36980(8) 0.0240(4) Uani 1 1 d . . . . .
H27A H 0.851287 0.344414 0.402302 0.029 Uiso 1 1 calc R U . . .
C28A C 0.5912(2) 0.47809(12) 0.29902(8) 0.0252(4) Uani 1 1 d . . . . .
C29A C 0.5590(2) 0.40964(15) 0.26422(9) 0.0331(5) Uani 1 1 d . . . . .
H28A H 0.600326 0.359221 0.275127 0.040 Uiso 1 1 calc R U . . .
C30A C 0.4658(3) 0.41527(18) 0.21327(9) 0.0452(6) Uani 1 1 d . . . . .
H29A H 0.441919 0.368086 0.190474 0.054 Uiso 1 1 calc R U . . .
C31A C 0.4083(3) 0.4879(2) 0.19562(10) 0.0520(7) Uani 1 1 d . . . . .
H30A H 0.346458 0.491164 0.160394 0.062 Uiso 1 1 calc R U . . .
C32A C 0.4405(3) 0.5554(2) 0.22910(11) 0.0515(7) Uani 1 1 d . . . . .
H31A H 0.400549 0.605763 0.217095 0.062 Uiso 1 1 calc R U . . .
C33A C 0.5320(2) 0.55124(15) 0.28095(9) 0.0363(5) Uani 1 1 d . . . . .
H32A H 0.553690 0.598672 0.303844 0.044 Uiso 1 1 calc R U . . .
C1X C 0.5683(15) 0.7516(9) 0.5842(7) 0.0240(16) Uani 0.517(5) 1 d . . P A 1
C2X C 0.6741(5) 0.7826(2) 0.6311(2) 0.0362(11) Uani 0.517(5) 1 d . . P A 1
H2X H 0.676353 0.842623 0.627317 0.043 Uiso 0.517(5) 1 calc R U P A 1
C3X C 0.624(2) 0.7613(10) 0.6997(9) 0.051(4) Uani 0.517(5) 1 d . . P A 1
H3X1 H 0.628751 0.702301 0.705825 0.061 Uiso 0.517(5) 1 calc R U P A 1
H3X2 H 0.690412 0.786823 0.729899 0.061 Uiso 0.517(5) 1 calc R U P A 1
C4X C 0.4715(7) 0.7897(3) 0.7125(2) 0.0434(13) Uani 0.517(5) 1 d . . P A 1
H4X1 H 0.468464 0.849226 0.710138 0.052 Uiso 0.517(5) 1 calc R U P A 1
H4X2 H 0.443509 0.773773 0.755259 0.052 Uiso 0.517(5) 1 calc R U P A 1
C5X C 0.362(3) 0.7544(11) 0.6659(6) 0.045(3) Uani 0.517(5) 1 d . . P A 1
H5X1 H 0.264380 0.775809 0.674559 0.054 Uiso 0.517(5) 1 calc R U P A 1
H5X2 H 0.359084 0.695016 0.669949 0.054 Uiso 0.517(5) 1 calc R U P A 1
C6X C 0.4099(5) 0.7781(2) 0.59947(19) 0.0304(10) Uani 0.517(5) 1 d . . P A 1
H6X1 H 0.402145 0.837230 0.594801 0.036 Uiso 0.517(5) 1 calc R U P A 1
H6X2 H 0.343373 0.753008 0.569008 0.036 Uiso 0.517(5) 1 calc R U P A 1
C7X C 0.8238(7) 0.7517(4) 0.6166(4) 0.0484(15) Uani 0.517(5) 1 d . . P A 1
H7X1 H 0.826502 0.693219 0.622662 0.073 Uiso 0.517(5) 1 calc R U P A 1
H7X2 H 0.893867 0.777400 0.644401 0.073 Uiso 0.517(5) 1 calc R U P A 1
H7X3 H 0.848086 0.764346 0.573254 0.073 Uiso 0.517(5) 1 calc R U P A 1
C1Y C 0.585(2) 0.7462(12) 0.5962(8) 0.048(5) Uani 0.483(5) 1 d . . P A 2
C2Y C 0.5072(7) 0.7830(3) 0.6463(2) 0.0434(14) Uani 0.483(5) 1 d . . P A 2
H2Y H 0.511855 0.842769 0.640688 0.052 Uiso 0.483(5) 1 calc R U P A 2
C3Y C 0.589(3) 0.7616(13) 0.7044(8) 0.063(7) Uani 0.483(5) 1 d . . P A 2
H3Y1 H 0.587043 0.702391 0.709448 0.076 Uiso 0.483(5) 1 calc R U P A 2
H3Y2 H 0.538613 0.785435 0.740498 0.076 Uiso 0.483(5) 1 calc R U P A 2
H13A H 0.531(3) 0.6216(13) 0.4956(9) 0.054(8) Uiso 1 1 d D . . . .
H21A H 0.653(2) 0.5684(15) 0.4072(9) 0.044(7) Uiso 1 1 d D . . . .
C4Y C 0.7449(9) 0.7887(4) 0.7061(3) 0.067(2) Uani 0.483(5) 1 d . . P A 2
H4Y1 H 0.749705 0.848129 0.703565 0.080 Uiso 0.483(5) 1 calc R U P A 2
H4Y2 H 0.789985 0.771671 0.745802 0.080 Uiso 0.483(5) 1 calc R U P A 2
C5Y C 0.8248(10) 0.7522(5) 0.6525(4) 0.067(2) Uani 0.483(5) 1 d . . P A 2
H5Y1 H 0.829117 0.693028 0.657850 0.080 Uiso 0.483(5) 1 calc R U P A 2
H5Y2 H 0.925134 0.772908 0.651930 0.080 Uiso 0.483(5) 1 calc R U P A 2
C6Y C 0.7521(8) 0.7717(3) 0.5909(3) 0.0494(16) Uani 0.483(5) 1 d . . P A 2
H6Y1 H 0.799190 0.741668 0.556676 0.059 Uiso 0.483(5) 1 calc R U P A 2
H6Y2 H 0.760153 0.830027 0.582016 0.059 Uiso 0.483(5) 1 calc R U P A 2
C7Y C 0.354(3) 0.7591(10) 0.6483(7) 0.054(4) Uani 0.483(5) 1 d . . P A 2
H7Y1 H 0.309636 0.768456 0.607449 0.081 Uiso 0.483(5) 1 calc R U P A 2
H7Y2 H 0.303334 0.791104 0.679830 0.081 Uiso 0.483(5) 1 calc R U P A 2
H7Y3 H 0.346739 0.701850 0.658873 0.081 Uiso 0.483(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C13A 1.441(2) . ?
O13A H13A 0.969(3) . ?
O14A C16A 1.428(2) . ?
O14A C14A 1.4321(19) . ?
O15A C16A 1.421(2) . ?
O15A C15A 1.429(2) . ?
O21A C21A 1.430(2) . ?
O21A H21A 0.969(3) . ?
O1X C1X 1.176(19) . ?
O1Y C1Y 1.23(2) . ?
C1A C6A 1.378(3) . ?
C1A C2A 1.389(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.398(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.386(3) . ?
C3A C13A 1.530(2) . ?
C4A C5A 1.397(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.385(4) . ?
C7A C8A 1.393(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.395(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.396(3) . ?
C9A C13A 1.529(2) . ?
C10A C11A 1.393(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.376(4) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.553(2) . ?
C14A C15A 1.553(2) . ?
C14A H14A 1.0000 . ?
C15A C21A 1.549(2) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.532(2) . ?
C16A C20A 1.532(2) . ?
C17A C18A 1.523(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.527(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.544(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20B 0.9900 . ?
C20A H20A 0.9900 . ?
C21A C28A 1.536(2) . ?
C21A C22A 1.539(2) . ?
C22A C27A 1.392(3) . ?
C22A C23A 1.393(3) . ?
C23A C24A 1.386(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.388(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.380(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.391(3) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C33A 1.388(3) . ?
C28A C29A 1.393(3) . ?
C29A C30A 1.396(3) . ?
C29A H28A 0.9500 . ?
C30A C31A 1.372(4) . ?
C30A H29A 0.9500 . ?
C31A C32A 1.365(4) . ?
C31A H30A 0.9500 . ?
C32A C33A 1.401(3) . ?
C32A H31A 0.9500 . ?
C33A H32A 0.9500 . ?
C1X C2X 1.496(15) . ?
C1X C6X 1.565(15) . ?
C2X C7X 1.510(8) . ?
C2X C3X 1.59(2) . ?
C2X H2X 1.0000 . ?
C3X C4X 1.51(2) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.54(2) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.545(15) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 0.9800 . ?
C1Y C2Y 1.43(2) . ?
C1Y C6Y 1.61(2) . ?
C2Y C7Y 1.47(2) . ?
C2Y C3Y 1.504(19) . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.51(3) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y C5Y 1.497(12) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y C6Y 1.518(10) . ?
C5Y H5Y1 0.9900 . ?
C5Y H5Y2 0.9900 . ?
C6Y H6Y1 0.9900 . ?
C6Y H6Y2 0.9900 . ?
C7Y H7Y1 0.9800 . ?
C7Y H7Y2 0.9800 . ?
C7Y H7Y3 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
C13A O13A H13A 110.0(17) . . ?
C16A O14A C14A 109.26(12) . . ?
C16A O15A C15A 106.49(12) . . ?
C21A O21A H21A 108.0(16) . . ?
C6A C1A C2A 120.00(18) . . ?
C6A C1A H1A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A C3A 121.17(18) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C4A C3A C2A 118.28(17) . . ?
C4A C3A C13A 124.48(15) . . ?
C2A C3A C13A 117.21(16) . . ?
C3A C4A C5A 120.51(17) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C6A C5A C4A 120.36(19) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C1A C6A C5A 119.63(19) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C12A C7A C8A 120.1(2) . . ?
C12A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 120.3(2) . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A H8A 119.8 . . ?
C8A C9A C10A 118.93(18) . . ?
C8A C9A C13A 120.11(16) . . ?
C10A C9A C13A 120.94(18) . . ?
C11A C10A C9A 120.2(2) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C12A C11A C10A 120.4(2) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C7A 120.0(2) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
O13A C13A C9A 111.57(14) . . ?
O13A C13A C3A 108.09(13) . . ?
C9A C13A C3A 110.31(14) . . ?
O13A C13A C14A 102.65(12) . . ?
C9A C13A C14A 112.07(13) . . ?
C3A C13A C14A 111.87(14) . . ?
O14A C14A C15A 103.95(12) . . ?
O14A C14A C13A 110.05(13) . . ?
C15A C14A C13A 117.07(14) . . ?
O14A C14A H14A 108.5 . . ?
C15A C14A H14A 108.5 . . ?
C13A C14A H14A 108.5 . . ?
O15A C15A C21A 108.71(13) . . ?
O15A C15A C14A 101.86(13) . . ?
C21A C15A C14A 117.51(14) . . ?
O15A C15A H15A 109.4 . . ?
C21A C15A H15A 109.4 . . ?
C14A C15A H15A 109.4 . . ?
O15A C16A O14A 104.87(12) . . ?
O15A C16A C17A 110.71(14) . . ?
O14A C16A C17A 114.15(13) . . ?
O15A C16A C20A 109.19(13) . . ?
O14A C16A C20A 113.21(14) . . ?
C17A C16A C20A 104.77(13) . . ?
C18A C17A C16A 102.28(14) . . ?
C18A C17A H17A 111.3 . . ?
C16A C17A H17A 111.3 . . ?
C18A C17A H17B 111.3 . . ?
C16A C17A H17B 111.3 . . ?
H17A C17A H17B 109.2 . . ?
C17A C18A C19A 102.85(15) . . ?
C17A C18A H18A 111.2 . . ?
C19A C18A H18A 111.2 . . ?
C17A C18A H18B 111.2 . . ?
C19A C18A H18B 111.2 . . ?
H18A C18A H18B 109.1 . . ?
C18A C19A C20A 105.67(15) . . ?
C18A C19A H19A 110.6 . . ?
C20A C19A H19A 110.6 . . ?
C18A C19A H19B 110.6 . . ?
C20A C19A H19B 110.6 . . ?
H19A C19A H19B 108.7 . . ?
C16A C20A C19A 105.61(14) . . ?
C16A C20A H20B 110.6 . . ?
C19A C20A H20B 110.6 . . ?
C16A C20A H20A 110.6 . . ?
C19A C20A H20A 110.6 . . ?
H20B C20A H20A 108.8 . . ?
O21A C21A C28A 110.51(15) . . ?
O21A C21A C22A 104.12(14) . . ?
C28A C21A C22A 110.48(14) . . ?
O21A C21A C15A 107.72(13) . . ?
C28A C21A C15A 111.42(14) . . ?
C22A C21A C15A 112.32(14) . . ?
C27A C22A C23A 118.14(17) . . ?
C27A C22A C21A 124.91(16) . . ?
C23A C22A C21A 116.74(16) . . ?
C24A C23A C22A 121.30(19) . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A H23A 119.3 . . ?
C23A C24A C25A 120.17(19) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 118.94(18) . . ?
C26A C25A H25A 120.5 . . ?
C24A C25A H25A 120.5 . . ?
C25A C26A C27A 121.06(19) . . ?
C25A C26A H26A 119.5 . . ?
C27A C26A H26A 119.5 . . ?
C26A C27A C22A 120.38(17) . . ?
C26A C27A H27A 119.8 . . ?
C22A C27A H27A 119.8 . . ?
C33A C28A C29A 118.69(19) . . ?
C33A C28A C21A 120.66(18) . . ?
C29A C28A C21A 120.66(18) . . ?
C28A C29A C30A 119.9(2) . . ?
C28A C29A H28A 120.1 . . ?
C30A C29A H28A 120.1 . . ?
C31A C30A C29A 121.0(2) . . ?
C31A C30A H29A 119.5 . . ?
C29A C30A H29A 119.5 . . ?
C32A C31A C30A 119.5(2) . . ?
C32A C31A H30A 120.3 . . ?
C30A C31A H30A 120.3 . . ?
C31A C32A C33A 120.7(3) . . ?
C31A C32A H31A 119.7 . . ?
C33A C32A H31A 119.7 . . ?
C28A C33A C32A 120.3(2) . . ?
C28A C33A H32A 119.9 . . ?
C32A C33A H32A 119.9 . . ?
O1X C1X C2X 126.5(13) . . ?
O1X C1X C6X 120.5(11) . . ?
C2X C1X C6X 112.0(10) . . ?
C1X C2X C7X 110.2(7) . . ?
C1X C2X C3X 110.9(10) . . ?
C7X C2X C3X 112.7(8) . . ?
C1X C2X H2X 107.6 . . ?
C7X C2X H2X 107.6 . . ?
C3X C2X H2X 107.6 . . ?
C4X C3X C2X 111.9(11) . . ?
C4X C3X H3X1 109.2 . . ?
C2X C3X H3X1 109.2 . . ?
C4X C3X H3X2 109.2 . . ?
C2X C3X H3X2 109.2 . . ?
H3X1 C3X H3X2 107.9 . . ?
C3X C4X C5X 112.1(12) . . ?
C3X C4X H4X1 109.2 . . ?
C5X C4X H4X1 109.2 . . ?
C3X C4X H4X2 109.2 . . ?
C5X C4X H4X2 109.2 . . ?
H4X1 C4X H4X2 107.9 . . ?
C4X C5X C6X 108.4(15) . . ?
C4X C5X H5X1 110.0 . . ?
C6X C5X H5X1 110.0 . . ?
C4X C5X H5X2 110.0 . . ?
C6X C5X H5X2 110.0 . . ?
H5X1 C5X H5X2 108.4 . . ?
C5X C6X C1X 112.9(11) . . ?
C5X C6X H6X1 109.0 . . ?
C1X C6X H6X1 109.0 . . ?
C5X C6X H6X2 109.0 . . ?
C1X C6X H6X2 109.0 . . ?
H6X1 C6X H6X2 107.8 . . ?
C2X C7X H7X1 109.5 . . ?
C2X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C2X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
O1Y C1Y C2Y 130.5(17) . . ?
O1Y C1Y C6Y 114.3(15) . . ?
C2Y C1Y C6Y 115.1(13) . . ?
C1Y C2Y C7Y 113.0(11) . . ?
C1Y C2Y C3Y 105.5(11) . . ?
C7Y C2Y C3Y 113.5(12) . . ?
C1Y C2Y H2Y 108.2 . . ?
C7Y C2Y H2Y 108.2 . . ?
C3Y C2Y H2Y 108.2 . . ?
C2Y C3Y C4Y 115.7(15) . . ?
C2Y C3Y H3Y1 108.4 . . ?
C4Y C3Y H3Y1 108.4 . . ?
C2Y C3Y H3Y2 108.4 . . ?
C4Y C3Y H3Y2 108.4 . . ?
H3Y1 C3Y H3Y2 107.4 . . ?
C5Y C4Y C3Y 109.4(9) . . ?
C5Y C4Y H4Y1 109.8 . . ?
C3Y C4Y H4Y1 109.8 . . ?
C5Y C4Y H4Y2 109.8 . . ?
C3Y C4Y H4Y2 109.8 . . ?
H4Y1 C4Y H4Y2 108.2 . . ?
C4Y C5Y C6Y 111.4(6) . . ?
C4Y C5Y H5Y1 109.4 . . ?
C6Y C5Y H5Y1 109.4 . . ?
C4Y C5Y H5Y2 109.4 . . ?
C6Y C5Y H5Y2 109.4 . . ?
H5Y1 C5Y H5Y2 108.0 . . ?
C5Y C6Y C1Y 108.0(7) . . ?
C5Y C6Y H6Y1 110.1 . . ?
C1Y C6Y H6Y1 110.1 . . ?
C5Y C6Y H6Y2 110.1 . . ?
C1Y C6Y H6Y2 110.1 . . ?
H6Y1 C6Y H6Y2 108.4 . . ?
C2Y C7Y H7Y1 109.5 . . ?
C2Y C7Y H7Y2 109.5 . . ?
H7Y1 C7Y H7Y2 109.5 . . ?
C2Y C7Y H7Y3 109.5 . . ?
H7Y1 C7Y H7Y3 109.5 . . ?
H7Y2 C7Y H7Y3 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
C6A C1A C2A C3A 2.5(3) . . . . ?
C1A C2A C3A C4A -2.6(3) . . . . ?
C1A C2A C3A C13A 175.36(17) . . . . ?
C2A C3A C4A C5A 1.0(3) . . . . ?
C13A C3A C4A C5A -176.75(18) . . . . ?
C3A C4A C5A C6A 0.6(3) . . . . ?
C2A C1A C6A C5A -0.9(3) . . . . ?
C4A C5A C6A C1A -0.6(3) . . . . ?
C12A C7A C8A C9A 0.9(3) . . . . ?
C7A C8A C9A C10A -2.2(3) . . . . ?
C7A C8A C9A C13A 176.25(16) . . . . ?
C8A C9A C10A C11A 1.4(3) . . . . ?
C13A C9A C10A C11A -177.08(17) . . . . ?
C9A C10A C11A C12A 0.8(3) . . . . ?
C10A C11A C12A C7A -2.2(3) . . . . ?
C8A C7A C12A C11A 1.4(3) . . . . ?
C8A C9A C13A O13A 160.94(15) . . . . ?
C10A C9A C13A O13A -20.6(2) . . . . ?
C8A C9A C13A C3A 40.8(2) . . . . ?
C10A C9A C13A C3A -140.80(16) . . . . ?
C8A C9A C13A C14A -84.58(19) . . . . ?
C10A C9A C13A C14A 93.84(19) . . . . ?
C4A C3A C13A O13A 113.74(18) . . . . ?
C2A C3A C13A O13A -64.07(19) . . . . ?
C4A C3A C13A C9A -124.04(18) . . . . ?
C2A C3A C13A C9A 58.2(2) . . . . ?
C4A C3A C13A C14A 1.4(2) . . . . ?
C2A C3A C13A C14A -176.37(15) . . . . ?
C16A O14A C14A C15A -1.51(15) . . . . ?
C16A O14A C14A C13A -127.66(14) . . . . ?
O13A C13A C14A O14A 179.22(12) . . . . ?
C9A C13A C14A O14A 59.38(18) . . . . ?
C3A C13A C14A O14A -65.12(17) . . . . ?
O13A C13A C14A C15A 60.87(17) . . . . ?
C9A C13A C14A C15A -58.96(19) . . . . ?
C3A C13A C14A C15A 176.54(13) . . . . ?
C16A O15A C15A C21A -160.61(13) . . . . ?
C16A O15A C15A C14A -35.89(15) . . . . ?
O14A C14A C15A O15A 22.51(15) . . . . ?
C13A C14A C15A O15A 144.10(13) . . . . ?
O14A C14A C15A C21A 141.13(14) . . . . ?
C13A C14A C15A C21A -97.28(17) . . . . ?
C15A O15A C16A O14A 36.06(16) . . . . ?
C15A O15A C16A C17A -87.50(15) . . . . ?
C15A O15A C16A C20A 157.66(13) . . . . ?
C14A O14A C16A O15A -20.44(16) . . . . ?
C14A O14A C16A C17A 100.88(15) . . . . ?
C14A O14A C16A C20A -139.38(14) . . . . ?
O15A C16A C17A C18A -79.38(17) . . . . ?
O14A C16A C17A C18A 162.58(14) . . . . ?
C20A C16A C17A C18A 38.20(18) . . . . ?
C16A C17A C18A C19A -43.32(19) . . . . ?
C17A C18A C19A C20A 32.2(2) . . . . ?
O15A C16A C20A C19A 100.38(17) . . . . ?
O14A C16A C20A C19A -143.21(16) . . . . ?
C17A C16A C20A C19A -18.23(19) . . . . ?
C18A C19A C20A C16A -8.6(2) . . . . ?
O15A C15A C21A O21A -172.50(13) . . . . ?
C14A C15A C21A O21A 72.60(18) . . . . ?
O15A C15A C21A C28A 66.14(18) . . . . ?
C14A C15A C21A C28A -48.76(19) . . . . ?
O15A C15A C21A C22A -58.42(18) . . . . ?
C14A C15A C21A C22A -173.32(14) . . . . ?
O21A C21A C22A C27A 111.80(19) . . . . ?
C28A C21A C22A C27A -129.54(19) . . . . ?
C15A C21A C22A C27A -4.5(2) . . . . ?
O21A C21A C22A C23A -62.80(19) . . . . ?
C28A C21A C22A C23A 55.9(2) . . . . ?
C15A C21A C22A C23A -179.07(16) . . . . ?
C27A C22A C23A C24A -1.1(3) . . . . ?
C21A C22A C23A C24A 173.88(19) . . . . ?
C22A C23A C24A C25A 0.3(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C24A C25A C26A C27A -1.3(3) . . . . ?
C25A C26A C27A C22A 0.5(3) . . . . ?
C23A C22A C27A C26A 0.7(3) . . . . ?
C21A C22A C27A C26A -173.82(17) . . . . ?
O21A C21A C28A C33A -9.8(2) . . . . ?
C22A C21A C28A C33A -124.45(19) . . . . ?
C15A C21A C28A C33A 109.96(19) . . . . ?
O21A C21A C28A C29A 170.23(16) . . . . ?
C22A C21A C28A C29A 55.5(2) . . . . ?
C15A C21A C28A C29A -70.1(2) . . . . ?
C33A C28A C29A C30A -1.6(3) . . . . ?
C21A C28A C29A C30A 178.36(18) . . . . ?
C28A C29A C30A C31A 1.9(3) . . . . ?
C29A C30A C31A C32A -1.2(4) . . . . ?
C30A C31A C32A C33A 0.3(4) . . . . ?
C29A C28A C33A C32A 0.7(3) . . . . ?
C21A C28A C33A C32A -179.28(19) . . . . ?
C31A C32A C33A C28A 0.0(4) . . . . ?
O1X C1X C2X C7X 8.1(15) . . . . ?
C6X C1X C2X C7X 176.8(7) . . . . ?
O1X C1X C2X C3X -117.3(13) . . . . ?
C6X C1X C2X C3X 51.4(12) . . . . ?
C1X C2X C3X C4X -53.7(14) . . . . ?
C7X C2X C3X C4X -177.6(9) . . . . ?
C2X C3X C4X C5X 57.2(14) . . . . ?
C3X C4X C5X C6X -57.4(15) . . . . ?
C4X C5X C6X C1X 55.5(14) . . . . ?
O1X C1X C6X C5X 114.7(14) . . . . ?
C2X C1X C6X C5X -54.7(13) . . . . ?
O1Y C1Y C2Y C7Y 2(2) . . . . ?
C6Y C1Y C2Y C7Y 178.7(10) . . . . ?
O1Y C1Y C2Y C3Y 127(2) . . . . ?
C6Y C1Y C2Y C3Y -56.7(15) . . . . ?
C1Y C2Y C3Y C4Y 58.8(16) . . . . ?
C7Y C2Y C3Y C4Y -176.9(12) . . . . ?
C2Y C3Y C4Y C5Y -59.1(15) . . . . ?
C3Y C4Y C5Y C6Y 55.1(11) . . . . ?
C4Y C5Y C6Y C1Y -52.8(11) . . . . ?
O1Y C1Y C6Y C5Y -126.1(13) . . . . ?
C2Y C1Y C6Y C5Y 56.9(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13A H13A O1X^a 0.969(3) 1.814(13) 2.758(10) 164(3) . yes
O13A H13A O1Y^b 0.969(3) 1.835(12) 2.802(12) 176(3) . yes
O21A H21A O13A 0.969(3) 1.712(5) 2.6732(18) 171(2) . yes
C6X^a H6X1^a O21A 0.99 2.53 3.332(4) 138.5 3_466 yes

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 2479983'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-10-07 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 O5'
_chemical_formula_weight         578.71

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.324(2)
_cell_length_b                   12.457(2)
_cell_length_c                   26.951(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3130.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.311
_cell_measurement_theta_max      28.315

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   0.912
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_T_max  0.6371
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            47934
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         28.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7790
_reflns_number_gt                6885
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.999

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+0.5428P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2769 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         7790
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O14A O 0.99747(14) 0.63620(10) 0.16029(5) 0.0171(3) Uani 1 1 d . . . . .
O13A O 0.89224(16) 0.36937(11) 0.12790(5) 0.0211(3) Uani 1 1 d . . . . .
O19A O 1.07979(16) 0.37507(10) 0.05558(6) 0.0203(3) Uani 1 1 d . . . . .
O15A O 1.19739(14) 0.62910(10) 0.11245(5) 0.0182(3) Uani 1 1 d . . . . .
O1X O 0.76140(17) 0.17960(12) 0.14309(6) 0.0293(4) Uani 1 1 d . . . . .
C26A C 1.0787(2) 0.55351(15) 0.01931(7) 0.0165(4) Uani 1 1 d . . . . .
C3A C 1.0069(2) 0.42315(15) 0.20573(7) 0.0174(4) Uani 1 1 d . . . . .
C19A C 1.1480(2) 0.47753(14) 0.05707(7) 0.0153(4) Uani 1 1 d . . . . .
C18A C 1.1839(2) 0.75957(16) 0.17792(8) 0.0224(4) Uani 1 1 d . . . . .
H18A H 1.118980 0.807864 0.195777 0.034 Uiso 1 1 calc R U . . .
H18B H 1.262109 0.801322 0.163144 0.034 Uiso 1 1 calc R U . . .
H18C H 1.223776 0.706775 0.201095 0.034 Uiso 1 1 calc R U . . .
C24A C 1.5601(2) 0.47864(16) 0.04453(8) 0.0225(4) Uani 1 1 d . . . . .
H24A H 1.641827 0.510103 0.059755 0.027 Uiso 1 1 calc R U . . .
C31A C 0.9345(2) 0.54140(17) 0.00709(7) 0.0206(4) Uani 1 1 d . . . . .
H31A H 0.881311 0.483539 0.020828 0.025 Uiso 1 1 calc R U . . .
C15A C 1.1347(2) 0.52372(14) 0.11028(7) 0.0153(4) Uani 1 1 d . . . . .
H15A H 1.186957 0.475496 0.133804 0.018 Uiso 1 1 calc R U . . .
C13A C 0.9101(2) 0.45557(15) 0.16254(7) 0.0164(4) Uani 1 1 d . . . . .
C25A C 1.4232(2) 0.50045(15) 0.06311(7) 0.0185(4) Uani 1 1 d . . . . .
H25A H 1.412520 0.546616 0.090923 0.022 Uiso 1 1 calc R U . . .
C10A C 0.6905(2) 0.58200(17) 0.16781(8) 0.0230(4) Uani 1 1 d . . . . .
H10A H 0.738941 0.634195 0.148336 0.028 Uiso 1 1 calc R U . . .
C14A C 0.9805(2) 0.54326(15) 0.13029(7) 0.0160(4) Uani 1 1 d . . . . .
H14A H 0.915603 0.560593 0.101847 0.019 Uiso 1 1 calc R U . . .
C27A C 1.1557(2) 0.63672(15) -0.00253(7) 0.0196(4) Uani 1 1 d . . . . .
H27A H 1.254652 0.645205 0.004908 0.024 Uiso 1 1 calc R U . . .
C29A C 0.9447(2) 0.69573(17) -0.04629(8) 0.0263(5) Uani 1 1 d . . . . .
H29A H 0.899162 0.744261 -0.068455 0.032 Uiso 1 1 calc R U . . .
C20A C 1.3027(2) 0.45514(15) 0.04121(7) 0.0164(4) Uani 1 1 d . . . . .
C4A C 1.0773(2) 0.32469(16) 0.20653(8) 0.0215(4) Uani 1 1 d . . . . .
H4A H 1.064320 0.275759 0.179868 0.026 Uiso 1 1 calc R U . . .
C22A C 1.4574(2) 0.36513(17) -0.01757(8) 0.0254(5) Uani 1 1 d . . . . .
H22A H 1.468448 0.318362 -0.045153 0.030 Uiso 1 1 calc R U . . .
C1X C 0.6443(2) 0.15619(16) 0.12540(8) 0.0229(4) Uani 1 1 d . . . . .
C9A C 0.7605(2) 0.48760(16) 0.18116(7) 0.0186(4) Uani 1 1 d . . . . .
C16A C 1.1024(2) 0.70228(15) 0.13758(7) 0.0178(4) Uani 1 1 d . . . . .
C21A C 1.3221(2) 0.38664(16) 0.00079(8) 0.0213(4) Uani 1 1 d . . . . .
H21A H 1.240839 0.354277 -0.014358 0.026 Uiso 1 1 calc R U . . .
C1A C 1.1155(2) 0.46604(17) 0.28469(8) 0.0227(4) Uani 1 1 d . . . . .
H1A H 1.128698 0.514718 0.311438 0.027 Uiso 1 1 calc R U . . .
C17A C 1.0326(2) 0.77793(16) 0.10041(8) 0.0227(4) Uani 1 1 d . . . . .
H17A H 0.975444 0.736263 0.076726 0.034 Uiso 1 1 calc R U . . .
H17B H 1.107083 0.817732 0.082544 0.034 Uiso 1 1 calc R U . . .
H17C H 0.970190 0.828503 0.118016 0.034 Uiso 1 1 calc R U . . .
C2A C 1.0263(2) 0.49300(16) 0.24570(7) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.977562 0.559956 0.246085 0.023 Uiso 1 1 calc R U . . .
C8A C 0.6869(2) 0.41326(18) 0.21050(8) 0.0243(4) Uani 1 1 d . . . . .
H8A H 0.733897 0.349208 0.220609 0.029 Uiso 1 1 calc R U . . .
C6A C 1.1860(2) 0.36740(17) 0.28479(8) 0.0234(4) Uani 1 1 d . . . . .
H6A H 1.247501 0.348702 0.311543 0.028 Uiso 1 1 calc R U . . .
C3X C 0.3871(2) 0.21476(17) 0.13064(9) 0.0288(5) Uani 1 1 d . . . . .
H3X1 H 0.387166 0.224988 0.167065 0.035 Uiso 1 1 calc R U . . .
H3X2 H 0.317321 0.265848 0.116166 0.035 Uiso 1 1 calc R U . . .
C28A C 1.0894(2) 0.70757(16) -0.03511(8) 0.0239(4) Uani 1 1 d . . . . .
H28A H 1.143016 0.764149 -0.049758 0.029 Uiso 1 1 calc R U . . .
C5A C 1.1662(2) 0.29705(17) 0.24586(8) 0.0247(4) Uani 1 1 d . . . . .
H5A H 1.213549 0.229513 0.245950 0.030 Uiso 1 1 calc R U . . .
C7A C 0.5463(2) 0.4316(2) 0.22510(8) 0.0291(5) Uani 1 1 d . . . . .
H7A H 0.497451 0.379881 0.244717 0.035 Uiso 1 1 calc R U . . .
C5X C 0.4501(3) 0.02129(17) 0.13932(8) 0.0277(5) Uani 1 1 d . . . . .
H5X1 H 0.419947 -0.052911 0.131317 0.033 Uiso 1 1 calc R U . . .
H5X2 H 0.453453 0.028271 0.175893 0.033 Uiso 1 1 calc R U . . .
C23A C 1.5772(2) 0.41156(16) 0.00412(8) 0.0235(4) Uani 1 1 d . . . . .
H23A H 1.670244 0.397363 -0.008690 0.028 Uiso 1 1 calc R U . . .
C2X C 0.5371(2) 0.23896(17) 0.11015(9) 0.0274(5) Uani 1 1 d . . . . .
H2X1 H 0.532622 0.241993 0.073480 0.033 Uiso 1 1 calc R U . . .
H2X2 H 0.568637 0.310176 0.122261 0.033 Uiso 1 1 calc R U . . .
C11A C 0.5494(2) 0.60025(19) 0.18292(9) 0.0288(5) Uani 1 1 d . . . . .
H11A H 0.502603 0.664990 0.173717 0.035 Uiso 1 1 calc R U . . .
C30A C 0.8674(2) 0.61309(18) -0.02501(8) 0.0255(5) Uani 1 1 d . . . . .
H30A H 0.768248 0.605166 -0.032302 0.031 Uiso 1 1 calc R U . . .
C6X C 0.6004(2) 0.04128(17) 0.11802(9) 0.0274(5) Uani 1 1 d . . . . .
H6X1 H 0.670246 -0.006511 0.134669 0.033 Uiso 1 1 calc R U . . .
H6X2 H 0.600777 0.024134 0.082156 0.033 Uiso 1 1 calc R U . . .
C4X C 0.3404(2) 0.09991(17) 0.11860(8) 0.0260(5) Uani 1 1 d . . . . .
H4X H 0.339137 0.091835 0.081685 0.031 Uiso 1 1 calc R U . . .
C12A C 0.4770(2) 0.5249(2) 0.21120(8) 0.0309(5) Uani 1 1 d . . . . .
H12A H 0.380519 0.537293 0.220963 0.037 Uiso 1 1 calc R U . . .
C7X C 0.1900(3) 0.0758(2) 0.13790(11) 0.0411(6) Uani 1 1 d . . . . .
H7X1 H 0.161757 0.003266 0.127783 0.062 Uiso 1 1 calc R U . . .
H7X2 H 0.122181 0.128021 0.124132 0.062 Uiso 1 1 calc R U . . .
H7X3 H 0.189390 0.080680 0.174197 0.062 Uiso 1 1 calc R U . . .
H13A H 0.845(4) 0.316(2) 0.1394(11) 0.051(9) Uiso 1 1 d . . . . .
H19A H 1.017(3) 0.374(2) 0.0788(10) 0.033(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O14A C16A 1.418(2) . ?
O14A C14A 1.421(2) . ?
O13A C13A 1.432(2) . ?
O13A H13A 0.85(3) . ?
O19A C19A 1.427(2) . ?
O19A H19A 0.86(3) . ?
O15A C15A 1.438(2) . ?
O15A C16A 1.440(2) . ?
O1X C1X 1.227(3) . ?
C26A C27A 1.391(3) . ?
C26A C31A 1.393(3) . ?
C26A C19A 1.533(3) . ?
C3A C4A 1.391(3) . ?
C3A C2A 1.397(3) . ?
C3A C13A 1.527(3) . ?
C19A C20A 1.530(3) . ?
C19A C15A 1.550(3) . ?
C18A C16A 1.507(3) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C24A C23A 1.382(3) . ?
C24A C25A 1.398(3) . ?
C24A H24A 0.9500 . ?
C31A C30A 1.392(3) . ?
C31A H31A 0.9500 . ?
C15A C14A 1.555(3) . ?
C15A H15A 1.0000 . ?
C13A C9A 1.536(3) . ?
C13A C14A 1.543(3) . ?
C25A C20A 1.389(3) . ?
C25A H25A 0.9500 . ?
C10A C9A 1.392(3) . ?
C10A C11A 1.396(3) . ?
C10A H10A 0.9500 . ?
C14A H14A 1.0000 . ?
C27A C28A 1.390(3) . ?
C27A H27A 0.9500 . ?
C29A C30A 1.381(3) . ?
C29A C28A 1.390(3) . ?
C29A H29A 0.9500 . ?
C20A C21A 1.396(3) . ?
C4A C5A 1.389(3) . ?
C4A H4A 0.9500 . ?
C22A C21A 1.382(3) . ?
C22A C23A 1.387(3) . ?
C22A H22A 0.9500 . ?
C1X C2X 1.494(3) . ?
C1X C6X 1.502(3) . ?
C9A C8A 1.397(3) . ?
C16A C17A 1.522(3) . ?
C21A H21A 0.9500 . ?
C1A C2A 1.381(3) . ?
C1A C6A 1.394(3) . ?
C1A H1A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C2A H2A 0.9500 . ?
C8A C7A 1.388(3) . ?
C8A H8A 0.9500 . ?
C6A C5A 1.379(3) . ?
C6A H6A 0.9500 . ?
C3X C4X 1.530(3) . ?
C3X C2X 1.533(3) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C28A H28A 0.9500 . ?
C5A H5A 0.9500 . ?
C7A C12A 1.381(3) . ?
C7A H7A 0.9500 . ?
C5X C4X 1.522(3) . ?
C5X C6X 1.534(3) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C23A H23A 0.9500 . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C11A C12A 1.385(3) . ?
C11A H11A 0.9500 . ?
C30A H30A 0.9500 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C4X C7X 1.526(3) . ?
C4X H4X 1.0000 . ?
C12A H12A 0.9500 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 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
C16A O14A C14A 107.72(14) . . ?
C13A O13A H13A 114(2) . . ?
C19A O19A H19A 107.6(17) . . ?
C15A O15A C16A 110.31(14) . . ?
C27A C26A C31A 118.60(18) . . ?
C27A C26A C19A 121.57(17) . . ?
C31A C26A C19A 119.81(18) . . ?
C4A C3A C2A 118.43(18) . . ?
C4A C3A C13A 121.58(18) . . ?
C2A C3A C13A 119.99(17) . . ?
O19A C19A C20A 104.44(14) . . ?
O19A C19A C26A 110.23(15) . . ?
C20A C19A C26A 108.94(15) . . ?
O19A C19A C15A 108.81(15) . . ?
C20A C19A C15A 113.67(15) . . ?
C26A C19A C15A 110.57(15) . . ?
C16A C18A H18A 109.5 . . ?
C16A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C16A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C23A C24A C25A 120.4(2) . . ?
C23A C24A H24A 119.8 . . ?
C25A C24A H24A 119.8 . . ?
C30A C31A C26A 120.8(2) . . ?
C30A C31A H31A 119.6 . . ?
C26A C31A H31A 119.6 . . ?
O15A C15A C19A 110.12(15) . . ?
O15A C15A C14A 102.64(14) . . ?
C19A C15A C14A 116.93(15) . . ?
O15A C15A H15A 108.9 . . ?
C19A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
O13A C13A C3A 111.55(16) . . ?
O13A C13A C9A 107.58(15) . . ?
C3A C13A C9A 110.88(16) . . ?
O13A C13A C14A 102.30(14) . . ?
C3A C13A C14A 111.43(15) . . ?
C9A C13A C14A 112.75(16) . . ?
C20A C25A C24A 120.49(18) . . ?
C20A C25A H25A 119.8 . . ?
C24A C25A H25A 119.8 . . ?
C9A C10A C11A 120.3(2) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
O14A C14A C13A 107.68(15) . . ?
O14A C14A C15A 102.81(14) . . ?
C13A C14A C15A 118.55(16) . . ?
O14A C14A H14A 109.1 . . ?
C13A C14A H14A 109.1 . . ?
C15A C14A H14A 109.1 . . ?
C28A C27A C26A 120.72(19) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C30A C29A C28A 119.7(2) . . ?
C30A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
C25A C20A C21A 118.41(18) . . ?
C25A C20A C19A 124.74(17) . . ?
C21A C20A C19A 116.83(17) . . ?
C5A C4A C3A 120.79(19) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C21A C22A C23A 120.25(19) . . ?
C21A C22A H22A 119.9 . . ?
C23A C22A H22A 119.9 . . ?
O1X C1X C2X 122.58(19) . . ?
O1X C1X C6X 121.4(2) . . ?
C2X C1X C6X 116.04(19) . . ?
C10A C9A C8A 118.43(19) . . ?
C10A C9A C13A 124.12(18) . . ?
C8A C9A C13A 117.29(18) . . ?
O14A C16A O15A 105.07(14) . . ?
O14A C16A C18A 108.16(16) . . ?
O15A C16A C18A 109.20(16) . . ?
O14A C16A C17A 110.39(16) . . ?
O15A C16A C17A 110.22(16) . . ?
C18A C16A C17A 113.44(16) . . ?
C22A C21A C20A 121.07(19) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C2A C1A C6A 120.0(2) . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C16A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C16A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C1A C2A C3A 120.89(19) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C7A C8A C9A 121.0(2) . . ?
C7A C8A H8A 119.5 . . ?
C9A C8A H8A 119.5 . . ?
C5A C6A C1A 119.70(19) . . ?
C5A C6A H6A 120.2 . . ?
C1A C6A H6A 120.2 . . ?
C4X C3X C2X 111.52(18) . . ?
C4X C3X H3X1 109.3 . . ?
C2X C3X H3X1 109.3 . . ?
C4X C3X H3X2 109.3 . . ?
C2X C3X H3X2 109.3 . . ?
H3X1 C3X H3X2 108.0 . . ?
C27A C28A C29A 120.1(2) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C6A C5A C4A 120.19(19) . . ?
C6A C5A H5A 119.9 . . ?
C4A C5A H5A 119.9 . . ?
C12A C7A C8A 120.2(2) . . ?
C12A C7A H7A 119.9 . . ?
C8A C7A H7A 119.9 . . ?
C4X C5X C6X 111.83(18) . . ?
C4X C5X H5X1 109.2 . . ?
C6X C5X H5X1 109.2 . . ?
C4X C5X H5X2 109.2 . . ?
C6X C5X H5X2 109.2 . . ?
H5X1 C5X H5X2 107.9 . . ?
C24A C23A C22A 119.42(19) . . ?
C24A C23A H23A 120.3 . . ?
C22A C23A H23A 120.3 . . ?
C1X C2X C3X 112.06(18) . . ?
C1X C2X H2X1 109.2 . . ?
C3X C2X H2X1 109.2 . . ?
C1X C2X H2X2 109.2 . . ?
C3X C2X H2X2 109.2 . . ?
H2X1 C2X H2X2 107.9 . . ?
C12A C11A C10A 120.6(2) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C29A C30A C31A 120.1(2) . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C1X C6X C5X 110.74(19) . . ?
C1X C6X H6X1 109.5 . . ?
C5X C6X H6X1 109.5 . . ?
C1X C6X H6X2 109.5 . . ?
C5X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 108.1 . . ?
C5X C4X C7X 111.5(2) . . ?
C5X C4X C3X 109.44(18) . . ?
C7X C4X C3X 111.89(19) . . ?
C5X C4X H4X 108.0 . . ?
C7X C4X H4X 108.0 . . ?
C3X C4X H4X 108.0 . . ?
C7A C12A C11A 119.4(2) . . ?
C7A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C4X C7X H7X1 109.5 . . ?
C4X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C4X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 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
C27A C26A C19A O19A -151.64(17) . . . . ?
C31A C26A C19A O19A 29.9(2) . . . . ?
C27A C26A C19A C20A -37.6(2) . . . . ?
C31A C26A C19A C20A 143.90(18) . . . . ?
C27A C26A C19A C15A 88.0(2) . . . . ?
C31A C26A C19A C15A -90.5(2) . . . . ?
C27A C26A C31A C30A -2.1(3) . . . . ?
C19A C26A C31A C30A 176.44(17) . . . . ?
C16A O15A C15A C19A 132.93(16) . . . . ?
C16A O15A C15A C14A 7.73(19) . . . . ?
O19A C19A C15A O15A -177.62(14) . . . . ?
C20A C19A C15A O15A 66.47(19) . . . . ?
C26A C19A C15A O15A -56.42(19) . . . . ?
O19A C19A C15A C14A -61.0(2) . . . . ?
C20A C19A C15A C14A -176.96(15) . . . . ?
C26A C19A C15A C14A 60.2(2) . . . . ?
C4A C3A C13A O13A 5.9(2) . . . . ?
C2A C3A C13A O13A -174.00(16) . . . . ?
C4A C3A C13A C9A 125.83(19) . . . . ?
C2A C3A C13A C9A -54.1(2) . . . . ?
C4A C3A C13A C14A -107.7(2) . . . . ?
C2A C3A C13A C14A 72.4(2) . . . . ?
C23A C24A C25A C20A -0.1(3) . . . . ?
C16A O14A C14A C13A 160.53(15) . . . . ?
C16A O14A C14A C15A 34.59(18) . . . . ?
O13A C13A C14A O14A 177.15(14) . . . . ?
C3A C13A C14A O14A -63.55(19) . . . . ?
C9A C13A C14A O14A 61.89(19) . . . . ?
O13A C13A C14A C15A -66.84(19) . . . . ?
C3A C13A C14A C15A 52.5(2) . . . . ?
C9A C13A C14A C15A 177.90(15) . . . . ?
O15A C15A C14A O14A -25.23(18) . . . . ?
C19A C15A C14A O14A -145.84(15) . . . . ?
O15A C15A C14A C13A -143.81(16) . . . . ?
C19A C15A C14A C13A 95.6(2) . . . . ?
C31A C26A C27A C28A 1.2(3) . . . . ?
C19A C26A C27A C28A -177.27(18) . . . . ?
C24A C25A C20A C21A 0.8(3) . . . . ?
C24A C25A C20A C19A -177.13(18) . . . . ?
O19A C19A C20A C25A -138.29(19) . . . . ?
C26A C19A C20A C25A 103.9(2) . . . . ?
C15A C19A C20A C25A -19.8(3) . . . . ?
O19A C19A C20A C21A 43.8(2) . . . . ?
C26A C19A C20A C21A -74.0(2) . . . . ?
C15A C19A C20A C21A 162.23(17) . . . . ?
C2A C3A C4A C5A -0.8(3) . . . . ?
C13A C3A C4A C5A 179.24(18) . . . . ?
C11A C10A C9A C8A -1.0(3) . . . . ?
C11A C10A C9A C13A 174.23(19) . . . . ?
O13A C13A C9A C10A -107.8(2) . . . . ?
C3A C13A C9A C10A 130.0(2) . . . . ?
C14A C13A C9A C10A 4.3(3) . . . . ?
O13A C13A C9A C8A 67.5(2) . . . . ?
C3A C13A C9A C8A -54.7(2) . . . . ?
C14A C13A C9A C8A 179.59(17) . . . . ?
C14A O14A C16A O15A -30.34(19) . . . . ?
C14A O14A C16A C18A -146.87(15) . . . . ?
C14A O14A C16A C17A 88.48(17) . . . . ?
C15A O15A C16A O14A 12.79(19) . . . . ?
C15A O15A C16A C18A 128.61(16) . . . . ?
C15A O15A C16A C17A -106.14(17) . . . . ?
C23A C22A C21A C20A 0.1(3) . . . . ?
C25A C20A C21A C22A -0.8(3) . . . . ?
C19A C20A C21A C22A 177.28(19) . . . . ?
C6A C1A C2A C3A -0.8(3) . . . . ?
C4A C3A C2A C1A 1.3(3) . . . . ?
C13A C3A C2A C1A -178.80(18) . . . . ?
C10A C9A C8A C7A 1.5(3) . . . . ?
C13A C9A C8A C7A -174.09(19) . . . . ?
C2A C1A C6A C5A -0.1(3) . . . . ?
C26A C27A C28A C29A -0.1(3) . . . . ?
C30A C29A C28A C27A -0.2(3) . . . . ?
C1A C6A C5A C4A 0.5(3) . . . . ?
C3A C4A C5A C6A -0.1(3) . . . . ?
C9A C8A C7A C12A -0.7(3) . . . . ?
C25A C24A C23A C22A -0.6(3) . . . . ?
C21A C22A C23A C24A 0.6(3) . . . . ?
O1X C1X C2X C3X -131.4(2) . . . . ?
C6X C1X C2X C3X 48.4(3) . . . . ?
C4X C3X C2X C1X -51.7(3) . . . . ?
C9A C10A C11A C12A -0.2(3) . . . . ?
C28A C29A C30A C31A -0.6(3) . . . . ?
C26A C31A C30A C29A 1.8(3) . . . . ?
O1X C1X C6X C5X 130.8(2) . . . . ?
C2X C1X C6X C5X -49.0(3) . . . . ?
C4X C5X C6X C1X 53.8(2) . . . . ?
C6X C5X C4X C7X 177.06(19) . . . . ?
C6X C5X C4X C3X -58.6(2) . . . . ?
C2X C3X C4X C5X 57.1(2) . . . . ?
C2X C3X C4X C7X -178.8(2) . . . . ?
C8A C7A C12A C11A -0.5(3) . . . . ?
C10A C11A C12A C7A 0.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O19A H19A O13A 0.86(3) 1.76(3) 2.620(2) 178(3) . yes
O13A H13A O1X 0.85(3) 1.87(3) 2.692(2) 160(3) . yes

_refine_diff_density_max         0.190
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_V
_database_code_depnum_ccdc_archive 'CCDC 2479986'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 O5'
_chemical_formula_weight         604.75

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.6545(7)
_cell_length_b                   11.2256(7)
_cell_length_c                   29.717(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3220.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      28.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.952
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            79659
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.939
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7997
_reflns_number_gt                7465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+1.1112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7997
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O13A O 0.57730(15) 0.36462(12) 0.93562(4) 0.0154(3) Uani 1 1 d . . . . .
O14A O 0.68850(14) 0.65649(12) 0.89457(5) 0.0177(3) Uani 1 1 d . . . . .
O15A O 0.50140(15) 0.66275(12) 0.84801(4) 0.0175(3) Uani 1 1 d . . . . .
O21A O 0.34838(15) 0.38301(12) 0.88447(5) 0.0186(3) Uani 1 1 d . . . . .
O1X O 0.78329(17) 0.20298(14) 0.91315(6) 0.0295(4) Uani 1 1 d . . . . .
C1A C 0.9353(2) 0.36785(19) 1.01374(7) 0.0224(4) Uani 1 1 d . . . . .
H1A H 0.944165 0.327498 1.041691 0.027 Uiso 1 1 calc R U . . .
C2A C 0.8050(2) 0.39862(18) 0.99786(7) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.725167 0.378398 1.014923 0.023 Uiso 1 1 calc R U . . .
C3A C 0.7898(2) 0.45917(17) 0.95694(6) 0.0150(3) Uani 1 1 d . . . . .
C4A C 0.9075(2) 0.48960(17) 0.93274(7) 0.0181(4) Uani 1 1 d . . . . .
H4A H 0.898990 0.532566 0.905334 0.022 Uiso 1 1 calc R U . . .
C5A C 1.0387(2) 0.45713(19) 0.94861(7) 0.0220(4) Uani 1 1 d . . . . .
H5A H 1.118759 0.477254 0.931631 0.026 Uiso 1 1 calc R U . . .
C6A C 1.0530(2) 0.39583(19) 0.98890(7) 0.0233(4) Uani 1 1 d . . . . .
H6A H 1.142165 0.373237 0.999397 0.028 Uiso 1 1 calc R U . . .
C7A C 0.5532(2) 0.71395(19) 1.02939(7) 0.0224(4) Uani 1 1 d . . . . .
H7A H 0.596668 0.780900 1.042910 0.027 Uiso 1 1 calc R U . . .
C8A C 0.6236(2) 0.64750(18) 0.99728(6) 0.0197(4) Uani 1 1 d . . . . .
H8A H 0.715357 0.669165 0.989151 0.024 Uiso 1 1 calc R U . . .
C9A C 0.5613(2) 0.54942(16) 0.97683(6) 0.0151(4) Uani 1 1 d . . . . .
C10A C 0.4269(2) 0.51834(18) 0.98948(7) 0.0200(4) Uani 1 1 d . . . . .
H10A H 0.382863 0.451724 0.975903 0.024 Uiso 1 1 calc R U . . .
C11A C 0.3572(2) 0.5845(2) 1.02186(7) 0.0262(5) Uani 1 1 d . . . . .
H11A H 0.265990 0.562243 1.030446 0.031 Uiso 1 1 calc R U . . .
C12A C 0.4190(2) 0.6826(2) 1.04180(7) 0.0243(4) Uani 1 1 d . . . . .
H12A H 0.370404 0.728015 1.063679 0.029 Uiso 1 1 calc R U . . .
C13A C 0.64108(19) 0.48017(16) 0.94106(6) 0.0135(3) Uani 1 1 d . . . . .
C14A C 0.62936(19) 0.53975(16) 0.89414(6) 0.0148(3) Uani 1 1 d . . . . .
H14A H 0.679095 0.489735 0.871463 0.018 Uiso 1 1 calc R U . . .
C15A C 0.4806(2) 0.56378(16) 0.87748(6) 0.0147(3) Uani 1 1 d . . . . .
H15A H 0.423163 0.590543 0.903593 0.018 Uiso 1 1 calc R U . . .
C16A C 0.6036(2) 0.73571(17) 0.86819(6) 0.0167(4) Uani 1 1 d . . . . .
C17A C 0.5441(2) 0.83597(18) 0.89777(7) 0.0218(4) Uani 1 1 d . . . . .
H17A H 0.442343 0.828068 0.900584 0.026 Uiso 1 1 calc R U . . .
H17B H 0.585581 0.833797 0.928229 0.026 Uiso 1 1 calc R U . . .
C18A C 0.5821(3) 0.9523(2) 0.87354(10) 0.0354(5) Uani 1 1 d . . . . .
H18A H 0.508615 0.975937 0.852099 0.042 Uiso 1 1 calc R U . . .
H18B H 0.596900 1.017736 0.895345 0.042 Uiso 1 1 calc R U . . .
C19A C 0.7156(3) 0.9220(2) 0.84894(10) 0.0362(6) Uani 1 1 d . . . . .
H19A H 0.733263 0.978637 0.824040 0.043 Uiso 1 1 calc R U . . .
H19B H 0.795809 0.922571 0.869711 0.043 Uiso 1 1 calc R U . . .
C20A C 0.6876(2) 0.79786(19) 0.83124(7) 0.0233(4) Uani 1 1 d . . . . .
H20A H 0.775500 0.754974 0.825616 0.028 Uiso 1 1 calc R U . . .
H20B H 0.634148 0.801338 0.802839 0.028 Uiso 1 1 calc R U . . .
C21A C 0.4004(2) 0.46500(16) 0.85177(6) 0.0156(4) Uani 1 1 d . . . . .
C22A C 0.4909(2) 0.40172(18) 0.81683(6) 0.0170(4) Uani 1 1 d . . . . .
C23A C 0.5042(2) 0.27795(19) 0.81740(7) 0.0234(4) Uani 1 1 d . . . . .
H23A H 0.459677 0.233145 0.840346 0.028 Uiso 1 1 calc R U . . .
C24A C 0.5820(3) 0.2192(2) 0.78463(8) 0.0294(5) Uani 1 1 d . . . . .
H24A H 0.589692 0.134885 0.785379 0.035 Uiso 1 1 calc R U . . .
C25A C 0.6480(3) 0.2829(2) 0.75110(8) 0.0309(5) Uani 1 1 d . . . . .
H25A H 0.700566 0.242885 0.728692 0.037 Uiso 1 1 calc R U . . .
C26A C 0.6364(3) 0.4060(2) 0.75064(7) 0.0305(5) Uani 1 1 d . . . . .
H26A H 0.682542 0.450591 0.727960 0.037 Uiso 1 1 calc R U . . .
C27A C 0.5581(2) 0.46516(19) 0.78300(7) 0.0234(4) Uani 1 1 d . . . . .
H27A H 0.550386 0.549490 0.781994 0.028 Uiso 1 1 calc R U . . .
C28A C 0.2683(2) 0.51668(18) 0.83016(6) 0.0172(4) Uani 1 1 d . . . . .
C29A C 0.2131(2) 0.46546(19) 0.79142(7) 0.0236(4) Uani 1 1 d . . . . .
H29A H 0.263220 0.404749 0.776217 0.028 Uiso 1 1 calc R U . . .
C30A C 0.0851(3) 0.5023(2) 0.77471(8) 0.0287(5) Uani 1 1 d . . . . .
H30A H 0.048414 0.466031 0.748408 0.034 Uiso 1 1 calc R U . . .
C31A C 0.0110(2) 0.5915(2) 0.79620(8) 0.0284(5) Uani 1 1 d . . . . .
H31A H -0.076369 0.616219 0.784880 0.034 Uiso 1 1 calc R U . . .
C32A C 0.0661(2) 0.6442(2) 0.83444(7) 0.0252(4) Uani 1 1 d . . . . .
H32A H 0.016614 0.706022 0.849171 0.030 Uiso 1 1 calc R U . . .
C33A C 0.1931(2) 0.60712(19) 0.85133(7) 0.0210(4) Uani 1 1 d . . . . .
H33A H 0.229282 0.643726 0.877645 0.025 Uiso 1 1 calc R U . . .
C1X C 0.8905(2) 0.2115(2) 0.89123(8) 0.0265(5) Uani 1 1 d . . . . .
C2X C 1.0203(3) 0.1460(2) 0.90457(8) 0.0305(5) Uani 1 1 d . . . . .
H2X1 H 0.999399 0.092535 0.930175 0.037 Uiso 1 1 calc R U . . .
H2X2 H 1.090692 0.204280 0.914677 0.037 Uiso 1 1 calc R U . . .
C3X C 1.0796(2) 0.0724(2) 0.86569(7) 0.0277(5) Uani 1 1 d . . . . .
H3X H 1.011105 0.008916 0.857784 0.033 Uiso 1 1 calc R U . . .
C4X C 1.0988(2) 0.1530(2) 0.82466(7) 0.0270(5) Uani 1 1 d . . . . .
H4X1 H 1.167574 0.215626 0.831791 0.032 Uiso 1 1 calc R U . . .
H4X2 H 1.135373 0.105274 0.799272 0.032 Uiso 1 1 calc R U . . .
C5X C 0.9636(3) 0.2108(2) 0.81077(8) 0.0289(5) Uani 1 1 d . . . . .
H5X1 H 0.896230 0.148345 0.802222 0.035 Uiso 1 1 calc R U . . .
H5X2 H 0.979635 0.262080 0.784157 0.035 Uiso 1 1 calc R U . . .
C6X C 0.9037(3) 0.2859(2) 0.84902(8) 0.0303(5) Uani 1 1 d . . . . .
H6X1 H 0.964974 0.354899 0.854896 0.036 Uiso 1 1 calc R U . . .
H6X2 H 0.811475 0.316675 0.840206 0.036 Uiso 1 1 calc R U . . .
C7X C 1.2137(3) 0.0125(3) 0.88024(8) 0.0347(6) Uani 1 1 d . . . . .
H7X1 H 1.245698 -0.040991 0.856339 0.052 Uiso 1 1 calc R U . . .
H7X2 H 1.197363 -0.033464 0.907772 0.052 Uiso 1 1 calc R U . . .
H7X3 H 1.284282 0.073328 0.885971 0.052 Uiso 1 1 calc R U . . .
H13A H 0.636(3) 0.322(2) 0.9270(9) 0.025(7) Uiso 1 1 d . . . . .
H21A H 0.418(3) 0.370(3) 0.9006(11) 0.040(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C13A 1.445(2) . ?
O13A H13A 0.78(3) . ?
O14A C14A 1.430(2) . ?
O14A C16A 1.441(2) . ?
O15A C16A 1.416(2) . ?
O15A C15A 1.429(2) . ?
O21A C21A 1.430(2) . ?
O21A H21A 0.84(3) . ?
O1X C1X 1.226(3) . ?
C1A C2A 1.387(3) . ?
C1A C6A 1.391(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.401(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.387(3) . ?
C3A C13A 1.530(3) . ?
C4A C5A 1.400(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.389(3) . ?
C7A C12A 1.392(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.394(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.395(3) . ?
C9A C13A 1.526(2) . ?
C10A C11A 1.390(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.386(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.551(2) . ?
C14A C15A 1.543(3) . ?
C14A H14A 1.0000 . ?
C15A C21A 1.553(3) . ?
C15A H15A 1.0000 . ?
C16A C20A 1.533(3) . ?
C16A C17A 1.539(3) . ?
C17A C18A 1.536(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.520(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.514(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.531(3) . ?
C21A C28A 1.541(3) . ?
C22A C27A 1.392(3) . ?
C22A C23A 1.395(3) . ?
C23A C24A 1.396(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.382(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.392(3) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.393(3) . ?
C28A C33A 1.398(3) . ?
C29A C30A 1.395(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.386(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.387(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.388(3) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C1X C2X 1.506(3) . ?
C1X C6X 1.513(3) . ?
C2X C3X 1.532(3) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C7X 1.521(3) . ?
C3X C4X 1.529(3) . ?
C3X H3X 1.0000 . ?
C4X C5X 1.515(3) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.529(3) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 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
C13A O13A H13A 106(2) . . ?
C14A O14A C16A 109.50(14) . . ?
C16A O15A C15A 106.74(13) . . ?
C21A O21A H21A 103(2) . . ?
C2A C1A C6A 120.27(19) . . ?
C2A C1A H1A 119.9 . . ?
C6A C1A H1A 119.9 . . ?
C1A C2A C3A 120.73(19) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 118.94(18) . . ?
C4A C3A C13A 124.81(17) . . ?
C2A C3A C13A 116.14(17) . . ?
C3A C4A C5A 120.16(18) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C6A C5A C4A 120.63(19) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C1A 119.25(19) . . ?
C5A C6A H6A 120.4 . . ?
C1A C6A H6A 120.4 . . ?
C8A C7A C12A 120.1(2) . . ?
C8A C7A H7A 119.9 . . ?
C12A C7A H7A 119.9 . . ?
C7A C8A C9A 120.83(19) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C10A 118.78(18) . . ?
C8A C9A C13A 119.22(17) . . ?
C10A C9A C13A 121.99(17) . . ?
C11A C10A C9A 120.2(2) . . ?
C11A C10A H10A 119.9 . . ?
C9A C10A H10A 119.9 . . ?
C12A C11A C10A 120.8(2) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C11A C12A C7A 119.24(19) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
O13A C13A C9A 108.68(15) . . ?
O13A C13A C3A 107.23(14) . . ?
C9A C13A C3A 109.74(15) . . ?
O13A C13A C14A 104.79(14) . . ?
C9A C13A C14A 111.71(15) . . ?
C3A C13A C14A 114.35(15) . . ?
O14A C14A C15A 102.38(14) . . ?
O14A C14A C13A 110.99(15) . . ?
C15A C14A C13A 115.59(15) . . ?
O14A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
O15A C15A C14A 101.65(14) . . ?
O15A C15A C21A 108.88(14) . . ?
C14A C15A C21A 119.80(15) . . ?
O15A C15A H15A 108.7 . . ?
C14A C15A H15A 108.7 . . ?
C21A C15A H15A 108.7 . . ?
O15A C16A O14A 105.65(14) . . ?
O15A C16A C20A 109.18(16) . . ?
O14A C16A C20A 111.70(16) . . ?
O15A C16A C17A 113.87(16) . . ?
O14A C16A C17A 110.66(15) . . ?
C20A C16A C17A 105.88(16) . . ?
C18A C17A C16A 105.35(17) . . ?
C18A C17A H17A 110.7 . . ?
C16A C17A H17A 110.7 . . ?
C18A C17A H17B 110.7 . . ?
C16A C17A H17B 110.7 . . ?
H17A C17A H17B 108.8 . . ?
C19A C18A C17A 103.79(18) . . ?
C19A C18A H18A 111.0 . . ?
C17A C18A H18A 111.0 . . ?
C19A C18A H18B 111.0 . . ?
C17A C18A H18B 111.0 . . ?
H18A C18A H18B 109.0 . . ?
C20A C19A C18A 102.77(19) . . ?
C20A C19A H19A 111.2 . . ?
C18A C19A H19A 111.2 . . ?
C20A C19A H19B 111.2 . . ?
C18A C19A H19B 111.2 . . ?
H19A C19A H19B 109.1 . . ?
C19A C20A C16A 105.35(19) . . ?
C19A C20A H20A 110.7 . . ?
C16A C20A H20A 110.7 . . ?
C19A C20A H20B 110.7 . . ?
C16A C20A H20B 110.7 . . ?
H20A C20A H20B 108.8 . . ?
O21A C21A C22A 111.27(15) . . ?
O21A C21A C28A 103.57(15) . . ?
C22A C21A C28A 111.36(15) . . ?
O21A C21A C15A 107.48(14) . . ?
C22A C21A C15A 112.35(16) . . ?
C28A C21A C15A 110.40(15) . . ?
C27A C22A C23A 118.38(19) . . ?
C27A C22A C21A 121.19(17) . . ?
C23A C22A C21A 120.40(18) . . ?
C22A C23A C24A 120.7(2) . . ?
C22A C23A H23A 119.6 . . ?
C24A C23A H23A 119.6 . . ?
C25A C24A C23A 120.5(2) . . ?
C25A C24A H24A 119.8 . . ?
C23A C24A H24A 119.8 . . ?
C24A C25A C26A 119.0(2) . . ?
C24A C25A H25A 120.5 . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A C27A 120.8(2) . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A C22A 120.5(2) . . ?
C26A C27A H27A 119.7 . . ?
C22A C27A H27A 119.7 . . ?
C29A C28A C33A 118.21(19) . . ?
C29A C28A C21A 120.38(18) . . ?
C33A C28A C21A 121.06(17) . . ?
C28A C29A C30A 120.7(2) . . ?
C28A C29A H29A 119.6 . . ?
C30A C29A H29A 119.6 . . ?
C31A C30A C29A 120.5(2) . . ?
C31A C30A H30A 119.8 . . ?
C29A C30A H30A 119.8 . . ?
C30A C31A C32A 119.2(2) . . ?
C30A C31A H31A 120.4 . . ?
C32A C31A H31A 120.4 . . ?
C31A C32A C33A 120.5(2) . . ?
C31A C32A H32A 119.8 . . ?
C33A C32A H32A 119.8 . . ?
C32A C33A C28A 120.9(2) . . ?
C32A C33A H33A 119.5 . . ?
C28A C33A H33A 119.5 . . ?
O1X C1X C2X 121.6(2) . . ?
O1X C1X C6X 123.7(2) . . ?
C2X C1X C6X 114.7(2) . . ?
C1X C2X C3X 112.08(19) . . ?
C1X C2X H2X1 109.2 . . ?
C3X C2X H2X1 109.2 . . ?
C1X C2X H2X2 109.2 . . ?
C3X C2X H2X2 109.2 . . ?
H2X1 C2X H2X2 107.9 . . ?
C7X C3X C4X 112.6(2) . . ?
C7X C3X C2X 110.01(19) . . ?
C4X C3X C2X 109.13(19) . . ?
C7X C3X H3X 108.3 . . ?
C4X C3X H3X 108.3 . . ?
C2X C3X H3X 108.3 . . ?
C5X C4X C3X 111.47(19) . . ?
C5X C4X H4X1 109.3 . . ?
C3X C4X H4X1 109.3 . . ?
C5X C4X H4X2 109.3 . . ?
C3X C4X H4X2 109.3 . . ?
H4X1 C4X H4X2 108.0 . . ?
C4X C5X C6X 111.10(19) . . ?
C4X C5X H5X1 109.4 . . ?
C6X C5X H5X1 109.4 . . ?
C4X C5X H5X2 109.4 . . ?
C6X C5X H5X2 109.4 . . ?
H5X1 C5X H5X2 108.0 . . ?
C1X C6X C5X 110.11(19) . . ?
C1X C6X H6X1 109.6 . . ?
C5X C6X H6X1 109.6 . . ?
C1X C6X H6X2 109.6 . . ?
C5X C6X H6X2 109.6 . . ?
H6X1 C6X H6X2 108.2 . . ?
C3X C7X H7X1 109.5 . . ?
C3X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C3X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 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
C6A C1A C2A C3A -0.6(3) . . . . ?
C1A C2A C3A C4A -0.9(3) . . . . ?
C1A C2A C3A C13A 175.56(19) . . . . ?
C2A C3A C4A C5A 1.7(3) . . . . ?
C13A C3A C4A C5A -174.47(19) . . . . ?
C3A C4A C5A C6A -0.9(3) . . . . ?
C4A C5A C6A C1A -0.7(3) . . . . ?
C2A C1A C6A C5A 1.4(3) . . . . ?
C12A C7A C8A C9A 0.4(3) . . . . ?
C7A C8A C9A C10A -0.5(3) . . . . ?
C7A C8A C9A C13A 178.83(17) . . . . ?
C8A C9A C10A C11A 0.0(3) . . . . ?
C13A C9A C10A C11A -179.30(19) . . . . ?
C9A C10A C11A C12A 0.6(3) . . . . ?
C10A C11A C12A C7A -0.7(3) . . . . ?
C8A C7A C12A C11A 0.2(3) . . . . ?
C8A C9A C13A O13A 161.80(16) . . . . ?
C10A C9A C13A O13A -18.9(2) . . . . ?
C8A C9A C13A C3A 44.8(2) . . . . ?
C10A C9A C13A C3A -135.83(18) . . . . ?
C8A C9A C13A C14A -83.1(2) . . . . ?
C10A C9A C13A C14A 96.3(2) . . . . ?
C4A C3A C13A O13A 115.93(19) . . . . ?
C2A C3A C13A O13A -60.3(2) . . . . ?
C4A C3A C13A C9A -126.20(19) . . . . ?
C2A C3A C13A C9A 57.5(2) . . . . ?
C4A C3A C13A C14A 0.2(3) . . . . ?
C2A C3A C13A C14A -176.05(16) . . . . ?
C16A O14A C14A C15A -16.40(18) . . . . ?
C16A O14A C14A C13A -140.30(15) . . . . ?
O13A C13A C14A O14A 179.73(14) . . . . ?
C9A C13A C14A O14A 62.23(19) . . . . ?
C3A C13A C14A O14A -63.2(2) . . . . ?
O13A C13A C14A C15A 63.73(19) . . . . ?
C9A C13A C14A C15A -53.8(2) . . . . ?
C3A C13A C14A C15A -179.15(15) . . . . ?
C16A O15A C15A C14A -37.73(17) . . . . ?
C16A O15A C15A C21A -165.08(15) . . . . ?
O14A C14A C15A O15A 32.51(16) . . . . ?
C13A C14A C15A O15A 153.29(14) . . . . ?
O14A C14A C15A C21A 152.42(16) . . . . ?
C13A C14A C15A C21A -86.8(2) . . . . ?
C15A O15A C16A O14A 28.41(19) . . . . ?
C15A O15A C16A C20A 148.67(16) . . . . ?
C15A O15A C16A C17A -93.24(18) . . . . ?
C14A O14A C16A O15A -6.11(19) . . . . ?
C14A O14A C16A C20A -124.71(17) . . . . ?
C14A O14A C16A C17A 117.59(17) . . . . ?
O15A C16A C17A C18A -113.58(19) . . . . ?
O14A C16A C17A C18A 127.59(18) . . . . ?
C20A C16A C17A C18A 6.4(2) . . . . ?
C16A C17A C18A C19A -29.2(2) . . . . ?
C17A C18A C19A C20A 41.0(2) . . . . ?
C18A C19A C20A C16A -37.1(2) . . . . ?
O15A C16A C20A C19A 141.96(18) . . . . ?
O14A C16A C20A C19A -101.6(2) . . . . ?
C17A C16A C20A C19A 19.0(2) . . . . ?
O15A C15A C21A O21A -164.41(14) . . . . ?
C14A C15A C21A O21A 79.37(19) . . . . ?
O15A C15A C21A C22A 72.86(19) . . . . ?
C14A C15A C21A C22A -43.4(2) . . . . ?
O15A C15A C21A C28A -52.11(19) . . . . ?
C14A C15A C21A C28A -168.32(15) . . . . ?
O21A C21A C22A C27A -176.87(17) . . . . ?
C28A C21A C22A C27A 68.1(2) . . . . ?
C15A C21A C22A C27A -56.3(2) . . . . ?
O21A C21A C22A C23A 5.3(3) . . . . ?
C28A C21A C22A C23A -109.7(2) . . . . ?
C15A C21A C22A C23A 125.8(2) . . . . ?
C27A C22A C23A C24A -0.5(3) . . . . ?
C21A C22A C23A C24A 177.47(19) . . . . ?
C22A C23A C24A C25A 0.3(3) . . . . ?
C23A C24A C25A C26A 0.4(4) . . . . ?
C24A C25A C26A C27A -0.9(4) . . . . ?
C25A C26A C27A C22A 0.7(4) . . . . ?
C23A C22A C27A C26A 0.0(3) . . . . ?
C21A C22A C27A C26A -177.95(19) . . . . ?
O21A C21A C28A C29A -92.9(2) . . . . ?
C22A C21A C28A C29A 26.7(3) . . . . ?
C15A C21A C28A C29A 152.28(18) . . . . ?
O21A C21A C28A C33A 80.2(2) . . . . ?
C22A C21A C28A C33A -160.17(18) . . . . ?
C15A C21A C28A C33A -34.6(2) . . . . ?
C33A C28A C29A C30A -1.0(3) . . . . ?
C21A C28A C29A C30A 172.28(19) . . . . ?
C28A C29A C30A C31A 0.6(4) . . . . ?
C29A C30A C31A C32A 0.3(4) . . . . ?
C30A C31A C32A C33A -0.8(3) . . . . ?
C31A C32A C33A C28A 0.3(3) . . . . ?
C29A C28A C33A C32A 0.6(3) . . . . ?
C21A C28A C33A C32A -172.67(19) . . . . ?
O1X C1X C2X C3X 127.2(2) . . . . ?
C6X C1X C2X C3X -52.2(3) . . . . ?
C1X C2X C3X C7X 177.5(2) . . . . ?
C1X C2X C3X C4X 53.5(3) . . . . ?
C7X C3X C4X C5X 179.7(2) . . . . ?
C2X C3X C4X C5X -57.9(3) . . . . ?
C3X C4X C5X C6X 59.2(3) . . . . ?
O1X C1X C6X C5X -128.0(2) . . . . ?
C2X C1X C6X C5X 51.4(3) . . . . ?
C4X C5X C6X C1X -54.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13A H13A O1X 0.78(3) 2.00(3) 2.774(2) 172(3) . yes
O21A H21A O13A 0.84(3) 1.86(3) 2.690(2) 172(3) . yes

_refine_diff_density_max         0.543
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_VII
_database_code_depnum_ccdc_archive 'CCDC 2479987'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-10-22 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H46 O5'
_chemical_formula_weight         618.78

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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.3341(12)
_cell_length_b                   9.9506(13)
_cell_length_c                   18.611(3)
_cell_angle_alpha                100.611(4)
_cell_angle_beta                 98.637(4)
_cell_angle_gamma                91.317(4)
_cell_volume                     1677.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.209
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   0.566
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            57694
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         28.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16721
_reflns_number_gt                13728
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.997

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+2.7337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         16721
_refine_ls_number_parameters     1038
_refine_ls_number_restraints     476
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0898
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.2041
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O13A O 0.7435(7) 0.6957(7) 0.3225(3) 0.0604(19) Uani 1 1 d D . . . .
O14A O 0.7853(4) 0.8514(4) 0.1676(2) 0.0232(8) Uani 1 1 d . . . . .
O15A O 0.9794(4) 0.7257(4) 0.14560(19) 0.0170(7) Uani 1 1 d . . . . .
O22A O 0.8773(5) 0.4832(4) 0.2586(2) 0.0237(8) Uani 1 1 d D . . . .
O13B O 0.3043(4) 0.1984(4) 0.6901(2) 0.0249(8) Uani 1 1 d D . . . .
O14B O 0.2402(4) 0.4746(3) 0.83238(19) 0.0155(7) Uani 1 1 d . . . . .
O15B O 0.0500(4) 0.3575(3) 0.8597(2) 0.0174(7) Uani 1 1 d . . . . .
O22B O 0.1219(4) 0.0401(4) 0.7380(2) 0.0216(8) Uani 1 1 d D . . . .
O1W O 0.515(3) 0.127(2) 0.6082(12) 0.070(3) Uani 0.392(12) 1 d . U P A 2
O1X O 0.520(2) 0.648(2) 0.4004(10) 0.053(3) Uani 0.342(15) 1 d . U P B 1
O1Y O 0.5116(14) 0.6186(13) 0.3714(7) 0.066(2) Uani 0.658(15) 1 d . U P B 2
O1Z O 0.4807(15) 0.1050(14) 0.5872(9) 0.075(3) Uani 0.608(12) 1 d D U P A 1
C1 C -0.0075(8) 0.3934(10) 0.5689(4) 0.050(2) Uani 1 1 d . . . . .
H1B H -0.071784 0.338930 0.529259 0.060 Uiso 1 1 calc R U . . .
C1A C 0.9074(11) 1.1750(10) 0.3310(6) 0.0600(16) Uani 0.538(9) 1 d G U P C 1
H1A H 0.889512 1.259895 0.315804 0.072 Uiso 0.538(9) 1 calc R U P C 1
C2A C 0.8178(10) 1.0597(12) 0.2983(6) 0.0596(16) Uani 0.538(9) 1 d G U P C 1
H2A H 0.738636 1.065889 0.260601 0.071 Uiso 0.538(9) 1 calc R U P C 1
C3A C 0.8439(11) 0.9355(10) 0.3205(7) 0.0594(16) Uani 0.538(9) 1 d G U P C 1
C4A C 0.9596(12) 0.9265(10) 0.3756(6) 0.0597(15) Uani 0.538(9) 1 d G U P C 1
H4A H 0.977503 0.841632 0.390872 0.072 Uiso 0.538(9) 1 calc R U P C 1
C5A C 1.0493(10) 1.0418(12) 0.4084(5) 0.0601(16) Uani 0.538(9) 1 d G U P C 1
H5A H 1.128379 1.035636 0.446076 0.072 Uiso 0.538(9) 1 calc R U P C 1
C6A C 1.0231(10) 1.1660(10) 0.3861(6) 0.0602(16) Uani 0.538(9) 1 d G U P C 1
H6A H 1.084386 1.244768 0.408543 0.072 Uiso 0.538(9) 1 calc R U P C 1
C7A C 0.3908(7) 0.9488(7) 0.3421(4) 0.0361(14) Uani 1 1 d . . . . .
H7A H 0.357621 0.981871 0.387632 0.043 Uiso 1 1 calc R U . . .
C8A C 0.5321(6) 0.9083(6) 0.3417(3) 0.0276(12) Uani 1 1 d . . . . .
H8A H 0.595370 0.916435 0.387449 0.033 Uiso 1 1 calc R U . . .
C9A C 0.5840(6) 0.8565(5) 0.2768(3) 0.0202(10) Uani 1 1 d . . . . .
C10A C 0.4905(6) 0.8507(5) 0.2103(3) 0.0223(11) Uani 1 1 d . . . . .
H10A H 0.523469 0.818133 0.164660 0.027 Uiso 1 1 calc R U . . .
C11A C 0.3494(6) 0.8922(6) 0.2104(3) 0.0270(12) Uani 1 1 d . . . . .
H11A H 0.286769 0.887243 0.164690 0.032 Uiso 1 1 calc R U . . .
C12A C 0.2989(6) 0.9406(6) 0.2757(4) 0.0306(13) Uani 1 1 d . . . . .
H12A H 0.201939 0.967955 0.275158 0.037 Uiso 1 1 calc R U . . .
C13A C 0.7363(6) 0.8044(6) 0.2830(3) 0.0231(11) Uani 1 1 d . . . . .
C14A C 0.7785(5) 0.7430(5) 0.2075(3) 0.0178(10) Uani 1 1 d . . . . .
H14A H 0.701812 0.672694 0.179844 0.021 Uiso 1 1 calc R U . . .
C15A C 0.9285(5) 0.6815(5) 0.2065(3) 0.0170(10) Uani 1 1 d . . . . .
H15A H 0.994035 0.723685 0.253236 0.020 Uiso 1 1 calc R U . . .
C16A C 0.8819(5) 0.8184(5) 0.1157(3) 0.0159(9) Uani 1 1 d . . . . .
C17A C 0.9663(5) 0.9483(5) 0.1128(3) 0.0181(10) Uani 1 1 d . . . . .
H17C H 1.046291 0.925075 0.083974 0.022 Uiso 1 1 calc R U . . .
H17D H 1.009656 0.993319 0.163582 0.022 Uiso 1 1 calc R U . . .
C18A C 0.8692(6) 1.0470(5) 0.0772(3) 0.0217(11) Uani 1 1 d . . . . .
H18A H 0.928079 1.128873 0.073647 0.026 Uiso 1 1 calc R U . . .
H18B H 0.794454 1.077203 0.108312 0.026 Uiso 1 1 calc R U . . .
C19A C 0.7959(6) 0.9772(6) 0.0000(3) 0.0232(11) Uani 1 1 d . . . . .
H19A H 0.731961 1.041553 -0.022373 0.028 Uiso 1 1 calc R U . . .
H19B H 0.870491 0.951518 -0.031932 0.028 Uiso 1 1 calc R U . . .
C20A C 0.7068(6) 0.8499(6) 0.0042(3) 0.0234(11) Uani 1 1 d . . . . .
H20C H 0.661807 0.804635 -0.046294 0.028 Uiso 1 1 calc R U . . .
H20D H 0.627951 0.876656 0.033272 0.028 Uiso 1 1 calc R U . . .
C21A C 0.8010(5) 0.7497(5) 0.0403(3) 0.0199(10) Uani 1 1 d . . . . .
H21A H 0.738996 0.671455 0.046010 0.024 Uiso 1 1 calc R U . . .
H21B H 0.871770 0.713694 0.007885 0.024 Uiso 1 1 calc R U . . .
C22A C 0.9302(5) 0.5232(5) 0.1972(3) 0.0160(9) Uani 1 1 d . . . . .
C23A C 0.8364(5) 0.4524(5) 0.1247(3) 0.0163(9) Uani 1 1 d . . . . .
C24A C 0.8922(5) 0.4328(5) 0.0587(3) 0.0178(10) Uani 1 1 d . . . . .
H24A H 0.989527 0.462693 0.058564 0.021 Uiso 1 1 calc R U . . .
C25A C 0.8069(6) 0.3698(5) -0.0073(3) 0.0215(11) Uani 1 1 d . . . . .
H25A H 0.846533 0.355897 -0.052099 0.026 Uiso 1 1 calc R U . . .
C26A C 0.6645(6) 0.3275(6) -0.0079(3) 0.0251(11) Uani 1 1 d . . . . .
H26A H 0.605463 0.285573 -0.052930 0.030 Uiso 1 1 calc R U . . .
C27A C 0.6086(6) 0.3473(6) 0.0586(3) 0.0246(11) Uani 1 1 d . . . . .
H27A H 0.510759 0.318943 0.058664 0.029 Uiso 1 1 calc R U . . .
C28A C 0.6941(6) 0.4074(5) 0.1239(3) 0.0224(11) Uani 1 1 d . . . . .
H28A H 0.655408 0.418379 0.168851 0.027 Uiso 1 1 calc R U . . .
C29A C 1.0835(5) 0.4692(5) 0.1990(3) 0.0173(10) Uani 1 1 d . . . . .
C30A C 1.0984(6) 0.3315(6) 0.2040(3) 0.0226(11) Uani 1 1 d . . . . .
H30A H 1.015931 0.277399 0.208205 0.027 Uiso 1 1 calc R U . . .
C31A C 1.2304(6) 0.2730(6) 0.2031(3) 0.0265(12) Uani 1 1 d . . . . .
H31A H 1.238014 0.179099 0.206052 0.032 Uiso 1 1 calc R U . . .
C32A C 1.3519(6) 0.3501(6) 0.1978(3) 0.0268(12) Uani 1 1 d . . . . .
H32A H 1.442836 0.309475 0.196556 0.032 Uiso 1 1 calc R U . . .
C33A C 1.3399(6) 0.4877(6) 0.1944(4) 0.0281(12) Uani 1 1 d . . . . .
H33A H 1.423555 0.541858 0.191952 0.034 Uiso 1 1 calc R U . . .
C34A C 1.2051(6) 0.5472(6) 0.1944(3) 0.0243(11) Uani 1 1 d . . . . .
H34A H 1.197409 0.641057 0.191327 0.029 Uiso 1 1 calc R U . . .
C2B C 0.0929(6) 0.3313(8) 0.6142(3) 0.0337(14) Uani 1 1 d . . . . .
H2B H 0.095207 0.234278 0.605701 0.040 Uiso 1 1 calc R U . . .
C3B C 0.1892(6) 0.4095(6) 0.6715(3) 0.0229(11) Uani 1 1 d . . . . .
C4B C 0.1831(6) 0.5510(7) 0.6837(4) 0.0320(13) Uani 1 1 d . . . . .
H4B H 0.248812 0.605583 0.722628 0.038 Uiso 1 1 calc R U . . .
C5B C 0.0820(8) 0.6139(9) 0.6397(5) 0.0484(19) Uani 1 1 d . . . . .
H5B H 0.077285 0.710741 0.648791 0.058 Uiso 1 1 calc R U . . .
C6B C -0.0127(8) 0.5322(11) 0.5817(5) 0.057(2) Uani 1 1 d . . . . .
H6B H -0.081415 0.574140 0.550975 0.068 Uiso 1 1 calc R U . . .
C7B C 0.6489(6) 0.4694(6) 0.6714(4) 0.0305(13) Uani 1 1 d . . . . .
H7B H 0.685357 0.478211 0.627465 0.037 Uiso 1 1 calc R U . . .
C8B C 0.5052(6) 0.4239(6) 0.6676(3) 0.0276(12) Uani 1 1 d . . . . .
H8B H 0.443897 0.403644 0.621012 0.033 Uiso 1 1 calc R U . . .
C9B C 0.4504(5) 0.4076(5) 0.7311(3) 0.0181(10) Uani 1 1 d . . . . .
C10B C 0.5415(6) 0.4432(5) 0.7986(3) 0.0205(10) Uani 1 1 d . . . . .
H10B H 0.505855 0.435705 0.842959 0.025 Uiso 1 1 calc R U . . .
C11B C 0.6833(6) 0.4894(5) 0.8019(3) 0.0213(10) Uani 1 1 d . . . . .
H11B H 0.744499 0.513165 0.848496 0.026 Uiso 1 1 calc R U . . .
C12B C 0.7369(6) 0.5014(6) 0.7380(3) 0.0241(11) Uani 1 1 d . . . . .
H12B H 0.835082 0.531823 0.740556 0.029 Uiso 1 1 calc R U . . .
C13B C 0.2965(5) 0.3406(5) 0.7211(3) 0.0182(10) Uani 1 1 d . . . . .
C14B C 0.2467(5) 0.3368(5) 0.7962(3) 0.0159(9) Uani 1 1 d . . . . .
H14B H 0.319991 0.290272 0.826669 0.019 Uiso 1 1 calc R U . . .
C15B C 0.0942(5) 0.2752(5) 0.7966(3) 0.0149(9) Uani 1 1 d . . . . .
H15B H 0.028805 0.289618 0.751213 0.018 Uiso 1 1 calc R U . . .
C16B C 0.1529(5) 0.4717(5) 0.8884(3) 0.0147(9) Uani 1 1 d . . . . .
C17B C 0.0718(5) 0.6029(5) 0.8982(3) 0.0193(10) Uani 1 1 d . . . . .
H17A H -0.003575 0.594204 0.929492 0.023 Uiso 1 1 calc R U . . .
H17B H 0.022424 0.616111 0.849272 0.023 Uiso 1 1 calc R U . . .
C18B C 0.1721(6) 0.7277(5) 0.9337(3) 0.0204(10) Uani 1 1 d . . . . .
H18C H 0.113875 0.809357 0.942462 0.025 Uiso 1 1 calc R U . . .
H18D H 0.239723 0.743763 0.899619 0.025 Uiso 1 1 calc R U . . .
C19B C 0.2588(6) 0.7080(6) 1.0070(3) 0.0246(11) Uani 1 1 d . . . . .
H19C H 0.191939 0.699138 1.042656 0.030 Uiso 1 1 calc R U . . .
H19D H 0.325944 0.788748 1.028129 0.030 Uiso 1 1 calc R U . . .
C20B C 0.3452(6) 0.5794(5) 0.9947(3) 0.0211(10) Uani 1 1 d . . . . .
H20A H 0.417139 0.591653 0.962073 0.025 Uiso 1 1 calc R U . . .
H20B H 0.398602 0.565719 1.042679 0.025 Uiso 1 1 calc R U . . .
C21B C 0.2465(5) 0.4537(5) 0.9597(3) 0.0170(9) Uani 1 1 d . . . . .
H21C H 0.306431 0.373773 0.949232 0.020 Uiso 1 1 calc R U . . .
H21D H 0.183061 0.434785 0.995158 0.020 Uiso 1 1 calc R U . . .
C22B C 0.0803(5) 0.1224(5) 0.8025(3) 0.0153(9) Uani 1 1 d . . . . .
C23B C 0.1757(5) 0.0973(5) 0.8727(3) 0.0157(9) Uani 1 1 d . . . . .
C24B C 0.3129(6) 0.0462(6) 0.8700(3) 0.0234(11) Uani 1 1 d . . . . .
H24B H 0.346237 0.022683 0.823761 0.028 Uiso 1 1 calc R U . . .
C25B C 0.4014(6) 0.0294(6) 0.9345(4) 0.0295(13) Uani 1 1 d . . . . .
H25B H 0.495108 -0.004649 0.932039 0.035 Uiso 1 1 calc R U . . .
C26B C 0.3536(6) 0.0622(6) 1.0022(3) 0.0271(12) Uani 1 1 d . . . . .
H26B H 0.414609 0.051384 1.046246 0.032 Uiso 1 1 calc R U . . .
C27B C 0.2169(6) 0.1105(6) 1.0055(3) 0.0243(11) Uani 1 1 d . . . . .
H27B H 0.183215 0.131454 1.051754 0.029 Uiso 1 1 calc R U . . .
C28B C 0.1279(5) 0.1289(5) 0.9411(3) 0.0182(10) Uani 1 1 d . . . . .
H28B H 0.034241 0.163075 0.943828 0.022 Uiso 1 1 calc R U . . .
C29B C -0.0740(5) 0.0687(5) 0.8022(3) 0.0156(9) Uani 1 1 d . . . . .
C30B C -0.0954(5) -0.0693(5) 0.8040(3) 0.0194(10) Uani 1 1 d . . . . .
H30B H -0.014338 -0.125213 0.806241 0.023 Uiso 1 1 calc R U . . .
C31B C -0.2321(6) -0.1268(5) 0.8025(3) 0.0225(11) Uani 1 1 d . . . . .
H31B H -0.244726 -0.221063 0.804208 0.027 Uiso 1 1 calc R U . . .
C32B C -0.3505(6) -0.0460(6) 0.7985(3) 0.0250(12) Uani 1 1 d . . . . .
H32B H -0.444974 -0.085324 0.796672 0.030 Uiso 1 1 calc R U . . .
C33B C -0.3323(6) 0.0907(6) 0.7973(4) 0.0261(12) Uani 1 1 d . . . . .
H33B H -0.413838 0.146070 0.795699 0.031 Uiso 1 1 calc R U . . .
C34B C -0.1942(5) 0.1485(5) 0.7983(3) 0.0199(10) Uani 1 1 d . . . . .
H34B H -0.182249 0.242716 0.796294 0.024 Uiso 1 1 calc R U . . .
C1C C 0.9710(19) 1.125(2) 0.3656(11) 0.0600(15) Uani 0.462(9) 1 d . U P C 2
H1C H 0.987815 1.213478 0.355743 0.072 Uiso 0.462(9) 1 calc R U P C 2
C2C C 0.867(2) 1.033(2) 0.3226(11) 0.0596(15) Uani 0.462(9) 1 d . U P C 2
H2C H 0.803492 1.064457 0.284691 0.071 Uiso 0.462(9) 1 calc R U P C 2
C3C C 0.847(2) 0.903(2) 0.3304(12) 0.0594(16) Uani 0.462(9) 1 d . U P C 2
C4C C 0.9386(18) 0.846(2) 0.3908(11) 0.0597(16) Uani 0.462(9) 1 d . U P C 2
H4C H 0.928640 0.754567 0.398765 0.072 Uiso 0.462(9) 1 calc R U P C 2
C5C C 1.0436(19) 0.950(2) 0.4348(11) 0.0602(16) Uani 0.462(9) 1 d . U P C 2
H5C H 1.110795 0.923371 0.472771 0.072 Uiso 0.462(9) 1 calc R U P C 2
H13A H 0.667(9) 0.675(8) 0.334(4) 0.03(2) Uiso 1 1 d D . . . .
C6C C 1.052(2) 1.078(2) 0.4260(11) 0.0602(16) Uani 0.462(9) 1 d . U P C 2
H6C H 1.115998 1.141252 0.461541 0.072 Uiso 0.462(9) 1 calc R U P C 2
C1W C 0.558(4) 0.025(4) 0.5748(17) 0.072(3) Uani 0.392(12) 1 d . U P A 2
C2W C 0.490(3) -0.113(3) 0.5584(16) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H2W H 0.471401 -0.144490 0.503504 0.086 Uiso 0.392(12) 1 calc R U P A 2
C3W C 0.557(3) -0.218(3) 0.5918(15) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H3W1 H 0.505293 -0.308138 0.571162 0.087 Uiso 0.392(12) 1 calc R U P A 2
H3W2 H 0.560524 -0.198112 0.646152 0.087 Uiso 0.392(12) 1 calc R U P A 2
C4W C 0.726(4) -0.213(3) 0.5683(16) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H4W1 H 0.782771 -0.283814 0.588423 0.087 Uiso 0.392(12) 1 calc R U P A 2
H4W2 H 0.717598 -0.234237 0.513720 0.087 Uiso 0.392(12) 1 calc R U P A 2
C5W C 0.800(3) -0.085(3) 0.5948(15) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H5W1 H 0.900206 -0.090084 0.582942 0.087 Uiso 0.392(12) 1 calc R U P A 2
H5W2 H 0.807186 -0.062087 0.649303 0.087 Uiso 0.392(12) 1 calc R U P A 2
C6W C 0.722(3) 0.032(3) 0.5598(16) 0.072(3) Uani 0.392(12) 1 d . U P A 2
H6W1 H 0.725199 0.017618 0.505946 0.086 Uiso 0.392(12) 1 calc R U P A 2
H6W2 H 0.770055 0.122902 0.583280 0.086 Uiso 0.392(12) 1 calc R U P A 2
C7W C 0.351(3) -0.107(3) 0.5865(15) 0.073(3) Uani 0.392(12) 1 d . U P A 2
H7W1 H 0.296677 -0.195104 0.568799 0.109 Uiso 0.392(12) 1 calc R U P A 2
H7W2 H 0.295088 -0.034396 0.568570 0.109 Uiso 0.392(12) 1 calc R U P A 2
H7W3 H 0.369283 -0.087605 0.640692 0.109 Uiso 0.392(12) 1 calc R U P A 2
C1X C 0.463(5) 0.531(4) 0.3939(17) 0.053(3) Uani 0.342(15) 1 d . U P B 1
C2X C 0.526(3) 0.387(3) 0.3928(14) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H2X H 0.474978 0.325038 0.347433 0.065 Uiso 0.342(15) 1 calc R U P B 1
C3X C 0.515(4) 0.318(3) 0.4579(14) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H3X1 H 0.564124 0.374372 0.505082 0.065 Uiso 0.342(15) 1 calc R U P B 1
H3X2 H 0.555758 0.226358 0.451042 0.065 Uiso 0.342(15) 1 calc R U P B 1
C4X C 0.352(3) 0.309(3) 0.4548(13) 0.054(3) Uani 0.342(15) 1 d . U P B 1
H4X1 H 0.309379 0.244736 0.408799 0.065 Uiso 0.342(15) 1 calc R U P B 1
H4X2 H 0.330498 0.267516 0.496916 0.065 Uiso 0.342(15) 1 calc R U P B 1
C5X C 0.276(3) 0.439(3) 0.4571(14) 0.053(3) Uani 0.342(15) 1 d . U P B 1
H5X1 H 0.308517 0.499902 0.505637 0.064 Uiso 0.342(15) 1 calc R U P B 1
H5X2 H 0.170315 0.419462 0.452573 0.064 Uiso 0.342(15) 1 calc R U P B 1
C6X C 0.305(4) 0.516(4) 0.395(2) 0.053(3) Uani 0.342(15) 1 d . U P B 1
H6X1 H 0.256146 0.463544 0.346527 0.064 Uiso 0.342(15) 1 calc R U P B 1
H6X2 H 0.263773 0.606966 0.403078 0.064 Uiso 0.342(15) 1 calc R U P B 1
C7X C 0.682(3) 0.385(3) 0.3890(13) 0.055(3) Uani 0.342(15) 1 d . U P B 1
H7X1 H 0.700851 0.415043 0.343741 0.083 Uiso 0.342(15) 1 calc R U P B 1
H7X2 H 0.714296 0.291735 0.388339 0.083 Uiso 0.342(15) 1 calc R U P B 1
H7X3 H 0.736258 0.446804 0.432223 0.083 Uiso 0.342(15) 1 calc R U P B 1
C1Y C 0.469(3) 0.510(3) 0.3808(11) 0.065(2) Uani 0.658(15) 1 d . U P B 2
C2Y C 0.322(3) 0.485(2) 0.3991(13) 0.065(2) Uani 0.658(15) 1 d . U P B 2
H2Y H 0.269552 0.413725 0.358167 0.079 Uiso 0.658(15) 1 calc R U P B 2
C3Y C 0.349(2) 0.4219(18) 0.4683(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H3Y1 H 0.399286 0.491241 0.510107 0.079 Uiso 0.658(15) 1 calc R U P B 2
H3Y2 H 0.254203 0.395755 0.481264 0.079 Uiso 0.658(15) 1 calc R U P B 2
C4Y C 0.438(2) 0.2978(17) 0.4585(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H4Y1 H 0.451544 0.260803 0.504790 0.079 Uiso 0.658(15) 1 calc R U P B 2
H4Y2 H 0.385188 0.226198 0.418590 0.079 Uiso 0.658(15) 1 calc R U P B 2
C5Y C 0.5805(19) 0.3303(17) 0.4398(9) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H5Y1 H 0.633348 0.245311 0.430280 0.079 Uiso 0.658(15) 1 calc R U P B 2
H5Y2 H 0.638008 0.393472 0.482135 0.079 Uiso 0.658(15) 1 calc R U P B 2
H22B H 0.184(7) 0.086(6) 0.720(3) 0.014(14) Uiso 1 1 d D . . . .
H13B H 0.360(9) 0.188(8) 0.657(5) 0.04(2) Uiso 1 1 d D . . . .
H22A H 0.839(7) 0.540(7) 0.275(4) 0.014(16) Uiso 1 1 d D . . . .
C6Y C 0.565(2) 0.3958(18) 0.3721(10) 0.066(2) Uani 0.658(15) 1 d . U P B 2
H6Y1 H 0.661126 0.429049 0.364836 0.079 Uiso 0.658(15) 1 calc R U P B 2
H6Y2 H 0.523628 0.326986 0.327849 0.079 Uiso 0.658(15) 1 calc R U P B 2
C7Y C 0.2282(17) 0.6128(16) 0.4048(8) 0.065(2) Uani 0.658(15) 1 d . U P B 2
H7Y1 H 0.257559 0.672772 0.453071 0.098 Uiso 0.658(15) 1 calc R U P B 2
H7Y2 H 0.125604 0.583331 0.399339 0.098 Uiso 0.658(15) 1 calc R U P B 2
H7Y3 H 0.242302 0.662804 0.365423 0.098 Uiso 0.658(15) 1 calc R U P B 2
C1Z C 0.585(2) 0.034(2) 0.5943(13) 0.078(2) Uani 0.608(12) 1 d D U P A 1
C2Z C 0.587(2) -0.1130(18) 0.6078(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H2Z H 0.644138 -0.111171 0.657999 0.094 Uiso 0.608(12) 1 calc R U P A 1
C3Z C 0.658(2) -0.1909(18) 0.5572(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H3Z1 H 0.596648 -0.201156 0.508154 0.094 Uiso 0.608(12) 1 calc R U P A 1
H3Z2 H 0.664806 -0.283354 0.569631 0.094 Uiso 0.608(12) 1 calc R U P A 1
C4Z C 0.810(2) -0.1438(17) 0.5486(12) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H4Z1 H 0.836004 -0.196596 0.502330 0.094 Uiso 0.608(12) 1 calc R U P A 1
H4Z2 H 0.880399 -0.161632 0.590541 0.094 Uiso 0.608(12) 1 calc R U P A 1
C5Z C 0.818(2) 0.0088(17) 0.5462(12) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H5Z1 H 0.921062 0.040582 0.555184 0.094 Uiso 0.608(12) 1 calc R U P A 1
H5Z2 H 0.776724 0.020130 0.495542 0.094 Uiso 0.608(12) 1 calc R U P A 1
C6Z C 0.747(2) 0.0932(19) 0.5955(13) 0.078(2) Uani 0.608(12) 1 d . U P A 1
H6Z1 H 0.743505 0.185415 0.582732 0.094 Uiso 0.608(12) 1 calc R U P A 1
H6Z2 H 0.802438 0.102118 0.646069 0.094 Uiso 0.608(12) 1 calc R U P A 1
C7Z C 0.437(2) -0.1657(18) 0.6083(12) 0.078(3) Uani 0.608(12) 1 d . U P A 1
H7Z1 H 0.374791 -0.153639 0.562986 0.117 Uiso 0.608(12) 1 calc R U P A 1
H7Z2 H 0.400412 -0.115048 0.651467 0.117 Uiso 0.608(12) 1 calc R U P A 1
H7Z3 H 0.438119 -0.263184 0.610873 0.117 Uiso 0.608(12) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C13A 1.413(7) . ?
O13A H13A 0.81(8) . ?
O14A C16A 1.418(6) . ?
O14A C14A 1.423(6) . ?
O15A C15A 1.429(6) . ?
O15A C16A 1.436(6) . ?
O22A C22A 1.427(6) . ?
O22A H22A 0.72(7) . ?
O13B C13B 1.434(6) . ?
O13B H13B 0.85(9) . ?
O14B C14B 1.419(6) . ?
O14B C16B 1.420(5) . ?
O15B C15B 1.424(6) . ?
O15B C16B 1.439(6) . ?
O22B C22B 1.434(6) . ?
O22B H22B 0.88(6) . ?
O1W C1W 1.20(4) . ?
O1X C1X 1.24(4) . ?
O1Y C1Y 1.19(3) . ?
O1Z C1Z 1.221(14) . ?
C1 C6B 1.361(13) . ?
C1 C2B 1.397(10) . ?
C1 H1B 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A H1A 0.9500 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C13A 1.610(9) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.382(10) . ?
C7A C8A 1.389(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.384(8) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(8) . ?
C9A C13A 1.520(7) . ?
C10A C11A 1.390(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.378(8) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C3C 1.475(18) . ?
C13A C14A 1.537(7) . ?
C14A C15A 1.542(7) . ?
C14A H14A 1.0000 . ?
C15A C22A 1.553(7) . ?
C15A H15A 1.0000 . ?
C16A C17A 1.513(7) . ?
C16A C21A 1.521(7) . ?
C17A C18A 1.525(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A C19A 1.526(8) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.519(7) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.526(7) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.533(7) . ?
C22A C29A 1.538(7) . ?
C23A C28A 1.388(7) . ?
C23A C24A 1.389(7) . ?
C24A C25A 1.391(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.383(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.396(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.375(8) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C34A 1.382(7) . ?
C29A C30A 1.399(7) . ?
C30A C31A 1.376(8) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.380(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.388(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.403(8) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C2B C3B 1.388(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.388(9) . ?
C3B C13B 1.521(7) . ?
C4B C5B 1.392(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.402(13) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C12B 1.360(9) . ?
C7B C8B 1.393(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.389(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.389(7) . ?
C9B C13B 1.540(7) . ?
C10B C11B 1.380(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.381(8) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.544(7) . ?
C14B C15B 1.538(7) . ?
C14B H14B 1.0000 . ?
C15B C22B 1.548(7) . ?
C15B H15B 1.0000 . ?
C16B C21B 1.517(7) . ?
C16B C17B 1.520(7) . ?
C17B C18B 1.521(7) . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B C19B 1.526(8) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.528(8) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.517(7) . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C29B 1.524(7) . ?
C22B C23B 1.532(7) . ?
C23B C24B 1.393(7) . ?
C23B C28B 1.395(7) . ?
C24B C25B 1.389(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.386(9) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.379(8) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.396(8) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C34B 1.389(7) . ?
C29B C30B 1.391(7) . ?
C30B C31B 1.380(7) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.382(8) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.371(8) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.396(7) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C1C C2C 1.37(2) . ?
C1C C6C 1.42(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.34(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.51(3) . ?
C4C C5C 1.45(2) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.32(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1W C2W 1.45(5) . ?
C1W C6W 1.60(5) . ?
C2W C3W 1.42(4) . ?
C2W C7W 1.47(4) . ?
C2W H2W 1.0000 . ?
C3W C4W 1.70(4) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W C5W 1.40(4) . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
C5W C6W 1.58(4) . ?
C5W H5W1 0.9900 . ?
C5W H5W2 0.9900 . ?
C6W H6W1 0.9900 . ?
C6W H6W2 0.9900 . ?
C7W H7W1 0.9800 . ?
C7W H7W2 0.9800 . ?
C7W H7W3 0.9800 . ?
C1X C6X 1.48(6) . ?
C1X C2X 1.56(6) . ?
C2X C7X 1.47(4) . ?
C2X C3X 1.52(4) . ?
C2X H2X 1.0000 . ?
C3X C4X 1.52(4) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.49(4) . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C5X C6X 1.55(4) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 0.9800 . ?
C1Y C6Y 1.46(3) . ?
C1Y C2Y 1.49(3) . ?
C2Y C3Y 1.53(2) . ?
C2Y C7Y 1.55(3) . ?
C2Y H2Y 1.0000 . ?
C3Y C4Y 1.50(2) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y C5Y 1.47(2) . ?
C4Y H4Y1 0.9900 . ?
C4Y H4Y2 0.9900 . ?
C5Y C6Y 1.51(2) . ?
C5Y H5Y1 0.9900 . ?
C5Y H5Y2 0.9900 . ?
C6Y H6Y1 0.9900 . ?
C6Y H6Y2 0.9900 . ?
C7Y H7Y1 0.9800 . ?
C7Y H7Y2 0.9800 . ?
C7Y H7Y3 0.9800 . ?
C1Z C2Z 1.53(3) . ?
C1Z C6Z 1.61(3) . ?
C2Z C3Z 1.37(2) . ?
C2Z C7Z 1.48(3) . ?
C2Z H2Z 1.0000 . ?
C3Z C4Z 1.52(3) . ?
C3Z H3Z1 0.9900 . ?
C3Z H3Z2 0.9900 . ?
C4Z C5Z 1.53(2) . ?
C4Z H4Z1 0.9900 . ?
C4Z H4Z2 0.9900 . ?
C5Z C6Z 1.38(2) . ?
C5Z H5Z1 0.9900 . ?
C5Z H5Z2 0.9900 . ?
C6Z H6Z1 0.9900 . ?
C6Z H6Z2 0.9900 . ?
C7Z H7Z1 0.9800 . ?
C7Z H7Z2 0.9800 . ?
C7Z H7Z3 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
C13A O13A H13A 114(6) . . ?
C16A O14A C14A 108.9(4) . . ?
C15A O15A C16A 110.7(3) . . ?
C22A O22A H22A 106(5) . . ?
C13B O13B H13B 111(5) . . ?
C14B O14B C16B 106.4(3) . . ?
C15B O15B C16B 109.7(3) . . ?
C22B O22B H22B 110(4) . . ?
C6B C1 C2B 119.7(7) . . ?
C6B C1 H1B 120.1 . . ?
C2B C1 H1B 120.1 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C13A 121.0(7) . . ?
C2A C3A C13A 119.0(7) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C12A C7A C8A 119.4(6) . . ?
C12A C7A H7A 120.3 . . ?
C8A C7A H7A 120.3 . . ?
C9A C8A C7A 122.3(6) . . ?
C9A C8A H8A 118.9 . . ?
C7A C8A H8A 118.9 . . ?
C8A C9A C10A 117.6(5) . . ?
C8A C9A C13A 117.9(5) . . ?
C10A C9A C13A 124.5(5) . . ?
C11A C10A C9A 120.4(5) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 121.1(6) . . ?
C12A C11A H11A 119.4 . . ?
C10A C11A H11A 119.4 . . ?
C11A C12A C7A 119.3(5) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
O13A C13A C3C 101.0(12) . . ?
O13A C13A C9A 109.4(5) . . ?
C3C C13A C9A 113.8(10) . . ?
O13A C13A C14A 105.0(5) . . ?
C3C C13A C14A 113.6(9) . . ?
C9A C13A C14A 113.0(4) . . ?
O13A C13A C3A 115.0(7) . . ?
C9A C13A C3A 106.0(6) . . ?
C14A C13A C3A 108.8(6) . . ?
O14A C14A C13A 107.3(4) . . ?
O14A C14A C15A 103.6(4) . . ?
C13A C14A C15A 118.0(4) . . ?
O14A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
O15A C15A C14A 103.7(4) . . ?
O15A C15A C22A 110.4(4) . . ?
C14A C15A C22A 116.0(4) . . ?
O15A C15A H15A 108.8 . . ?
C14A C15A H15A 108.8 . . ?
C22A C15A H15A 108.8 . . ?
O14A C16A O15A 105.4(4) . . ?
O14A C16A C17A 108.1(4) . . ?
O15A C16A C17A 109.2(4) . . ?
O14A C16A C21A 111.3(4) . . ?
O15A C16A C21A 110.2(4) . . ?
C17A C16A C21A 112.5(4) . . ?
C16A C17A C18A 111.4(4) . . ?
C16A C17A H17C 109.4 . . ?
C18A C17A H17C 109.4 . . ?
C16A C17A H17D 109.4 . . ?
C18A C17A H17D 109.4 . . ?
H17C C17A H17D 108.0 . . ?
C17A C18A C19A 110.2(4) . . ?
C17A C18A H18A 109.6 . . ?
C19A C18A H18A 109.6 . . ?
C17A C18A H18B 109.6 . . ?
C19A C18A H18B 109.6 . . ?
H18A C18A H18B 108.1 . . ?
C20A C19A C18A 110.3(4) . . ?
C20A C19A H19A 109.6 . . ?
C18A C19A H19A 109.6 . . ?
C20A C19A H19B 109.6 . . ?
C18A C19A H19B 109.6 . . ?
H19A C19A H19B 108.1 . . ?
C19A C20A C21A 111.1(4) . . ?
C19A C20A H20C 109.4 . . ?
C21A C20A H20C 109.4 . . ?
C19A C20A H20D 109.4 . . ?
C21A C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C16A C21A C20A 111.2(4) . . ?
C16A C21A H21A 109.4 . . ?
C20A C21A H21A 109.4 . . ?
C16A C21A H21B 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
O22A C22A C23A 109.9(4) . . ?
O22A C22A C29A 105.2(4) . . ?
C23A C22A C29A 108.3(4) . . ?
O22A C22A C15A 108.6(4) . . ?
C23A C22A C15A 111.3(4) . . ?
C29A C22A C15A 113.3(4) . . ?
C28A C23A C24A 118.9(5) . . ?
C28A C23A C22A 120.6(5) . . ?
C24A C23A C22A 120.5(4) . . ?
C23A C24A C25A 120.6(5) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C26A C25A C24A 120.1(5) . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 119.2(5) . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
C28A C27A C26A 120.5(5) . . ?
C28A C27A H27A 119.8 . . ?
C26A C27A H27A 119.8 . . ?
C27A C28A C23A 120.7(5) . . ?
C27A C28A H28A 119.7 . . ?
C23A C28A H28A 119.7 . . ?
C34A C29A C30A 118.7(5) . . ?
C34A C29A C22A 124.1(4) . . ?
C30A C29A C22A 117.2(4) . . ?
C31A C30A C29A 121.2(5) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C30A C31A C32A 120.4(5) . . ?
C30A C31A H31A 119.8 . . ?
C32A C31A H31A 119.8 . . ?
C31A C32A C33A 119.3(5) . . ?
C31A C32A H32A 120.3 . . ?
C33A C32A H32A 120.3 . . ?
C32A C33A C34A 120.5(5) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 120.0(5) . . ?
C29A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C3B C2B C1 120.8(7) . . ?
C3B C2B H2B 119.6 . . ?
C1 C2B H2B 119.6 . . ?
C2B C3B C4B 118.8(6) . . ?
C2B C3B C13B 120.3(5) . . ?
C4B C3B C13B 120.9(5) . . ?
C3B C4B C5B 120.9(7) . . ?
C3B C4B H4B 119.6 . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B C6B 118.9(8) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
C1 C6B C5B 120.8(7) . . ?
C1 C6B H6B 119.6 . . ?
C5B C6B H6B 119.6 . . ?
C12B C7B C8B 120.1(5) . . ?
C12B C7B H7B 119.9 . . ?
C8B C7B H7B 119.9 . . ?
C9B C8B C7B 120.9(5) . . ?
C9B C8B H8B 119.5 . . ?
C7B C8B H8B 119.5 . . ?
C10B C9B C8B 117.9(5) . . ?
C10B C9B C13B 124.3(4) . . ?
C8B C9B C13B 117.6(5) . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 120.4(5) . . ?
C10B C11B H11B 119.8 . . ?
C12B C11B H11B 119.8 . . ?
C7B C12B C11B 119.8(5) . . ?
C7B C12B H12B 120.1 . . ?
C11B C12B H12B 120.1 . . ?
O13B C13B C3B 111.2(4) . . ?
O13B C13B C9B 107.3(4) . . ?
C3B C13B C9B 111.1(4) . . ?
O13B C13B C14B 103.0(4) . . ?
C3B C13B C14B 112.0(4) . . ?
C9B C13B C14B 111.8(4) . . ?
O14B C14B C15B 102.9(4) . . ?
O14B C14B C13B 107.1(4) . . ?
C15B C14B C13B 118.8(4) . . ?
O14B C14B H14B 109.2 . . ?
C15B C14B H14B 109.2 . . ?
C13B C14B H14B 109.2 . . ?
O15B C15B C14B 103.2(4) . . ?
O15B C15B C22B 109.4(4) . . ?
C14B C15B C22B 117.6(4) . . ?
O15B C15B H15B 108.8 . . ?
C14B C15B H15B 108.8 . . ?
C22B C15B H15B 108.8 . . ?
O14B C16B O15B 105.3(4) . . ?
O14B C16B C21B 110.1(4) . . ?
O15B C16B C21B 111.6(4) . . ?
O14B C16B C17B 108.5(4) . . ?
O15B C16B C17B 109.0(4) . . ?
C21B C16B C17B 112.1(4) . . ?
C16B C17B C18B 112.3(4) . . ?
C16B C17B H17A 109.2 . . ?
C18B C17B H17A 109.2 . . ?
C16B C17B H17B 109.2 . . ?
C18B C17B H17B 109.2 . . ?
H17A C17B H17B 107.9 . . ?
C17B C18B C19B 111.1(4) . . ?
C17B C18B H18C 109.4 . . ?
C19B C18B H18C 109.4 . . ?
C17B C18B H18D 109.4 . . ?
C19B C18B H18D 109.4 . . ?
H18C C18B H18D 108.0 . . ?
C18B C19B C20B 109.9(4) . . ?
C18B C19B H19C 109.7 . . ?
C20B C19B H19C 109.7 . . ?
C18B C19B H19D 109.7 . . ?
C20B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
C21B C20B C19B 111.3(4) . . ?
C21B C20B H20A 109.4 . . ?
C19B C20B H20A 109.4 . . ?
C21B C20B H20B 109.4 . . ?
C19B C20B H20B 109.4 . . ?
H20A C20B H20B 108.0 . . ?
C16B C21B C20B 112.2(4) . . ?
C16B C21B H21C 109.2 . . ?
C20B C21B H21C 109.2 . . ?
C16B C21B H21D 109.2 . . ?
C20B C21B H21D 109.2 . . ?
H21C C21B H21D 107.9 . . ?
O22B C22B C29B 103.7(4) . . ?
O22B C22B C23B 110.7(4) . . ?
C29B C22B C23B 108.5(4) . . ?
O22B C22B C15B 109.1(4) . . ?
C29B C22B C15B 114.5(4) . . ?
C23B C22B C15B 110.2(4) . . ?
C24B C23B C28B 118.8(5) . . ?
C24B C23B C22B 120.8(5) . . ?
C28B C23B C22B 120.3(4) . . ?
C25B C24B C23B 120.5(5) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C26B C25B C24B 120.3(5) . . ?
C26B C25B H25B 119.8 . . ?
C24B C25B H25B 119.8 . . ?
C27B C26B C25B 119.7(5) . . ?
C27B C26B H26B 120.2 . . ?
C25B C26B H26B 120.2 . . ?
C26B C27B C28B 120.3(5) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C23B C28B C27B 120.3(5) . . ?
C23B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C34B C29B C30B 118.4(5) . . ?
C34B C29B C22B 123.9(4) . . ?
C30B C29B C22B 117.6(4) . . ?
C31B C30B C29B 121.3(5) . . ?
C31B C30B H30B 119.3 . . ?
C29B C30B H30B 119.3 . . ?
C30B C31B C32B 119.5(5) . . ?
C30B C31B H31B 120.3 . . ?
C32B C31B H31B 120.3 . . ?
C33B C32B C31B 120.4(5) . . ?
C33B C32B H32B 119.8 . . ?
C31B C32B H32B 119.8 . . ?
C32B C33B C34B 120.1(5) . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C29B C34B C33B 120.3(5) . . ?
C29B C34B H34B 119.9 . . ?
C33B C34B H34B 119.9 . . ?
C2C C1C C6C 116(2) . . ?
C2C C1C H1C 122.2 . . ?
C6C C1C H1C 122.2 . . ?
C3C C2C C1C 124(2) . . ?
C3C C2C H2C 117.9 . . ?
C1C C2C H2C 117.9 . . ?
C2C C3C C13A 124(2) . . ?
C2C C3C C4C 121.8(18) . . ?
C13A C3C C4C 114.2(18) . . ?
C5C C4C C3C 110(2) . . ?
C5C C4C H4C 124.8 . . ?
C3C C4C H4C 124.8 . . ?
C6C C5C C4C 125(2) . . ?
C6C C5C H5C 117.7 . . ?
C4C C5C H5C 117.7 . . ?
C5C C6C C1C 122.8(17) . . ?
C5C C6C H6C 118.6 . . ?
C1C C6C H6C 118.6 . . ?
O1W C1W C2W 128(4) . . ?
O1W C1W C6W 117(4) . . ?
C2W C1W C6W 114(2) . . ?
C3W C2W C1W 120(3) . . ?
C3W C2W C7W 101(2) . . ?
C1W C2W C7W 108(2) . . ?
C3W C2W H2W 108.8 . . ?
C1W C2W H2W 108.8 . . ?
C7W C2W H2W 108.8 . . ?
C2W C3W C4W 102(2) . . ?
C2W C3W H3W1 111.4 . . ?
C4W C3W H3W1 111.4 . . ?
C2W C3W H3W2 111.4 . . ?
C4W C3W H3W2 111.4 . . ?
H3W1 C3W H3W2 109.3 . . ?
C5W C4W C3W 113(2) . . ?
C5W C4W H4W1 109.0 . . ?
C3W C4W H4W1 109.0 . . ?
C5W C4W H4W2 109.0 . . ?
C3W C4W H4W2 109.0 . . ?
H4W1 C4W H4W2 107.8 . . ?
C4W C5W C6W 112(3) . . ?
C4W C5W H5W1 109.2 . . ?
C6W C5W H5W1 109.2 . . ?
C4W C5W H5W2 109.2 . . ?
C6W C5W H5W2 109.2 . . ?
H5W1 C5W H5W2 107.9 . . ?
C5W C6W C1W 106(3) . . ?
C5W C6W H6W1 110.5 . . ?
C1W C6W H6W1 110.5 . . ?
C5W C6W H6W2 110.5 . . ?
C1W C6W H6W2 110.5 . . ?
H6W1 C6W H6W2 108.7 . . ?
C2W C7W H7W1 109.5 . . ?
C2W C7W H7W2 109.5 . . ?
H7W1 C7W H7W2 109.5 . . ?
C2W C7W H7W3 109.5 . . ?
H7W1 C7W H7W3 109.5 . . ?
H7W2 C7W H7W3 109.5 . . ?
O1X C1X C6X 119(4) . . ?
O1X C1X C2X 133(4) . . ?
C6X C1X C2X 108(3) . . ?
C7X C2X C3X 102(2) . . ?
C7X C2X C1X 114(3) . . ?
C3X C2X C1X 118(2) . . ?
C7X C2X H2X 107.2 . . ?
C3X C2X H2X 107.2 . . ?
C1X C2X H2X 107.2 . . ?
C2X C3X C4X 101(2) . . ?
C2X C3X H3X1 111.7 . . ?
C4X C3X H3X1 111.7 . . ?
C2X C3X H3X2 111.7 . . ?
C4X C3X H3X2 111.7 . . ?
H3X1 C3X H3X2 109.4 . . ?
C5X C4X C3X 117(2) . . ?
C5X C4X H4X1 108.1 . . ?
C3X C4X H4X1 108.1 . . ?
C5X C4X H4X2 108.1 . . ?
C3X C4X H4X2 108.1 . . ?
H4X1 C4X H4X2 107.3 . . ?
C4X C5X C6X 113(3) . . ?
C4X C5X H5X1 109.0 . . ?
C6X C5X H5X1 109.0 . . ?
C4X C5X H5X2 109.0 . . ?
C6X C5X H5X2 109.0 . . ?
H5X1 C5X H5X2 107.8 . . ?
C1X C6X C5X 111(3) . . ?
C1X C6X H6X1 109.5 . . ?
C5X C6X H6X1 109.5 . . ?
C1X C6X H6X2 109.5 . . ?
C5X C6X H6X2 109.5 . . ?
H6X1 C6X H6X2 108.1 . . ?
C2X C7X H7X1 109.5 . . ?
C2X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C2X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 109.5 . . ?
O1Y C1Y C6Y 118(2) . . ?
O1Y C1Y C2Y 123(2) . . ?
C6Y C1Y C2Y 118.5(19) . . ?
C1Y C2Y C3Y 104.8(18) . . ?
C1Y C2Y C7Y 114.2(16) . . ?
C3Y C2Y C7Y 115.7(18) . . ?
C1Y C2Y H2Y 107.2 . . ?
C3Y C2Y H2Y 107.2 . . ?
C7Y C2Y H2Y 107.2 . . ?
C4Y C3Y C2Y 112.8(15) . . ?
C4Y C3Y H3Y1 109.0 . . ?
C2Y C3Y H3Y1 109.0 . . ?
C4Y C3Y H3Y2 109.0 . . ?
C2Y C3Y H3Y2 109.0 . . ?
H3Y1 C3Y H3Y2 107.8 . . ?
C5Y C4Y C3Y 111.7(14) . . ?
C5Y C4Y H4Y1 109.3 . . ?
C3Y C4Y H4Y1 109.3 . . ?
C5Y C4Y H4Y2 109.3 . . ?
C3Y C4Y H4Y2 109.3 . . ?
H4Y1 C4Y H4Y2 107.9 . . ?
C4Y C5Y C6Y 111.0(14) . . ?
C4Y C5Y H5Y1 109.4 . . ?
C6Y C5Y H5Y1 109.4 . . ?
C4Y C5Y H5Y2 109.4 . . ?
C6Y C5Y H5Y2 109.4 . . ?
H5Y1 C5Y H5Y2 108.0 . . ?
C1Y C6Y C5Y 110.4(16) . . ?
C1Y C6Y H6Y1 109.6 . . ?
C5Y C6Y H6Y1 109.6 . . ?
C1Y C6Y H6Y2 109.6 . . ?
C5Y C6Y H6Y2 109.6 . . ?
H6Y1 C6Y H6Y2 108.1 . . ?
C2Y C7Y H7Y1 109.5 . . ?
C2Y C7Y H7Y2 109.5 . . ?
H7Y1 C7Y H7Y2 109.5 . . ?
C2Y C7Y H7Y3 109.5 . . ?
H7Y1 C7Y H7Y3 109.5 . . ?
H7Y2 C7Y H7Y3 109.5 . . ?
O1Z C1Z C2Z 128(2) . . ?
O1Z C1Z C6Z 122(2) . . ?
C2Z C1Z C6Z 110.2(14) . . ?
C3Z C2Z C7Z 114.4(19) . . ?
C3Z C2Z C1Z 109.4(16) . . ?
C7Z C2Z C1Z 109.9(16) . . ?
C3Z C2Z H2Z 107.6 . . ?
C7Z C2Z H2Z 107.6 . . ?
C1Z C2Z H2Z 107.6 . . ?
C2Z C3Z C4Z 119.3(18) . . ?
C2Z C3Z H3Z1 107.5 . . ?
C4Z C3Z H3Z1 107.5 . . ?
C2Z C3Z H3Z2 107.5 . . ?
C4Z C3Z H3Z2 107.5 . . ?
H3Z1 C3Z H3Z2 107.0 . . ?
C3Z C4Z C5Z 111.1(14) . . ?
C3Z C4Z H4Z1 109.4 . . ?
C5Z C4Z H4Z1 109.4 . . ?
C3Z C4Z H4Z2 109.4 . . ?
C5Z C4Z H4Z2 109.4 . . ?
H4Z1 C4Z H4Z2 108.0 . . ?
C6Z C5Z C4Z 116.6(15) . . ?
C6Z C5Z H5Z1 108.1 . . ?
C4Z C5Z H5Z1 108.1 . . ?
C6Z C5Z H5Z2 108.1 . . ?
C4Z C5Z H5Z2 108.1 . . ?
H5Z1 C5Z H5Z2 107.3 . . ?
C5Z C6Z C1Z 111.4(18) . . ?
C5Z C6Z H6Z1 109.3 . . ?
C1Z C6Z H6Z1 109.3 . . ?
C5Z C6Z H6Z2 109.3 . . ?
C1Z C6Z H6Z2 109.3 . . ?
H6Z1 C6Z H6Z2 108.0 . . ?
C2Z C7Z H7Z1 109.5 . . ?
C2Z C7Z H7Z2 109.5 . . ?
H7Z1 C7Z H7Z2 109.5 . . ?
C2Z C7Z H7Z3 109.5 . . ?
H7Z1 C7Z H7Z3 109.5 . . ?
H7Z2 C7Z H7Z3 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
C6A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C13A 178.6(9) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C13A C3A C4A C5A -178.6(10) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C12A C7A C8A C9A -1.6(10) . . . . ?
C7A C8A C9A C10A 2.4(9) . . . . ?
C7A C8A C9A C13A -175.1(6) . . . . ?
C8A C9A C10A C11A -1.8(8) . . . . ?
C13A C9A C10A C11A 175.5(5) . . . . ?
C9A C10A C11A C12A 0.3(9) . . . . ?
C10A C11A C12A C7A 0.6(9) . . . . ?
C8A C7A C12A C11A 0.0(10) . . . . ?
C8A C9A C13A O13A 60.6(7) . . . . ?
C10A C9A C13A O13A -116.7(6) . . . . ?
C8A C9A C13A C3C -51.5(13) . . . . ?
C10A C9A C13A C3C 131.3(12) . . . . ?
C8A C9A C13A C14A 177.1(5) . . . . ?
C10A C9A C13A C14A -0.2(7) . . . . ?
C8A C9A C13A C3A -63.9(8) . . . . ?
C10A C9A C13A C3A 118.8(7) . . . . ?
C4A C3A C13A O13A 16.4(9) . . . . ?
C2A C3A C13A O13A -162.3(5) . . . . ?
C4A C3A C13A C9A 137.3(6) . . . . ?
C2A C3A C13A C9A -41.4(8) . . . . ?
C4A C3A C13A C14A -101.0(7) . . . . ?
C2A C3A C13A C14A 80.4(7) . . . . ?
C16A O14A C14A C13A 154.1(4) . . . . ?
C16A O14A C14A C15A 28.6(5) . . . . ?
O13A C13A C14A O14A -175.1(5) . . . . ?
C3C C13A C14A O14A -65.6(13) . . . . ?
C9A C13A C14A O14A 65.9(6) . . . . ?
C3A C13A C14A O14A -51.5(7) . . . . ?
O13A C13A C14A C15A -58.6(6) . . . . ?
C3C C13A C14A C15A 50.8(13) . . . . ?
C9A C13A C14A C15A -177.7(4) . . . . ?
C3A C13A C14A C15A 64.9(7) . . . . ?
C16A O15A C15A C14A 6.1(5) . . . . ?
C16A O15A C15A C22A 131.0(4) . . . . ?
O14A C14A C15A O15A -20.6(5) . . . . ?
C13A C14A C15A O15A -139.0(4) . . . . ?
O14A C14A C15A C22A -141.8(4) . . . . ?
C13A C14A C15A C22A 99.8(5) . . . . ?
C14A O14A C16A O15A -25.3(5) . . . . ?
C14A O14A C16A C17A -142.0(4) . . . . ?
C14A O14A C16A C21A 94.1(5) . . . . ?
C15A O15A C16A O14A 11.0(5) . . . . ?
C15A O15A C16A C17A 126.9(4) . . . . ?
C15A O15A C16A C21A -109.1(4) . . . . ?
O14A C16A C17A C18A -69.2(5) . . . . ?
O15A C16A C17A C18A 176.6(4) . . . . ?
C21A C16A C17A C18A 54.0(5) . . . . ?
C16A C17A C18A C19A -56.5(6) . . . . ?
C17A C18A C19A C20A 58.4(6) . . . . ?
C18A C19A C20A C21A -57.8(6) . . . . ?
O14A C16A C21A C20A 68.7(5) . . . . ?
O15A C16A C21A C20A -174.9(4) . . . . ?
C17A C16A C21A C20A -52.7(5) . . . . ?
C19A C20A C21A C16A 54.5(6) . . . . ?
O15A C15A C22A O22A -179.4(4) . . . . ?
C14A C15A C22A O22A -61.9(5) . . . . ?
O15A C15A C22A C23A -58.2(5) . . . . ?
C14A C15A C22A C23A 59.3(5) . . . . ?
O15A C15A C22A C29A 64.1(5) . . . . ?
C14A C15A C22A C29A -178.3(4) . . . . ?
O22A C22A C23A C28A 24.2(6) . . . . ?
C29A C22A C23A C28A 138.7(5) . . . . ?
C15A C22A C23A C28A -96.1(5) . . . . ?
O22A C22A C23A C24A -156.2(4) . . . . ?
C29A C22A C23A C24A -41.7(6) . . . . ?
C15A C22A C23A C24A 83.5(5) . . . . ?
C28A C23A C24A C25A 0.3(7) . . . . ?
C22A C23A C24A C25A -179.3(5) . . . . ?
C23A C24A C25A C26A 0.8(7) . . . . ?
C24A C25A C26A C27A -0.8(8) . . . . ?
C25A C26A C27A C28A -0.3(8) . . . . ?
C26A C27A C28A C23A 1.4(8) . . . . ?
C24A C23A C28A C27A -1.4(8) . . . . ?
C22A C23A C28A C27A 178.2(5) . . . . ?
O22A C22A C29A C34A -130.7(5) . . . . ?
C23A C22A C29A C34A 111.8(6) . . . . ?
C15A C22A C29A C34A -12.3(7) . . . . ?
O22A C22A C29A C30A 50.7(6) . . . . ?
C23A C22A C29A C30A -66.9(6) . . . . ?
C15A C22A C29A C30A 169.1(5) . . . . ?
C34A C29A C30A C31A -1.2(8) . . . . ?
C22A C29A C30A C31A 177.5(5) . . . . ?
C29A C30A C31A C32A 0.6(9) . . . . ?
C30A C31A C32A C33A 0.7(9) . . . . ?
C31A C32A C33A C34A -1.5(9) . . . . ?
C30A C29A C34A C33A 0.5(8) . . . . ?
C22A C29A C34A C33A -178.1(5) . . . . ?
C32A C33A C34A C29A 0.9(9) . . . . ?
C6B C1 C2B C3B -1.1(10) . . . . ?
C1 C2B C3B C4B 0.8(8) . . . . ?
C1 C2B C3B C13B 179.2(5) . . . . ?
C2B C3B C4B C5B 0.3(9) . . . . ?
C13B C3B C4B C5B -178.1(6) . . . . ?
C3B C4B C5B C6B -1.0(10) . . . . ?
C2B C1 C6B C5B 0.4(12) . . . . ?
C4B C5B C6B C1 0.7(11) . . . . ?
C12B C7B C8B C9B -1.3(9) . . . . ?
C7B C8B C9B C10B 2.5(9) . . . . ?
C7B C8B C9B C13B -172.8(5) . . . . ?
C8B C9B C10B C11B -1.9(8) . . . . ?
C13B C9B C10B C11B 173.1(5) . . . . ?
C9B C10B C11B C12B 0.2(8) . . . . ?
C8B C7B C12B C11B -0.4(9) . . . . ?
C10B C11B C12B C7B 1.0(8) . . . . ?
C2B C3B C13B O13B 13.2(7) . . . . ?
C4B C3B C13B O13B -168.4(5) . . . . ?
C2B C3B C13B C9B 132.7(5) . . . . ?
C4B C3B C13B C9B -48.9(6) . . . . ?
C2B C3B C13B C14B -101.4(5) . . . . ?
C4B C3B C13B C14B 76.9(6) . . . . ?
C10B C9B C13B O13B -103.9(6) . . . . ?
C8B C9B C13B O13B 71.1(6) . . . . ?
C10B C9B C13B C3B 134.3(5) . . . . ?
C8B C9B C13B C3B -50.7(6) . . . . ?
C10B C9B C13B C14B 8.3(7) . . . . ?
C8B C9B C13B C14B -176.7(5) . . . . ?
C16B O14B C14B C15B 36.0(5) . . . . ?
C16B O14B C14B C13B 162.0(4) . . . . ?
O13B C13B C14B O14B 178.2(4) . . . . ?
C3B C13B C14B O14B -62.2(5) . . . . ?
C9B C13B C14B O14B 63.2(5) . . . . ?
O13B C13B C14B C15B -66.0(5) . . . . ?
C3B C13B C14B C15B 53.6(6) . . . . ?
C9B C13B C14B C15B 179.1(4) . . . . ?
C16B O15B C15B C14B 8.5(5) . . . . ?
C16B O15B C15B C22B 134.5(4) . . . . ?
O14B C14B C15B O15B -26.9(5) . . . . ?
C13B C14B C15B O15B -145.0(4) . . . . ?
O14B C14B C15B C22B -147.4(4) . . . . ?
C13B C14B C15B C22B 94.5(5) . . . . ?
C14B O14B C16B O15B -31.3(5) . . . . ?
C14B O14B C16B C21B 89.1(4) . . . . ?
C14B O14B C16B C17B -147.9(4) . . . . ?
C15B O15B C16B O14B 13.1(5) . . . . ?
C15B O15B C16B C21B -106.4(4) . . . . ?
C15B O15B C16B C17B 129.3(4) . . . . ?
O14B C16B C17B C18B -70.1(5) . . . . ?
O15B C16B C17B C18B 175.8(4) . . . . ?
C21B C16B C17B C18B 51.7(5) . . . . ?
C16B C17B C18B C19B -54.9(6) . . . . ?
C17B C18B C19B C20B 57.2(6) . . . . ?
C18B C19B C20B C21B -57.3(6) . . . . ?
O14B C16B C21B C20B 69.2(5) . . . . ?
O15B C16B C21B C20B -174.3(4) . . . . ?
C17B C16B C21B C20B -51.7(5) . . . . ?
C19B C20B C21B C16B 54.9(6) . . . . ?
O15B C15B C22B O22B 178.7(4) . . . . ?
C14B C15B C22B O22B -64.1(5) . . . . ?
O15B C15B C22B C29B 63.1(5) . . . . ?
C14B C15B C22B C29B -179.8(4) . . . . ?
O15B C15B C22B C23B -59.6(5) . . . . ?
C14B C15B C22B C23B 57.6(5) . . . . ?
O22B C22B C23B C24B 22.9(6) . . . . ?
C29B C22B C23B C24B 136.0(5) . . . . ?
C15B C22B C23B C24B -97.8(5) . . . . ?
O22B C22B C23B C28B -158.8(4) . . . . ?
C29B C22B C23B C28B -45.7(6) . . . . ?
C15B C22B C23B C28B 80.5(5) . . . . ?
C28B C23B C24B C25B -1.2(8) . . . . ?
C22B C23B C24B C25B 177.2(5) . . . . ?
C23B C24B C25B C26B 0.6(8) . . . . ?
C24B C25B C26B C27B 0.6(8) . . . . ?
C25B C26B C27B C28B -1.2(8) . . . . ?
C24B C23B C28B C27B 0.6(7) . . . . ?
C22B C23B C28B C27B -177.8(5) . . . . ?
C26B C27B C28B C23B 0.6(8) . . . . ?
O22B C22B C29B C34B -119.7(5) . . . . ?
C23B C22B C29B C34B 122.6(5) . . . . ?
C15B C22B C29B C34B -1.0(7) . . . . ?
O22B C22B C29B C30B 58.4(6) . . . . ?
C23B C22B C29B C30B -59.3(6) . . . . ?
C15B C22B C29B C30B 177.1(4) . . . . ?
C34B C29B C30B C31B -0.5(8) . . . . ?
C22B C29B C30B C31B -178.8(5) . . . . ?
C29B C30B C31B C32B 0.6(8) . . . . ?
C30B C31B C32B C33B -1.0(9) . . . . ?
C31B C32B C33B C34B 1.5(9) . . . . ?
C30B C29B C34B C33B 0.9(8) . . . . ?
C22B C29B C34B C33B 179.1(5) . . . . ?
C32B C33B C34B C29B -1.4(9) . . . . ?
C6C C1C C2C C3C -6(2) . . . . ?
C1C C2C C3C C13A -178.8(16) . . . . ?
C1C C2C C3C C4C 2(3) . . . . ?
O13A C13A C3C C2C -169.2(16) . . . . ?
C9A C13A C3C C2C -52(2) . . . . ?
C14A C13A C3C C2C 78.9(18) . . . . ?
O13A C13A C3C C4C 9.8(15) . . . . ?
C9A C13A C3C C4C 126.9(12) . . . . ?
C14A C13A C3C C4C -102.0(14) . . . . ?
C2C C3C C4C C5C 0(2) . . . . ?
C13A C3C C4C C5C -179.6(13) . . . . ?
C3C C4C C5C C6C 4(2) . . . . ?
C4C C5C C6C C1C -8(3) . . . . ?
C2C C1C C6C C5C 9(2) . . . . ?
O1W C1W C2W C3W -112(4) . . . . ?
C6W C1W C2W C3W 55(4) . . . . ?
O1W C1W C2W C7W 3(5) . . . . ?
C6W C1W C2W C7W 170(2) . . . . ?
C1W C2W C3W C4W -55(3) . . . . ?
C7W C2W C3W C4W -173(2) . . . . ?
C2W C3W C4W C5W 59(3) . . . . ?
C3W C4W C5W C6W -63(3) . . . . ?
C4W C5W C6W C1W 54(3) . . . . ?
O1W C1W C6W C5W 123(3) . . . . ?
C2W C1W C6W C5W -46(3) . . . . ?
O1X C1X C2X C7X -9(4) . . . . ?
C6X C1X C2X C7X 178(3) . . . . ?
O1X C1X C2X C3X 111(4) . . . . ?
C6X C1X C2X C3X -62(3) . . . . ?
C7X C2X C3X C4X -174(2) . . . . ?
C1X C2X C3X C4X 60(3) . . . . ?
C2X C3X C4X C5X -56(3) . . . . ?
C3X C4X C5X C6X 56(3) . . . . ?
O1X C1X C6X C5X -123(3) . . . . ?
C2X C1X C6X C5X 51(3) . . . . ?
C4X C5X C6X C1X -51(3) . . . . ?
O1Y C1Y C2Y C3Y -128(2) . . . . ?
C6Y C1Y C2Y C3Y 54(2) . . . . ?
O1Y C1Y C2Y C7Y 0(3) . . . . ?
C6Y C1Y C2Y C7Y -178.3(16) . . . . ?
C1Y C2Y C3Y C4Y -54(2) . . . . ?
C7Y C2Y C3Y C4Y 179.0(15) . . . . ?
C2Y C3Y C4Y C5Y 59(2) . . . . ?
C3Y C4Y C5Y C6Y -55.2(19) . . . . ?
O1Y C1Y C6Y C5Y 127.6(19) . . . . ?
C2Y C1Y C6Y C5Y -54(2) . . . . ?
C4Y C5Y C6Y C1Y 51(2) . . . . ?
O1Z C1Z C2Z C3Z 129(3) . . . . ?
C6Z C1Z C2Z C3Z -55(3) . . . . ?
O1Z C1Z C2Z C7Z 2(3) . . . . ?
C6Z C1Z C2Z C7Z 178.7(17) . . . . ?
C7Z C2Z C3Z C4Z 177(2) . . . . ?
C1Z C2Z C3Z C4Z 53(3) . . . . ?
C2Z C3Z C4Z C5Z -45(3) . . . . ?
C3Z C4Z C5Z C6Z 42(3) . . . . ?
C4Z C5Z C6Z C1Z -48(3) . . . . ?
O1Z C1Z C6Z C5Z -129(2) . . . . ?
C2Z C1Z C6Z C5Z 54(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13A H13A O1X^a 0.81(8) 2.03(8) 2.79(2) 158(8) . yes
O13A H13A O1Y^b 0.81(8) 1.82(8) 2.622(13) 171(8) . yes
O13B H13B O1W^b 0.85(9) 1.88(9) 2.69(3) 159(8) . yes
O13B H13B O1Z^a 0.85(9) 1.93(9) 2.757(14) 162(8) . yes
O22A H22A O13A 0.72(7) 1.95(7) 2.662(7) 177(7) . yes
O22B H22B O13B 0.88(6) 1.78(6) 2.650(5) 173(6) . yes

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_VI
_database_code_depnum_ccdc_archive 'CCDC 2479997'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 O5'
_chemical_formula_weight         604.75

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.1811(19)
_cell_length_b                   15.953(4)
_cell_length_c                   22.039(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3228.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9819
_cell_measurement_theta_min      2.403
_cell_measurement_theta_max      28.155

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   0.939
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            78828
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8063
_reflns_number_gt                7220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.999

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+0.9504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8063
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O13A O 0.70628(15) 0.57190(8) 0.38431(6) 0.0174(3) Uani 1 1 d . . . . .
O14A O 0.57512(14) 0.35751(8) 0.39655(6) 0.0158(3) Uani 1 1 d . . . . .
O15A O 0.37013(14) 0.38975(8) 0.44845(6) 0.0157(3) Uani 1 1 d . . . . .
O21A O 0.50634(15) 0.60378(9) 0.47151(6) 0.0172(3) Uani 1 1 d . . . . .
O1X O 0.37410(16) 0.70895(9) 0.38883(7) 0.0244(3) Uani 1 1 d . . . . .
C1A C 1.0360(2) 0.46306(14) 0.28441(11) 0.0275(5) Uani 1 1 d . . . . .
H1A H 1.084869 0.487707 0.250858 0.033 Uiso 1 1 calc R U . . .
C2A C 0.8931(2) 0.48576(14) 0.29734(10) 0.0247(4) Uani 1 1 d . . . . .
H2A H 0.844990 0.525306 0.272085 0.030 Uiso 1 1 calc R U . . .
C3A C 0.8190(2) 0.45151(12) 0.34673(9) 0.0168(4) Uani 1 1 d . . . . .
C4A C 0.8903(2) 0.39139(13) 0.38122(9) 0.0195(4) Uani 1 1 d . . . . .
H4A H 0.841397 0.366012 0.414463 0.023 Uiso 1 1 calc R U . . .
C5A C 1.0330(2) 0.36777(14) 0.36764(9) 0.0231(4) Uani 1 1 d . . . . .
H5A H 1.079739 0.325825 0.391254 0.028 Uiso 1 1 calc R U . . .
C6A C 1.1072(2) 0.40506(14) 0.31996(10) 0.0244(5) Uani 1 1 d . . . . .
H6A H 1.205736 0.390789 0.311904 0.029 Uiso 1 1 calc R U . . .
C7A C 0.4590(2) 0.42595(15) 0.22097(9) 0.0257(5) Uani 1 1 d . . . . .
H7A H 0.442288 0.376460 0.198033 0.031 Uiso 1 1 calc R U . . .
C8A C 0.5466(2) 0.42279(13) 0.27220(9) 0.0211(4) Uani 1 1 d . . . . .
H8A H 0.590024 0.371161 0.283798 0.025 Uiso 1 1 calc R U . . .
C9A C 0.5717(2) 0.49426(13) 0.30681(9) 0.0171(4) Uani 1 1 d . . . . .
C10A C 0.5082(2) 0.56918(13) 0.28890(9) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.524299 0.618644 0.311936 0.027 Uiso 1 1 calc R U . . .
C11A C 0.4206(3) 0.57214(15) 0.23708(10) 0.0283(5) Uani 1 1 d . . . . .
H11A H 0.377615 0.623730 0.225114 0.034 Uiso 1 1 calc R U . . .
C12A C 0.3959(2) 0.50071(16) 0.20305(9) 0.0282(5) Uani 1 1 d . . . . .
H12A H 0.336379 0.502942 0.167832 0.034 Uiso 1 1 calc R U . . .
C13A C 0.6701(2) 0.48996(12) 0.36309(8) 0.0150(4) Uani 1 1 d . . . . .
C14A C 0.5956(2) 0.44195(11) 0.41527(8) 0.0143(4) Uani 1 1 d . . . . .
H14A H 0.660275 0.442989 0.451754 0.017 Uiso 1 1 calc R U . . .
C15A C 0.4392(2) 0.46791(11) 0.43433(8) 0.0137(4) Uani 1 1 d . . . . .
H15A H 0.388879 0.493623 0.398641 0.016 Uiso 1 1 calc R U . . .
C16A C 0.4681(2) 0.32263(11) 0.43554(8) 0.0151(4) Uani 1 1 d . . . . .
C17A C 0.3951(2) 0.24899(12) 0.40333(9) 0.0195(4) Uani 1 1 d . . . . .
H17A H 0.405169 0.254353 0.358777 0.023 Uiso 1 1 calc R U . . .
H17B H 0.290247 0.246277 0.413641 0.023 Uiso 1 1 calc R U . . .
C18A C 0.4755(3) 0.17027(14) 0.42648(12) 0.0320(5) Uani 1 1 d . . . . .
H18B H 0.408750 0.134434 0.450404 0.038 Uiso 1 1 calc R U . . .
H18A H 0.513690 0.137142 0.391990 0.038 Uiso 1 1 calc R U . . .
C19A C 0.5998(2) 0.20173(14) 0.46599(10) 0.0244(4) Uani 1 1 d . . . . .
H19A H 0.688950 0.211126 0.441677 0.029 Uiso 1 1 calc R U . . .
H19B H 0.621757 0.161620 0.499016 0.029 Uiso 1 1 calc R U . . .
C20A C 0.5408(2) 0.28404(12) 0.49123(9) 0.0194(4) Uani 1 1 d . . . . .
H20B H 0.620291 0.320130 0.506664 0.023 Uiso 1 1 calc R U . . .
H20A H 0.469432 0.274101 0.524132 0.023 Uiso 1 1 calc R U . . .
C21A C 0.4279(2) 0.52894(11) 0.48917(8) 0.0140(4) Uani 1 1 d . . . . .
C22A C 0.5021(2) 0.49342(12) 0.54539(8) 0.0171(4) Uani 1 1 d . . . . .
C23A C 0.4285(2) 0.43670(13) 0.58248(9) 0.0225(4) Uani 1 1 d . . . . .
H23A H 0.330178 0.422430 0.573885 0.027 Uiso 1 1 calc R U . . .
C24A C 0.4985(3) 0.40111(15) 0.63189(10) 0.0316(5) Uani 1 1 d . . . . .
H24A H 0.448187 0.361946 0.656691 0.038 Uiso 1 1 calc R U . . .
C25A C 0.6416(3) 0.42218(16) 0.64546(10) 0.0351(6) Uani 1 1 d . . . . .
H25A H 0.689391 0.396979 0.679040 0.042 Uiso 1 1 calc R U . . .
C26A C 0.7141(3) 0.48012(16) 0.60979(10) 0.0309(5) Uani 1 1 d . . . . .
H26A H 0.811112 0.495894 0.619526 0.037 Uiso 1 1 calc R U . . .
C27A C 0.6455(2) 0.51508(13) 0.55996(9) 0.0221(4) Uani 1 1 d . . . . .
H27A H 0.696307 0.554261 0.535367 0.027 Uiso 1 1 calc R U . . .
C28A C 0.2713(2) 0.55497(12) 0.50410(8) 0.0150(4) Uani 1 1 d . . . . .
C29A C 0.2536(2) 0.61429(13) 0.55035(9) 0.0181(4) Uani 1 1 d . . . . .
H29A H 0.336039 0.633266 0.572454 0.022 Uiso 1 1 calc R U . . .
C30A C 0.1167(2) 0.64554(13) 0.56412(9) 0.0198(4) Uani 1 1 d . . . . .
H30A H 0.106058 0.686667 0.594970 0.024 Uiso 1 1 calc R U . . .
C31A C -0.0054(2) 0.61682(13) 0.53285(9) 0.0207(4) Uani 1 1 d . . . . .
H31A H -0.099206 0.638278 0.542258 0.025 Uiso 1 1 calc R U . . .
C32A C 0.0109(2) 0.55674(13) 0.48794(9) 0.0205(4) Uani 1 1 d . . . . .
H32A H -0.072256 0.536150 0.467084 0.025 Uiso 1 1 calc R U . . .
C33A C 0.1489(2) 0.52640(12) 0.47323(9) 0.0177(4) Uani 1 1 d . . . . .
H33A H 0.159341 0.485937 0.441909 0.021 Uiso 1 1 calc R U . . .
C1X C 0.2584(2) 0.73963(13) 0.37232(9) 0.0208(4) Uani 1 1 d . . . . .
C2X C 0.2411(2) 0.77622(14) 0.31003(10) 0.0263(5) Uani 1 1 d . . . . .
H2X1 H 0.325143 0.759476 0.284651 0.032 Uiso 1 1 calc R U . . .
H2X2 H 0.240861 0.838151 0.312947 0.032 Uiso 1 1 calc R U . . .
C3X C 0.0993(2) 0.74699(15) 0.27932(10) 0.0271(5) Uani 1 1 d . . . . .
H3X1 H 0.086220 0.777859 0.240737 0.032 Uiso 1 1 calc R U . . .
H3X2 H 0.107008 0.686561 0.269619 0.032 Uiso 1 1 calc R U . . .
C4X C -0.0336(2) 0.76134(13) 0.31968(9) 0.0237(4) Uani 1 1 d . . . . .
H4X H -0.041302 0.822685 0.328425 0.028 Uiso 1 1 calc R U . . .
C5X C -0.0113(2) 0.71526(13) 0.37945(9) 0.0223(4) Uani 1 1 d . . . . .
H5X1 H -0.004279 0.654328 0.371449 0.027 Uiso 1 1 calc R U . . .
H5X2 H -0.096887 0.724772 0.405900 0.027 Uiso 1 1 calc R U . . .
H13A H 0.641(3) 0.5881(17) 0.4125(13) 0.036(7) Uiso 1 1 d . . . . .
H21A H 0.443(4) 0.636(2) 0.4515(16) 0.067(11) Uiso 1 1 d . . . . .
C6X C 0.1271(2) 0.74450(14) 0.41268(9) 0.0231(4) Uani 1 1 d . . . . .
H6X1 H 0.113785 0.803016 0.426567 0.028 Uiso 1 1 calc R U . . .
H6X2 H 0.142848 0.708964 0.448922 0.028 Uiso 1 1 calc R U . . .
C7X C -0.1740(3) 0.73310(15) 0.28886(11) 0.0314(5) Uani 1 1 d . . . . .
H7X1 H -0.170532 0.672448 0.281953 0.047 Uiso 1 1 calc R U . . .
H7X2 H -0.184443 0.762110 0.249909 0.047 Uiso 1 1 calc R U . . .
H7X3 H -0.257260 0.746595 0.314919 0.047 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
O13A C13A 1.427(2) . ?
O13A H13A 0.90(3) . ?
O14A C16A 1.419(2) . ?
O14A C14A 1.421(2) . ?
O15A C16A 1.427(2) . ?
O15A C15A 1.433(2) . ?
O21A C21A 1.448(2) . ?
O21A H21A 0.90(4) . ?
O1X C1X 1.225(3) . ?
C1A C6A 1.377(3) . ?
C1A C2A 1.391(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.395(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(3) . ?
C3A C13A 1.541(3) . ?
C4A C5A 1.396(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.384(3) . ?
C7A C8A 1.387(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(3) . ?
C9A C13A 1.536(3) . ?
C10A C11A 1.398(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.383(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.542(3) . ?
C14A C15A 1.552(3) . ?
C14A H14A 1.0000 . ?
C15A C21A 1.556(3) . ?
C15A H15A 1.0000 . ?
C16A C20A 1.527(3) . ?
C16A C17A 1.527(3) . ?
C17A C18A 1.543(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.521(3) . ?
C18A H18B 0.9900 . ?
C18A H18A 0.9900 . ?
C19A C20A 1.525(3) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20B 0.9900 . ?
C20A H20A 0.9900 . ?
C21A C22A 1.524(3) . ?
C21A C28A 1.532(3) . ?
C22A C23A 1.394(3) . ?
C22A C27A 1.398(3) . ?
C23A C24A 1.386(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.388(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.384(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.384(3) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C33A 1.390(3) . ?
C28A C29A 1.400(3) . ?
C29A C30A 1.385(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.393(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.386(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.394(3) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C1X C2X 1.500(3) . ?
C1X C6X 1.501(3) . ?
C2X C3X 1.540(3) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C4X 1.527(3) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.522(3) . ?
C4X C7X 1.525(3) . ?
C4X H4X 1.0000 . ?
C5X C6X 1.539(3) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 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
C13A O13A H13A 109.4(17) . . ?
C16A O14A C14A 106.69(13) . . ?
C16A O15A C15A 109.32(13) . . ?
C21A O21A H21A 107(2) . . ?
C6A C1A C2A 120.4(2) . . ?
C6A C1A H1A 119.8 . . ?
C2A C1A H1A 119.8 . . ?
C1A C2A C3A 121.2(2) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C4A C3A C2A 117.93(19) . . ?
C4A C3A C13A 124.42(17) . . ?
C2A C3A C13A 117.32(18) . . ?
C3A C4A C5A 120.78(19) . . ?
C3A C4A H4A 119.6 . . ?
C5A C4A H4A 119.6 . . ?
C6A C5A C4A 120.5(2) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C1A C6A C5A 119.14(19) . . ?
C1A C6A H6A 120.4 . . ?
C5A C6A H6A 120.4 . . ?
C12A C7A C8A 120.4(2) . . ?
C12A C7A H7A 119.8 . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A C9A 120.8(2) . . ?
C7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C10A C9A C8A 118.74(18) . . ?
C10A C9A C13A 121.02(18) . . ?
C8A C9A C13A 120.22(17) . . ?
C9A C10A C11A 120.2(2) . . ?
C9A C10A H10A 119.9 . . ?
C11A C10A H10A 119.9 . . ?
C12A C11A C10A 120.6(2) . . ?
C12A C11A H11A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C11A C12A C7A 119.14(19) . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A H12A 120.4 . . ?
O13A C13A C9A 111.13(15) . . ?
O13A C13A C3A 103.58(15) . . ?
C9A C13A C3A 110.53(15) . . ?
O13A C13A C14A 108.29(14) . . ?
C9A C13A C14A 111.29(15) . . ?
C3A C13A C14A 111.75(16) . . ?
O14A C14A C13A 108.23(14) . . ?
O14A C14A C15A 102.09(14) . . ?
C13A C14A C15A 118.68(15) . . ?
O14A C14A H14A 109.1 . . ?
C13A C14A H14A 109.1 . . ?
C15A C14A H14A 109.1 . . ?
O15A C15A C14A 103.64(14) . . ?
O15A C15A C21A 110.26(14) . . ?
C14A C15A C21A 116.04(15) . . ?
O15A C15A H15A 108.9 . . ?
C14A C15A H15A 108.9 . . ?
C21A C15A H15A 108.9 . . ?
O14A C16A O15A 105.25(14) . . ?
O14A C16A C20A 110.01(15) . . ?
O15A C16A C20A 114.69(15) . . ?
O14A C16A C17A 108.90(15) . . ?
O15A C16A C17A 113.17(15) . . ?
C20A C16A C17A 104.79(15) . . ?
C16A C17A C18A 105.21(16) . . ?
C16A C17A H17A 110.7 . . ?
C18A C17A H17A 110.7 . . ?
C16A C17A H17B 110.7 . . ?
C18A C17A H17B 110.7 . . ?
H17A C17A H17B 108.8 . . ?
C19A C18A C17A 106.23(17) . . ?
C19A C18A H18B 110.5 . . ?
C17A C18A H18B 110.5 . . ?
C19A C18A H18A 110.5 . . ?
C17A C18A H18A 110.5 . . ?
H18B C18A H18A 108.7 . . ?
C18A C19A C20A 103.10(17) . . ?
C18A C19A H19A 111.1 . . ?
C20A C19A H19A 111.1 . . ?
C18A C19A H19B 111.1 . . ?
C20A C19A H19B 111.1 . . ?
H19A C19A H19B 109.1 . . ?
C19A C20A C16A 102.07(16) . . ?
C19A C20A H20B 111.4 . . ?
C16A C20A H20B 111.4 . . ?
C19A C20A H20A 111.4 . . ?
C16A C20A H20A 111.4 . . ?
H20B C20A H20A 109.2 . . ?
O21A C21A C22A 107.61(15) . . ?
O21A C21A C28A 107.53(15) . . ?
C22A C21A C28A 110.26(15) . . ?
O21A C21A C15A 105.90(14) . . ?
C22A C21A C15A 111.67(15) . . ?
C28A C21A C15A 113.52(15) . . ?
C23A C22A C27A 118.83(19) . . ?
C23A C22A C21A 120.07(18) . . ?
C27A C22A C21A 121.08(18) . . ?
C24A C23A C22A 120.1(2) . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C25A 120.6(2) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C26A C25A C24A 119.7(2) . . ?
C26A C25A H25A 120.2 . . ?
C24A C25A H25A 120.2 . . ?
C27A C26A C25A 120.0(2) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C22A 120.8(2) . . ?
C26A C27A H27A 119.6 . . ?
C22A C27A H27A 119.6 . . ?
C33A C28A C29A 118.92(17) . . ?
C33A C28A C21A 124.37(17) . . ?
C29A C28A C21A 116.65(17) . . ?
C30A C29A C28A 120.53(18) . . ?
C30A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
C29A C30A C31A 120.19(18) . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A H30A 119.9 . . ?
C32A C31A C30A 119.60(18) . . ?
C32A C31A H31A 120.2 . . ?
C30A C31A H31A 120.2 . . ?
C31A C32A C33A 120.28(18) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C28A C33A C32A 120.45(18) . . ?
C28A C33A H33A 119.8 . . ?
C32A C33A H33A 119.8 . . ?
O1X C1X C2X 121.30(19) . . ?
O1X C1X C6X 122.78(19) . . ?
C2X C1X C6X 115.91(18) . . ?
C1X C2X C3X 111.97(18) . . ?
C1X C2X H2X1 109.2 . . ?
C3X C2X H2X1 109.2 . . ?
C1X C2X H2X2 109.2 . . ?
C3X C2X H2X2 109.2 . . ?
H2X1 C2X H2X2 107.9 . . ?
C4X C3X C2X 111.97(18) . . ?
C4X C3X H3X1 109.2 . . ?
C2X C3X H3X1 109.2 . . ?
C4X C3X H3X2 109.2 . . ?
C2X C3X H3X2 109.2 . . ?
H3X1 C3X H3X2 107.9 . . ?
C5X C4X C7X 110.89(18) . . ?
C5X C4X C3X 108.91(18) . . ?
C7X C4X C3X 111.81(18) . . ?
C5X C4X H4X 108.4 . . ?
C7X C4X H4X 108.4 . . ?
C3X C4X H4X 108.4 . . ?
C4X C5X C6X 112.12(18) . . ?
C4X C5X H5X1 109.2 . . ?
C6X C5X H5X1 109.2 . . ?
C4X C5X H5X2 109.2 . . ?
C6X C5X H5X2 109.2 . . ?
H5X1 C5X H5X2 107.9 . . ?
C1X C6X C5X 111.45(17) . . ?
C1X C6X H6X1 109.3 . . ?
C5X C6X H6X1 109.3 . . ?
C1X C6X H6X2 109.3 . . ?
C5X C6X H6X2 109.3 . . ?
H6X1 C6X H6X2 108.0 . . ?
C4X C7X H7X1 109.5 . . ?
C4X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C4X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 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
C6A C1A C2A C3A 0.8(3) . . . . ?
C1A C2A C3A C4A -2.6(3) . . . . ?
C1A C2A C3A C13A 171.06(19) . . . . ?
C2A C3A C4A C5A 1.6(3) . . . . ?
C13A C3A C4A C5A -171.53(18) . . . . ?
C3A C4A C5A C6A 1.1(3) . . . . ?
C2A C1A C6A C5A 1.9(3) . . . . ?
C4A C5A C6A C1A -2.9(3) . . . . ?
C12A C7A C8A C9A 0.6(3) . . . . ?
C7A C8A C9A C10A -0.5(3) . . . . ?
C7A C8A C9A C13A -179.41(18) . . . . ?
C8A C9A C10A C11A 0.2(3) . . . . ?
C13A C9A C10A C11A 179.09(19) . . . . ?
C9A C10A C11A C12A 0.1(3) . . . . ?
C10A C11A C12A C7A 0.0(3) . . . . ?
C8A C7A C12A C11A -0.4(3) . . . . ?
C10A C9A C13A O13A -11.3(2) . . . . ?
C8A C9A C13A O13A 167.64(17) . . . . ?
C10A C9A C13A C3A -125.70(19) . . . . ?
C8A C9A C13A C3A 53.2(2) . . . . ?
C10A C9A C13A C14A 109.5(2) . . . . ?
C8A C9A C13A C14A -71.6(2) . . . . ?
C4A C3A C13A O13A 105.3(2) . . . . ?
C2A C3A C13A O13A -67.9(2) . . . . ?
C4A C3A C13A C9A -135.64(19) . . . . ?
C2A C3A C13A C9A 51.2(2) . . . . ?
C4A C3A C13A C14A -11.1(3) . . . . ?
C2A C3A C13A C14A 175.69(17) . . . . ?
C16A O14A C14A C13A -161.73(14) . . . . ?
C16A O14A C14A C15A -35.77(17) . . . . ?
O13A C13A C14A O14A -173.24(14) . . . . ?
C9A C13A C14A O14A 64.33(19) . . . . ?
C3A C13A C14A O14A -59.78(19) . . . . ?
O13A C13A C14A C15A 71.2(2) . . . . ?
C9A C13A C14A C15A -51.2(2) . . . . ?
C3A C13A C14A C15A -175.34(15) . . . . ?
C16A O15A C15A C14A -3.76(18) . . . . ?
C16A O15A C15A C21A -128.59(15) . . . . ?
O14A C14A C15A O15A 23.81(17) . . . . ?
C13A C14A C15A O15A 142.62(15) . . . . ?
O14A C14A C15A C21A 144.82(15) . . . . ?
C13A C14A C15A C21A -96.38(19) . . . . ?
C14A O14A C16A O15A 34.51(17) . . . . ?
C14A O14A C16A C20A -89.54(17) . . . . ?
C14A O14A C16A C17A 156.14(15) . . . . ?
C15A O15A C16A O14A -17.97(18) . . . . ?
C15A O15A C16A C20A 103.07(18) . . . . ?
C15A O15A C16A C17A -136.77(16) . . . . ?
O14A C16A C17A C18A 96.48(19) . . . . ?
O15A C16A C17A C18A -146.85(17) . . . . ?
C20A C16A C17A C18A -21.2(2) . . . . ?
C16A C17A C18A C19A -5.3(2) . . . . ?
C17A C18A C19A C20A 29.6(2) . . . . ?
C18A C19A C20A C16A -42.5(2) . . . . ?
O14A C16A C20A C19A -77.38(18) . . . . ?
O15A C16A C20A C19A 164.23(16) . . . . ?
C17A C16A C20A C19A 39.53(19) . . . . ?
O15A C15A C21A O21A 177.29(14) . . . . ?
C14A C15A C21A O21A 59.90(19) . . . . ?
O15A C15A C21A C22A 60.43(19) . . . . ?
C14A C15A C21A C22A -57.0(2) . . . . ?
O15A C15A C21A C28A -64.96(19) . . . . ?
C14A C15A C21A C28A 177.65(15) . . . . ?
O21A C21A C22A C23A 161.56(16) . . . . ?
C28A C21A C22A C23A 44.6(2) . . . . ?
C15A C21A C22A C23A -82.6(2) . . . . ?
O21A C21A C22A C27A -20.1(2) . . . . ?
C28A C21A C22A C27A -137.06(18) . . . . ?
C15A C21A C22A C27A 95.8(2) . . . . ?
C27A C22A C23A C24A -1.7(3) . . . . ?
C21A C22A C23A C24A 176.72(18) . . . . ?
C22A C23A C24A C25A 0.8(3) . . . . ?
C23A C24A C25A C26A 0.9(3) . . . . ?
C24A C25A C26A C27A -1.7(3) . . . . ?
C25A C26A C27A C22A 0.8(3) . . . . ?
C23A C22A C27A C26A 0.9(3) . . . . ?
C21A C22A C27A C26A -177.52(18) . . . . ?
O21A C21A C28A C33A 118.11(19) . . . . ?
C22A C21A C28A C33A -124.8(2) . . . . ?
C15A C21A C28A C33A 1.3(3) . . . . ?
O21A C21A C28A C29A -59.0(2) . . . . ?
C22A C21A C28A C29A 58.0(2) . . . . ?
C15A C21A C28A C29A -175.80(16) . . . . ?
C33A C28A C29A C30A -1.6(3) . . . . ?
C21A C28A C29A C30A 175.73(18) . . . . ?
C28A C29A C30A C31A 1.4(3) . . . . ?
C29A C30A C31A C32A 0.1(3) . . . . ?
C30A C31A C32A C33A -1.3(3) . . . . ?
C29A C28A C33A C32A 0.3(3) . . . . ?
C21A C28A C33A C32A -176.73(19) . . . . ?
C31A C32A C33A C28A 1.1(3) . . . . ?
O1X C1X C2X C3X 133.8(2) . . . . ?
C6X C1X C2X C3X -47.2(3) . . . . ?
C1X C2X C3X C4X 52.0(3) . . . . ?
C2X C3X C4X C5X -57.7(2) . . . . ?
C2X C3X C4X C7X 179.44(18) . . . . ?
C7X C4X C5X C6X -178.14(18) . . . . ?
C3X C4X C5X C6X 58.4(2) . . . . ?
O1X C1X C6X C5X -133.5(2) . . . . ?
C2X C1X C6X C5X 47.6(2) . . . . ?
C4X C5X C6X C1X -53.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O21A H21A O1X 0.90(4) 1.91(4) 2.759(2) 157(3) . yes
O13A H13A O21A 0.90(3) 1.81(3) 2.706(2) 171(3) . yes

_refine_diff_density_max         0.333
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_IX
_database_code_depnum_ccdc_archive 'CCDC 2480004'
loop_
_audit_author_name
_audit_author_address
'Hana Bawa'
;UCT
South Africa
;
_audit_update_record             
;
2025-08-12 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H46 O5'
_chemical_formula_weight         618.78

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.324(2)
_cell_length_b                   15.978(4)
_cell_length_c                   22.244(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3314.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9119
_cell_measurement_theta_min      2.709
_cell_measurement_theta_max      28.19

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   0.932
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_reflns_number            91602
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.368
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8237
_reflns_number_gt                7856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+0.6322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8237
_refine_ls_number_parameters     424
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O13A O 0.49280(11) 0.60411(6) 0.47329(5) 0.0163(2) Uani 1 1 d D . . . .
O14A O 0.35972(11) 0.39088(6) 0.44887(5) 0.0154(2) Uani 1 1 d . . . . .
O15A O 0.56532(11) 0.35848(6) 0.39822(5) 0.0154(2) Uani 1 1 d . . . . .
O22A O 0.68257(12) 0.57471(7) 0.38281(5) 0.0179(2) Uani 1 1 d D . . . .
O1X O 0.36180(14) 0.71032(7) 0.39094(6) 0.0248(3) Uani 1 1 d . . . . .
C1A C 0.10422(18) 0.64333(10) 0.56335(7) 0.0202(3) Uani 1 1 d . . . . .
H1A H 0.092101 0.683657 0.594326 0.024 Uiso 1 1 calc R U . . .
C2A C 0.23965(17) 0.61293(10) 0.54993(7) 0.0176(3) Uani 1 1 d . . . . .
H2A H 0.319849 0.631734 0.572547 0.021 Uiso 1 1 calc R U . . .
C3A C 0.26009(16) 0.55496(9) 0.50357(6) 0.0139(3) Uani 1 1 d . . . . .
C4A C 0.14119(16) 0.52679(9) 0.47172(7) 0.0165(3) Uani 1 1 d . . . . .
H4A H 0.153312 0.487260 0.440225 0.020 Uiso 1 1 calc R U . . .
C5A C 0.00424(17) 0.55612(10) 0.48566(7) 0.0194(3) Uani 1 1 d . . . . .
H5A H -0.076568 0.536155 0.463958 0.023 Uiso 1 1 calc R U . . .
C6A C -0.01388(17) 0.61454(10) 0.53127(7) 0.0203(3) Uani 1 1 d . . . . .
H6A H -0.107041 0.634840 0.540560 0.024 Uiso 1 1 calc R U . . .
C7A C 0.4730(2) 0.39657(12) 0.62981(7) 0.0267(4) Uani 1 1 d . . . . .
H7A H 0.421163 0.356626 0.652806 0.032 Uiso 1 1 calc R U . . .
C8A C 0.40954(18) 0.43380(10) 0.57986(7) 0.0199(3) Uani 1 1 d . . . . .
H8A H 0.314156 0.419297 0.569050 0.024 Uiso 1 1 calc R U . . .
C9A C 0.48473(17) 0.49214(9) 0.54557(6) 0.0158(3) Uani 1 1 d . . . . .
C10A C 0.62434(17) 0.51324(10) 0.56246(7) 0.0206(3) Uani 1 1 d . . . . .
H10A H 0.676889 0.552936 0.539525 0.025 Uiso 1 1 calc R U . . .
C11A C 0.68693(19) 0.47638(12) 0.61276(8) 0.0280(4) Uani 1 1 d . . . . .
H11A H 0.781541 0.491575 0.624249 0.034 Uiso 1 1 calc R U . . .
C12A C 0.6122(2) 0.41790(12) 0.64601(8) 0.0301(4) Uani 1 1 d . . . . .
H12A H 0.655953 0.392264 0.679907 0.036 Uiso 1 1 calc R U . . .
C13A C 0.41502(16) 0.52928(9) 0.48953(6) 0.0135(3) Uani 1 1 d . . . . .
C14A C 0.42764(15) 0.46875(9) 0.43493(6) 0.0133(3) Uani 1 1 d . . . . .
H14A H 0.378494 0.494451 0.399491 0.016 Uiso 1 1 calc R U . . .
C15A C 0.58193(16) 0.44335(9) 0.41657(6) 0.0138(3) Uani 1 1 d . . . . .
H15A H 0.646245 0.446036 0.452494 0.017 Uiso 1 1 calc R U . . .
C16A C 0.44888(15) 0.32233(9) 0.43037(7) 0.0136(3) Uani 1 1 d . . . . .
C17A C 0.50428(17) 0.27406(9) 0.48486(7) 0.0171(3) Uani 1 1 d . . . . .
H17A H 0.422161 0.255357 0.509663 0.021 Uiso 1 1 calc R U . . .
H17B H 0.564716 0.311361 0.509787 0.021 Uiso 1 1 calc R U . . .
C18A C 0.59230(17) 0.19784(10) 0.46523(7) 0.0194(3) Uani 1 1 d . . . . .
H18A H 0.680701 0.216984 0.444765 0.023 Uiso 1 1 calc R U . . .
H18B H 0.620925 0.165318 0.501156 0.023 Uiso 1 1 calc R U . . .
C19A C 0.50679(18) 0.14163(10) 0.42273(8) 0.0212(3) Uani 1 1 d . . . . .
H19A H 0.567264 0.094041 0.409693 0.025 Uiso 1 1 calc R U . . .
H19B H 0.422236 0.118798 0.444071 0.025 Uiso 1 1 calc R U . . .
C20A C 0.45757(17) 0.19112(10) 0.36785(7) 0.0189(3) Uani 1 1 d . . . . .
H20A H 0.400626 0.154403 0.341107 0.023 Uiso 1 1 calc R U . . .
H20B H 0.542263 0.210991 0.345119 0.023 Uiso 1 1 calc R U . . .
C21A C 0.36645(16) 0.26614(9) 0.38716(7) 0.0170(3) Uani 1 1 d . . . . .
H21A H 0.338347 0.298783 0.351216 0.020 Uiso 1 1 calc R U . . .
H21B H 0.277847 0.245953 0.406936 0.020 Uiso 1 1 calc R U . . .
C22A C 0.65163(16) 0.49108(9) 0.36370(6) 0.0140(3) Uani 1 1 d . . . . .
C23A C 0.55325(16) 0.49073(10) 0.30857(7) 0.0159(3) Uani 1 1 d . . . . .
C24A C 0.53994(17) 0.41869(10) 0.27347(7) 0.0198(3) Uani 1 1 d . . . . .
H24A H 0.592697 0.369939 0.283899 0.024 Uiso 1 1 calc R U . . .
C25A C 0.45035(19) 0.41733(12) 0.22336(8) 0.0254(4) Uani 1 1 d . . . . .
H25A H 0.443295 0.368052 0.199646 0.031 Uiso 1 1 calc R U . . .
C26A C 0.37142(19) 0.48775(13) 0.20801(7) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.309521 0.486751 0.174095 0.033 Uiso 1 1 calc R U . . .
C27A C 0.38360(19) 0.55946(12) 0.24251(8) 0.0262(4) Uani 1 1 d . . . . .
H27A H 0.329470 0.607746 0.232201 0.031 Uiso 1 1 calc R U . . .
C28A C 0.47469(17) 0.56157(10) 0.29232(7) 0.0200(3) Uani 1 1 d . . . . .
H28A H 0.483222 0.611468 0.315270 0.024 Uiso 1 1 calc R U . . .
C29A C 0.79944(16) 0.45520(9) 0.34704(7) 0.0151(3) Uani 1 1 d . . . . .
C30A C 0.86750(18) 0.49018(10) 0.29713(7) 0.0217(3) Uani 1 1 d . . . . .
H30A H 0.816799 0.528879 0.272648 0.026 Uiso 1 1 calc R U . . .
C31A C 1.00802(19) 0.46948(11) 0.28257(8) 0.0241(3) Uani 1 1 d . . . . .
H31A H 1.052977 0.494531 0.248735 0.029 Uiso 1 1 calc R U . . .
C32A C 1.08236(17) 0.41237(10) 0.31740(7) 0.0209(3) Uani 1 1 d . . . . .
H32A H 1.179342 0.399223 0.308328 0.025 Uiso 1 1 calc R U . . .
C33A C 1.01419(18) 0.37444(10) 0.36566(7) 0.0208(3) Uani 1 1 d . . . . .
H33A H 1.063468 0.333444 0.388687 0.025 Uiso 1 1 calc R U . . .
C34A C 0.87343(17) 0.39616(10) 0.38062(7) 0.0176(3) Uani 1 1 d . . . . .
H34A H 0.828090 0.370288 0.414044 0.021 Uiso 1 1 calc R U . . .
C1X C 0.24848(19) 0.74021(10) 0.37371(8) 0.0215(3) Uani 1 1 d . . . . .
C2X C 0.2325(2) 0.77569(12) 0.31135(8) 0.0284(4) Uani 1 1 d . . . . .
H2X1 H 0.314990 0.757657 0.286508 0.034 Uiso 1 1 calc R U . . .
H2X2 H 0.234148 0.837563 0.313604 0.034 Uiso 1 1 calc R U . . .
C3X C 0.0932(2) 0.74763(12) 0.28101(8) 0.0286(4) Uani 1 1 d . . . . .
H3X1 H 0.081381 0.778423 0.242707 0.034 Uiso 1 1 calc R U . . .
H3X2 H 0.099635 0.687224 0.271484 0.034 Uiso 1 1 calc R U . . .
C4X C -0.03810(19) 0.76296(10) 0.32071(8) 0.0238(3) Uani 1 1 d . . . . .
H014 H -0.044509 0.824291 0.329268 0.029 Uiso 1 1 calc R U . . .
C5X C -0.01814(19) 0.71687(10) 0.38025(8) 0.0224(3) Uani 1 1 d . . . . .
H5X1 H -0.012645 0.655947 0.372477 0.027 Uiso 1 1 calc R U . . .
H5X2 H -0.102468 0.727236 0.406242 0.027 Uiso 1 1 calc R U . . .
C6X C 0.11839(19) 0.74512(10) 0.41329(7) 0.0229(3) Uani 1 1 d . . . . .
H6X1 H 0.105868 0.803470 0.427316 0.028 Uiso 1 1 calc R U . . .
H6X2 H 0.133107 0.709290 0.449075 0.028 Uiso 1 1 calc R U . . .
C7X C -0.1770(2) 0.73561(12) 0.28994(9) 0.0325(4) Uani 1 1 d . . . . .
H7X1 H -0.173482 0.675310 0.282024 0.049 Uiso 1 1 calc R U . . .
H7X2 H -0.187860 0.765873 0.251892 0.049 Uiso 1 1 calc R U . . .
H7X3 H -0.258645 0.748117 0.316179 0.049 Uiso 1 1 calc R U . . .
H22A H 0.617(2) 0.5904(14) 0.4146(7) 0.039(6) Uiso 1 1 d D . . . .
H13A H 0.428(2) 0.6416(13) 0.4514(10) 0.052(8) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13A C13A 1.4443(17) . ?
O13A H13A 0.979(3) . ?
O14A C14A 1.4301(17) . ?
O14A C16A 1.4353(17) . ?
O15A C16A 1.4226(17) . ?
O15A C15A 1.4246(17) . ?
O22A C22A 1.4317(17) . ?
O22A H22A 0.969(3) . ?
O1X C1X 1.221(2) . ?
C1A C2A 1.386(2) . ?
C1A C6A 1.391(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.399(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(2) . ?
C3A C13A 1.534(2) . ?
C4A C5A 1.395(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C12A 1.390(3) . ?
C7A C8A 1.392(2) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.394(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.396(2) . ?
C9A C13A 1.526(2) . ?
C10A C11A 1.393(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.380(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.5571(19) . ?
C14A C15A 1.550(2) . ?
C14A H14A 1.0000 . ?
C15A C22A 1.545(2) . ?
C15A H15A 1.0000 . ?
C16A C21A 1.523(2) . ?
C16A C17A 1.527(2) . ?
C17A C18A 1.532(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A C19A 1.529(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.525(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.531(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.531(2) . ?
C22A C29A 1.538(2) . ?
C23A C28A 1.396(2) . ?
C23A C24A 1.396(2) . ?
C24A C25A 1.393(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.384(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.397(2) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C34A 1.387(2) . ?
C29A C30A 1.396(2) . ?
C30A C31A 1.390(2) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.383(2) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.387(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.398(2) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C1X C6X 1.501(2) . ?
C1X C2X 1.506(2) . ?
C2X C3X 1.531(3) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C4X 1.529(3) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X C5X 1.527(2) . ?
C4X C7X 1.529(3) . ?
C4X H014 1.0000 . ?
C5X C6X 1.538(2) . ?
C5X H5X1 0.9900 . ?
C5X H5X2 0.9900 . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C7X H7X1 0.9800 . ?
C7X H7X2 0.9800 . ?
C7X H7X3 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
C13A O13A H13A 108.8(16) . . ?
C14A O14A C16A 110.20(10) . . ?
C16A O15A C15A 108.99(11) . . ?
C22A O22A H22A 109.3(14) . . ?
C2A C1A C6A 119.68(14) . . ?
C2A C1A H1A 120.2 . . ?
C6A C1A H1A 120.2 . . ?
C1A C2A C3A 121.00(15) . . ?
C1A C2A H2A 119.5 . . ?
C3A C2A H2A 119.5 . . ?
C4A C3A C2A 118.77(14) . . ?
C4A C3A C13A 124.10(13) . . ?
C2A C3A C13A 117.09(13) . . ?
C3A C4A C5A 120.52(14) . . ?
C3A C4A H4A 119.7 . . ?
C5A C4A H4A 119.7 . . ?
C6A C5A C4A 119.96(15) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.06(15) . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C12A C7A C8A 119.94(17) . . ?
C12A C7A H7A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A C9A 120.58(16) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C10A 118.90(14) . . ?
C8A C9A C13A 119.53(14) . . ?
C10A C9A C13A 121.54(14) . . ?
C11A C10A C9A 120.32(16) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C12A C11A C10A 120.36(17) . . ?
C12A C11A H11A 119.8 . . ?
C10A C11A H11A 119.8 . . ?
C11A C12A C7A 119.90(16) . . ?
C11A C12A H12A 120.1 . . ?
C7A C12A H12A 120.1 . . ?
O13A C13A C9A 108.20(12) . . ?
O13A C13A C3A 107.61(11) . . ?
C9A C13A C3A 109.81(12) . . ?
O13A C13A C14A 106.33(11) . . ?
C9A C13A C14A 111.31(12) . . ?
C3A C13A C14A 113.33(12) . . ?
O14A C14A C15A 103.91(11) . . ?
O14A C14A C13A 109.74(11) . . ?
C15A C14A C13A 116.00(12) . . ?
O14A C14A H14A 109.0 . . ?
C15A C14A H14A 109.0 . . ?
C13A C14A H14A 109.0 . . ?
O15A C15A C22A 107.30(11) . . ?
O15A C15A C14A 102.93(11) . . ?
C22A C15A C14A 117.51(12) . . ?
O15A C15A H15A 109.6 . . ?
C22A C15A H15A 109.6 . . ?
C14A C15A H15A 109.6 . . ?
O15A C16A O14A 106.04(11) . . ?
O15A C16A C21A 107.89(12) . . ?
O14A C16A C21A 109.77(12) . . ?
O15A C16A C17A 110.24(12) . . ?
O14A C16A C17A 110.73(12) . . ?
C21A C16A C17A 111.96(12) . . ?
C16A C17A C18A 110.88(12) . . ?
C16A C17A H17A 109.5 . . ?
C18A C17A H17A 109.5 . . ?
C16A C17A H17B 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 108.1 . . ?
C19A C18A C17A 111.34(13) . . ?
C19A C18A H18A 109.4 . . ?
C17A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C17A C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
C20A C19A C18A 110.32(13) . . ?
C20A C19A H19A 109.6 . . ?
C18A C19A H19A 109.6 . . ?
C20A C19A H19B 109.6 . . ?
C18A C19A H19B 109.6 . . ?
H19A C19A H19B 108.1 . . ?
C19A C20A C21A 110.39(13) . . ?
C19A C20A H20A 109.6 . . ?
C21A C20A H20A 109.6 . . ?
C19A C20A H20B 109.6 . . ?
C21A C20A H20B 109.6 . . ?
H20A C20A H20B 108.1 . . ?
C16A C21A C20A 111.01(12) . . ?
C16A C21A H21A 109.4 . . ?
C20A C21A H21A 109.4 . . ?
C16A C21A H21B 109.4 . . ?
C20A C21A H21B 109.4 . . ?
H21A C21A H21B 108.0 . . ?
O22A C22A C23A 111.22(12) . . ?
O22A C22A C29A 103.82(11) . . ?
C23A C22A C29A 110.03(12) . . ?
O22A C22A C15A 108.62(11) . . ?
C23A C22A C15A 110.84(12) . . ?
C29A C22A C15A 112.11(12) . . ?
C28A C23A C24A 118.49(15) . . ?
C28A C23A C22A 121.25(14) . . ?
C24A C23A C22A 120.27(13) . . ?
C25A C24A C23A 120.90(16) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C26A C25A C24A 120.17(16) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C27A C26A C25A 119.44(16) . . ?
C27A C26A H26A 120.3 . . ?
C25A C26A H26A 120.3 . . ?
C26A C27A C28A 120.66(16) . . ?
C26A C27A H27A 119.7 . . ?
C28A C27A H27A 119.7 . . ?
C23A C28A C27A 120.34(16) . . ?
C23A C28A H28A 119.8 . . ?
C27A C28A H28A 119.8 . . ?
C34A C29A C30A 118.33(14) . . ?
C34A C29A C22A 124.72(14) . . ?
C30A C29A C22A 116.73(13) . . ?
C31A C30A C29A 121.26(15) . . ?
C31A C30A H30A 119.4 . . ?
C29A C30A H30A 119.4 . . ?
C32A C31A C30A 119.93(15) . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 119.47(15) . . ?
C31A C32A H32A 120.3 . . ?
C33A C32A H32A 120.3 . . ?
C32A C33A C34A 120.40(15) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 120.51(15) . . ?
C29A C34A H34A 119.7 . . ?
C33A C34A H34A 119.7 . . ?
O1X C1X C6X 122.39(15) . . ?
O1X C1X C2X 121.46(16) . . ?
C6X C1X C2X 116.15(15) . . ?
C1X C2X C3X 112.32(15) . . ?
C1X C2X H2X1 109.1 . . ?
C3X C2X H2X1 109.1 . . ?
C1X C2X H2X2 109.1 . . ?
C3X C2X H2X2 109.1 . . ?
H2X1 C2X H2X2 107.9 . . ?
C4X C3X C2X 112.19(15) . . ?
C4X C3X H3X1 109.2 . . ?
C2X C3X H3X1 109.2 . . ?
C4X C3X H3X2 109.2 . . ?
C2X C3X H3X2 109.2 . . ?
H3X1 C3X H3X2 107.9 . . ?
C5X C4X C7X 110.72(15) . . ?
C5X C4X C3X 109.03(14) . . ?
C7X C4X C3X 111.95(15) . . ?
C5X C4X H014 108.3 . . ?
C7X C4X H014 108.3 . . ?
C3X C4X H014 108.3 . . ?
C4X C5X C6X 111.96(14) . . ?
C4X C5X H5X1 109.2 . . ?
C6X C5X H5X1 109.2 . . ?
C4X C5X H5X2 109.2 . . ?
C6X C5X H5X2 109.2 . . ?
H5X1 C5X H5X2 107.9 . . ?
C1X C6X C5X 111.92(14) . . ?
C1X C6X H6X1 109.2 . . ?
C5X C6X H6X1 109.2 . . ?
C1X C6X H6X2 109.2 . . ?
C5X C6X H6X2 109.2 . . ?
H6X1 C6X H6X2 107.9 . . ?
C4X C7X H7X1 109.5 . . ?
C4X C7X H7X2 109.5 . . ?
H7X1 C7X H7X2 109.5 . . ?
C4X C7X H7X3 109.5 . . ?
H7X1 C7X H7X3 109.5 . . ?
H7X2 C7X H7X3 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
C6A C1A C2A C3A 1.5(2) . . . . ?
C1A C2A C3A C4A -1.3(2) . . . . ?
C1A C2A C3A C13A 176.22(14) . . . . ?
C2A C3A C4A C5A 0.2(2) . . . . ?
C13A C3A C4A C5A -177.09(14) . . . . ?
C3A C4A C5A C6A 0.6(2) . . . . ?
C4A C5A C6A C1A -0.5(2) . . . . ?
C2A C1A C6A C5A -0.6(2) . . . . ?
C12A C7A C8A C9A 0.3(2) . . . . ?
C7A C8A C9A C10A -0.6(2) . . . . ?
C7A C8A C9A C13A 177.45(14) . . . . ?
C8A C9A C10A C11A 0.0(2) . . . . ?
C13A C9A C10A C11A -177.96(14) . . . . ?
C9A C10A C11A C12A 0.8(2) . . . . ?
C10A C11A C12A C7A -1.0(3) . . . . ?
C8A C7A C12A C11A 0.5(3) . . . . ?
C8A C9A C13A O13A 162.73(13) . . . . ?
C10A C9A C13A O13A -19.30(18) . . . . ?
C8A C9A C13A C3A 45.54(18) . . . . ?
C10A C9A C13A C3A -136.48(14) . . . . ?
C8A C9A C13A C14A -80.79(17) . . . . ?
C10A C9A C13A C14A 97.19(16) . . . . ?
C4A C3A C13A O13A 118.06(15) . . . . ?
C2A C3A C13A O13A -59.32(17) . . . . ?
C4A C3A C13A C9A -124.38(15) . . . . ?
C2A C3A C13A C9A 58.24(17) . . . . ?
C4A C3A C13A C14A 0.8(2) . . . . ?
C2A C3A C13A C14A -176.58(13) . . . . ?
C16A O14A C14A C15A -10.35(14) . . . . ?
C16A O14A C14A C13A -135.01(12) . . . . ?
O13A C13A C14A O14A 176.78(11) . . . . ?
C9A C13A C14A O14A 59.15(15) . . . . ?
C3A C13A C14A O14A -65.21(15) . . . . ?
O13A C13A C14A C15A 59.44(15) . . . . ?
C9A C13A C14A C15A -58.19(16) . . . . ?
C3A C13A C14A C15A 177.45(12) . . . . ?
C16A O15A C15A C22A -153.41(11) . . . . ?
C16A O15A C15A C14A -28.80(14) . . . . ?
O14A C14A C15A O15A 23.43(14) . . . . ?
C13A C14A C15A O15A 143.97(12) . . . . ?
O14A C14A C15A C22A 141.06(12) . . . . ?
C13A C14A C15A C22A -98.41(15) . . . . ?
C15A O15A C16A O14A 23.17(14) . . . . ?
C15A O15A C16A C21A 140.73(12) . . . . ?
C15A O15A C16A C17A -96.73(13) . . . . ?
C14A O14A C16A O15A -6.83(14) . . . . ?
C14A O14A C16A C21A -123.12(13) . . . . ?
C14A O14A C16A C17A 112.76(13) . . . . ?
O15A C16A C17A C18A -66.28(15) . . . . ?
O14A C16A C17A C18A 176.70(12) . . . . ?
C21A C16A C17A C18A 53.84(16) . . . . ?
C16A C17A C18A C19A -54.89(17) . . . . ?
C17A C18A C19A C20A 57.32(18) . . . . ?
C18A C19A C20A C21A -58.05(17) . . . . ?
O15A C16A C21A C20A 66.32(15) . . . . ?
O14A C16A C21A C20A -178.56(12) . . . . ?
C17A C16A C21A C20A -55.16(16) . . . . ?
C19A C20A C21A C16A 57.03(17) . . . . ?
O15A C15A C22A O22A -174.43(11) . . . . ?
C14A C15A C22A O22A 70.32(15) . . . . ?
O15A C15A C22A C23A 63.09(15) . . . . ?
C14A C15A C22A C23A -52.16(16) . . . . ?
O15A C15A C22A C29A -60.29(15) . . . . ?
C14A C15A C22A C29A -175.54(12) . . . . ?
O22A C22A C23A C28A -17.05(19) . . . . ?
C29A C22A C23A C28A -131.53(14) . . . . ?
C15A C22A C23A C28A 103.90(16) . . . . ?
O22A C22A C23A C24A 163.24(13) . . . . ?
C29A C22A C23A C24A 48.76(18) . . . . ?
C15A C22A C23A C24A -75.81(17) . . . . ?
C28A C23A C24A C25A 0.0(2) . . . . ?
C22A C23A C24A C25A 179.70(14) . . . . ?
C23A C24A C25A C26A -0.7(2) . . . . ?
C24A C25A C26A C27A 0.6(3) . . . . ?
C25A C26A C27A C28A 0.2(3) . . . . ?
C24A C23A C28A C27A 0.9(2) . . . . ?
C22A C23A C28A C27A -178.84(14) . . . . ?
C26A C27A C28A C23A -1.0(2) . . . . ?
O22A C22A C29A C34A 107.39(16) . . . . ?
C23A C22A C29A C34A -133.51(15) . . . . ?
C15A C22A C29A C34A -9.7(2) . . . . ?
O22A C22A C29A C30A -67.16(16) . . . . ?
C23A C22A C29A C30A 51.95(18) . . . . ?
C15A C22A C29A C30A 175.79(13) . . . . ?
C34A C29A C30A C31A -2.7(2) . . . . ?
C22A C29A C30A C31A 172.18(15) . . . . ?
C29A C30A C31A C32A 0.9(3) . . . . ?
C30A C31A C32A C33A 1.8(3) . . . . ?
C31A C32A C33A C34A -2.6(2) . . . . ?
C30A C29A C34A C33A 1.9(2) . . . . ?
C22A C29A C34A C33A -172.55(14) . . . . ?
C32A C33A C34A C29A 0.7(2) . . . . ?
O1X C1X C2X C3X 135.19(17) . . . . ?
C6X C1X C2X C3X -45.8(2) . . . . ?
C1X C2X C3X C4X 51.3(2) . . . . ?
C2X C3X C4X C5X -57.69(19) . . . . ?
C2X C3X C4X C7X 179.45(15) . . . . ?
C7X C4X C5X C6X -178.18(14) . . . . ?
C3X C4X C5X C6X 58.23(18) . . . . ?
O1X C1X C6X C5X -134.76(16) . . . . ?
C2X C1X C6X C5X 46.21(19) . . . . ?
C4X C5X C6X C1X -52.42(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O13A H13A O1X 0.979(3) 1.844(10) 2.7799(17) 159(2) . yes
O22A H22A O13A 0.969(3) 1.758(5) 2.7207(16) 172(2) . yes

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.038

