# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_s16sel1
_database_code_depnum_ccdc_archive 'CCDC 2421193'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H66 O12, 0.15(C2 H6 O)'
_chemical_formula_sum            'C52.30 H66.90 O12.15'
_chemical_formula_weight         889.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.61370(10)
_cell_length_b                   16.68850(10)
_cell_length_c                   23.7719(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5004.07(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28458
_cell_measurement_theta_min      3.2200
_cell_measurement_theta_max      73.0070

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_T_min  0.71916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            57209
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         73.128
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9957
_reflns_number_gt                9387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000

_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/3 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The EtOH solvent molecule was refined with an occupation factor of only 15%
which meant that the OH hydrogen atom could not be located in the difference Forier map
and the OH H-atom had to be placed onto a calculated position.
One i-pr group is disordered over two sites in the ratio 82:18. 
The disordered atoms have been refined with ADP restraints.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.5877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3977 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9957
_refine_ls_number_parameters     634
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.027
_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
O1 O 0.24904(12) 0.56543(10) 0.32085(6) 0.0421(3) Uani 1 1 d . . . . .
O2 O -0.22873(17) 0.43443(17) 0.40356(9) 0.0832(7) Uani 1 1 d . . . . .
O3 O -0.24050(13) 0.40149(11) 0.31312(8) 0.0542(4) Uani 1 1 d . . . . .
O4 O -0.06390(11) 0.40119(7) 0.24723(5) 0.0335(3) Uani 1 1 d . . . . .
O5 O -0.13322(15) 0.50428(9) 0.19762(7) 0.0492(4) Uani 1 1 d . . . . .
O6 O -0.11836(13) 0.37762(8) 0.16422(6) 0.0445(4) Uani 1 1 d . . . . .
O7 O 0.06520(12) 0.63820(8) 0.24903(6) 0.0415(3) Uani 1 1 d . . . . .
O8 O 0.37087(14) 0.38379(11) 0.10314(7) 0.0516(4) Uani 1 1 d . . . . .
O9 O 0.30643(14) 0.29700(10) 0.16643(6) 0.0493(4) Uani 1 1 d . . . . .
O10 O 0.17678(10) 0.34538(7) 0.25031(5) 0.0293(2) Uani 1 1 d . . . . .
O11 O 0.33282(13) 0.36456(10) 0.29511(7) 0.0504(4) Uani 1 1 d . . . . .
O12 O 0.22774(12) 0.25729(8) 0.30912(6) 0.0419(3) Uani 1 1 d . . . . .
C1 C 0.4138(2) 0.5759(3) 0.27650(12) 0.0774(10) Uani 1 1 d . . . . .
H1A H 0.489384 0.587381 0.281758 0.116 Uiso 1 1 calc R U . . .
H1B H 0.384797 0.611695 0.247685 0.116 Uiso 1 1 calc R U . . .
H1C H 0.405017 0.520109 0.264505 0.116 Uiso 1 1 calc R U . . .
C2 C 0.35572(19) 0.5890(2) 0.33134(10) 0.0599(7) Uani 1 1 d . . . . .
H2A H 0.387186 0.555972 0.361635 0.072 Uiso 1 1 calc R U . . .
H2B H 0.358997 0.646050 0.342614 0.072 Uiso 1 1 calc R U . . .
C3 C 0.17725(16) 0.55852(11) 0.36234(7) 0.0327(4) Uani 1 1 d . . . . .
C4 C 0.19859(18) 0.58970(12) 0.41572(8) 0.0382(4) Uani 1 1 d . . . . .
H4 H 0.265514 0.615221 0.419583 0.046 Uiso 1 1 calc R U . . .
C5 C 0.13661(18) 0.58891(12) 0.46382(8) 0.0400(4) Uani 1 1 d . . . . .
H5 H 0.167763 0.613566 0.495821 0.048 Uiso 1 1 calc R U . . .
C6 C 0.03662(19) 0.55781(13) 0.47235(8) 0.0421(5) Uani 1 1 d . . . . .
H6 H 0.009281 0.563430 0.509377 0.051 Uiso 1 1 calc R U . . .
C7 C -0.02931(18) 0.51958(13) 0.43446(8) 0.0395(4) Uani 1 1 d . . . . .
H7 H -0.096788 0.504226 0.448564 0.047 Uiso 1 1 calc R U . . .
C8 C -0.00995(15) 0.50054(11) 0.37827(8) 0.0323(4) Uani 1 1 d . . . . .
C9 C -0.08134(16) 0.45754(11) 0.34284(8) 0.0349(4) Uani 1 1 d . . . . .
C10 C -0.18873(18) 0.43086(14) 0.35764(10) 0.0469(5) Uani 1 1 d . . . . .
C11 C -0.3506(2) 0.3784(2) 0.32174(14) 0.0679(8) Uani 1 1 d . . . . .
H11A H -0.393628 0.425629 0.332394 0.082 Uiso 1 1 calc R U . . .
H11B H -0.355976 0.337922 0.352039 0.082 Uiso 1 1 calc R U . . .
C12 C -0.3886(3) 0.3444(3) 0.26736(18) 0.1045(14) Uani 1 1 d . . . . .
H12A H -0.462874 0.328095 0.271148 0.157 Uiso 1 1 calc R U . . .
H12B H -0.345373 0.297667 0.257417 0.157 Uiso 1 1 calc R U . . .
H12C H -0.382435 0.385005 0.237770 0.157 Uiso 1 1 calc R U . . .
C13 C -0.02977(15) 0.44936(10) 0.29096(8) 0.0302(4) Uani 1 1 d . . . . .
C14 C -0.10855(15) 0.43601(11) 0.20183(8) 0.0348(4) Uani 1 1 d . . . . .
C15 C -0.16666(17) 0.39587(12) 0.10998(8) 0.0394(4) Uani 1 1 d . . . . .
H15 H -0.195024 0.451820 0.110284 0.047 Uiso 1 1 calc R U . . .
C16 C -0.25720(19) 0.33682(13) 0.10317(9) 0.0430(5) Uani 1 1 d . . . . .
H16A H -0.310787 0.346748 0.132784 0.052 Uiso 1 1 calc R U . . .
H16B H -0.229907 0.281660 0.108165 0.052 Uiso 1 1 calc R U . . .
C17 C -0.30972(18) 0.34377(13) 0.04553(9) 0.0416(5) Uani 1 1 d . . . . .
H17 H -0.339986 0.398957 0.042225 0.050 Uiso 1 1 calc R U . . .
C18 C -0.4007(2) 0.28419(14) 0.03982(11) 0.0511(5) Uani 1 1 d . . . . .
H18A H -0.430593 0.287613 0.001836 0.077 Uiso 1 1 calc R U . . .
H18B H -0.455820 0.296859 0.067492 0.077 Uiso 1 1 calc R U . . .
H18C H -0.374265 0.229791 0.046456 0.077 Uiso 1 1 calc R U . . .
C19 C -0.22688(19) 0.33398(16) -0.00016(10) 0.0515(6) Uani 1 1 d . . . . .
H19A H -0.260563 0.341416 -0.037415 0.062 Uiso 1 1 calc R U . . .
H19B H -0.197565 0.278990 0.001341 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1370(2) 0.39441(17) 0.00669(10) 0.0532(6) Uani 1 1 d . . . . .
H20A H -0.165716 0.449248 0.002146 0.064 Uiso 1 1 calc R U . . .
H20B H -0.083848 0.385572 -0.023302 0.064 Uiso 1 1 calc R U . . .
C21 C -0.08244(18) 0.38772(14) 0.06439(9) 0.0466(5) Uani 1 1 d . . . . .
H21 H -0.053498 0.332073 0.067195 0.056 Uiso 1 1 calc R U . . .
C22 C 0.01216(19) 0.44554(16) 0.07212(11) 0.0525(6) Uani 1 1 d . . . . .
H22 H 0.037988 0.438786 0.111610 0.063 Uiso 1 1 calc R U . . .
C23 C 0.1033(2) 0.4224(2) 0.03341(15) 0.0805(10) Uani 1 1 d . . . . .
H23A H 0.164154 0.457395 0.040704 0.121 Uiso 1 1 calc R U . . .
H23B H 0.080991 0.428310 -0.005858 0.121 Uiso 1 1 calc R U . . .
H23C H 0.123436 0.366573 0.040471 0.121 Uiso 1 1 calc R U . . .
C24 C -0.0166(2) 0.53377(18) 0.06482(14) 0.0638(7) Uani 1 1 d . . . . .
H24A H 0.045907 0.566961 0.072354 0.096 Uiso 1 1 calc R U . . .
H24B H -0.073259 0.547943 0.091212 0.096 Uiso 1 1 calc R U . . .
H24C H -0.040891 0.543056 0.026210 0.096 Uiso 1 1 calc R U . . .
C25 C 0.06862(14) 0.48663(9) 0.29027(7) 0.0269(3) Uani 1 1 d . . . . .
C26 C 0.08490(15) 0.51830(10) 0.34445(7) 0.0286(3) Uani 1 1 d . . . . .
C27 C 0.13735(14) 0.48576(10) 0.24003(7) 0.0285(3) Uani 1 1 d . . . . .
C28 C 0.16407(15) 0.54656(11) 0.20126(7) 0.0314(4) Uani 1 1 d . . . . .
C29 C 0.12785(17) 0.62645(11) 0.20453(8) 0.0373(4) Uani 1 1 d . . . . .
C30 C 0.0226(2) 0.71591(13) 0.26209(11) 0.0531(6) Uani 1 1 d . . . . .
H30A H -0.027429 0.733348 0.232445 0.064 Uiso 1 1 calc R U . . .
H30B H 0.080281 0.755949 0.265007 0.064 Uiso 1 1 calc R U . . .
C31 C -0.0333(2) 0.70746(16) 0.31709(13) 0.0621(7) Uani 1 1 d . . . . .
H31A H -0.068328 0.758112 0.326577 0.093 Uiso 1 1 calc R U . . .
H31B H 0.018121 0.693905 0.346480 0.093 Uiso 1 1 calc R U . . .
H31C H -0.086485 0.664825 0.314317 0.093 Uiso 1 1 calc R U . . .
C32 C 0.1515(2) 0.68960(13) 0.16756(10) 0.0505(5) Uani 1 1 d . . . . .
H32 H 0.118203 0.739298 0.175823 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2171(2) 0.68924(15) 0.12036(10) 0.0570(6) Uani 1 1 d . . . . .
H33 H 0.220636 0.738865 0.100869 0.068 Uiso 1 1 calc R U . . .
C34 C 0.2776(2) 0.62916(16) 0.09733(9) 0.0538(6) Uani 1 1 d . . . . .
H34 H 0.319713 0.643956 0.065861 0.065 Uiso 1 1 calc R U . . .
C35 C 0.28532(18) 0.55001(14) 0.11394(8) 0.0432(5) Uani 1 1 d . . . . .
H35 H 0.329930 0.517096 0.091523 0.052 Uiso 1 1 calc R U . . .
C36 C 0.23619(15) 0.51205(12) 0.15930(8) 0.0346(4) Uani 1 1 d . . . . .
C37 C 0.25009(15) 0.42952(12) 0.17332(7) 0.0329(4) Uani 1 1 d . . . . .
C38 C 0.31545(16) 0.37053(13) 0.14389(8) 0.0382(4) Uani 1 1 d . . . . .
C39 C 0.3710(2) 0.23381(15) 0.14237(11) 0.0534(6) Uani 1 1 d . . . . .
H39A H 0.444567 0.237862 0.156537 0.064 Uiso 1 1 calc R U . . .
H39B H 0.372436 0.238785 0.100878 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3239(3) 0.15498(16) 0.15889(12) 0.0621(7) Uani 1 1 d . . . . .
H40A H 0.369240 0.111454 0.145183 0.093 Uiso 1 1 calc R U . . .
H40B H 0.253093 0.149829 0.142336 0.093 Uiso 1 1 calc R U . . .
H40C H 0.318622 0.151992 0.199962 0.093 Uiso 1 1 calc R U . . .
C41 C 0.18929(15) 0.41716(10) 0.22192(7) 0.0285(3) Uani 1 1 d . . . . .
C42 C 0.25543(15) 0.32573(11) 0.28637(7) 0.0317(4) Uani 1 1 d . . . . .
C43 C 0.29226(18) 0.22758(12) 0.35593(9) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.350376 0.266448 0.364556 0.049 Uiso 1 1 calc R U . . .
C44 C 0.33852(17) 0.14867(12) 0.33713(9) 0.0404(4) Uani 1 1 d . . . . .
H44A H 0.386020 0.157938 0.304620 0.048 Uiso 1 1 calc R U . . .
H44B H 0.280484 0.112921 0.324631 0.048 Uiso 1 1 calc R U . . .
C45 C 0.40101(19) 0.10743(14) 0.38419(11) 0.0496(5) Uani 1 1 d . . . . .
H45 H 0.464834 0.140683 0.392998 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4381(2) 0.02506(16) 0.36436(13) 0.0634(7) Uani 1 1 d . . . . .
H46A H 0.475096 -0.002191 0.395143 0.095 Uiso 1 1 calc R U . . .
H46B H 0.486333 0.031364 0.332361 0.095 Uiso 1 1 calc R U . . .
H46C H 0.376573 -0.006862 0.352854 0.095 Uiso 1 1 calc R U . . .
C47 C 0.3329(2) 0.10150(15) 0.43690(10) 0.0547(6) Uani 1 1 d . . . . .
H47A H 0.376667 0.080459 0.468176 0.066 Uiso 1 1 calc R U . . .
H47B H 0.274623 0.062994 0.430110 0.066 Uiso 1 1 calc R U . . .
C48 C 0.2860(3) 0.18201(16) 0.45416(10) 0.0639(8) Uani 1 1 d . . . . .
H48A H 0.344003 0.219253 0.464265 0.077 Uiso 1 1 calc R U . . .
H48B H 0.240729 0.174593 0.487792 0.077 Uiso 1 1 calc R U . . .
C49 C 0.2195(2) 0.21883(14) 0.40644(10) 0.0511(6) Uani 1 1 d . . . . .
H49 H 0.164802 0.178054 0.396029 0.061 Uiso 1 1 calc R U . A 1
C50 C 0.1587(4) 0.2981(3) 0.4194(2) 0.0631(12) Uani 0.827(9) 1 d . U P B 1
H50 H 0.125791 0.317160 0.383517 0.076 Uiso 0.827(9) 1 calc R U P B 1
C51 C 0.0703(4) 0.2837(3) 0.46127(17) 0.0772(15) Uani 0.827(9) 1 d . U P B 1
H51A H 0.030661 0.333468 0.467053 0.116 Uiso 0.827(9) 1 calc R U P B 1
H51B H 0.100626 0.265908 0.497126 0.116 Uiso 0.827(9) 1 calc R U P B 1
H51C H 0.022529 0.242251 0.446738 0.116 Uiso 0.827(9) 1 calc R U P B 1
C50A C 0.176(2) 0.2904(13) 0.4419(9) 0.063(6) Uani 0.173(9) 1 d . U P B 2
H50A H 0.167495 0.272833 0.481854 0.076 Uiso 0.173(9) 1 calc R U P B 2
C51A C 0.063(2) 0.3062(12) 0.4158(8) 0.079(7) Uani 0.173(9) 1 d . U P B 2
H51D H 0.070779 0.325103 0.376996 0.118 Uiso 0.173(9) 1 calc R U P B 2
H51E H 0.026055 0.346958 0.438098 0.118 Uiso 0.173(9) 1 calc R U P B 2
H51F H 0.021846 0.256378 0.416113 0.118 Uiso 0.173(9) 1 calc R U P B 2
C52 C 0.2346(4) 0.36443(16) 0.44054(12) 0.0831(12) Uani 1 1 d . . . . .
H52A H 0.284699 0.378411 0.410605 0.125 Uiso 0.827(9) 1 calc R U P B 1
H52B H 0.273692 0.344950 0.473423 0.125 Uiso 0.827(9) 1 calc R U P B 1
H52C H 0.193387 0.411953 0.450978 0.125 Uiso 0.827(9) 1 calc R U P B 1
H52D H 0.241637 0.382624 0.401518 0.125 Uiso 0.173(9) 1 calc R U P B 2
H52E H 0.305156 0.355923 0.456696 0.125 Uiso 0.173(9) 1 calc R U P B 2
H52F H 0.196813 0.405136 0.462481 0.125 Uiso 0.173(9) 1 calc R U P B 2
O13 O -0.4456(14) 0.4803(11) 0.4229(7) 0.090(5) Uani 0.15 1 d . . P . .
H13 H -0.390311 0.465926 0.405980 0.135 Uiso 0.15 1 calc R U P . .
C61 C -0.519(2) 0.4167(16) 0.4233(11) 0.086(7) Uani 0.15 1 d . . P . .
H61A H -0.539009 0.404017 0.384045 0.104 Uiso 0.15 1 calc R U P . .
H61B H -0.583972 0.434468 0.443161 0.104 Uiso 0.15 1 calc R U P . .
C62 C -0.479(2) 0.3434(17) 0.4504(13) 0.099(8) Uani 0.15 1 d . . P . .
H62A H -0.534346 0.301952 0.449191 0.149 Uiso 0.15 1 calc R U P . .
H62B H -0.416167 0.324485 0.430494 0.149 Uiso 0.15 1 calc R U P . .
H62C H -0.461185 0.354973 0.489683 0.149 Uiso 0.15 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.344(2) . ?
O1 C2 1.424(3) . ?
O2 C10 1.204(3) . ?
O3 C10 1.337(3) . ?
O3 C11 1.455(3) . ?
O4 C14 1.349(2) . ?
O4 C13 1.383(2) . ?
O5 C14 1.185(2) . ?
O6 C14 1.328(2) . ?
O6 C15 1.458(2) . ?
O7 C29 1.335(3) . ?
O7 C30 1.438(2) . ?
O8 C38 1.215(3) . ?
O9 C38 1.344(3) . ?
O9 C39 1.450(3) . ?
O10 C42 1.352(2) . ?
O10 C41 1.384(2) . ?
O11 C42 1.190(2) . ?
O12 C42 1.311(2) . ?
O12 C43 1.465(2) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.398(3) . ?
C3 C26 1.410(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(3) . ?
C8 C26 1.472(3) . ?
C9 C13 1.401(3) . ?
C9 C10 1.469(3) . ?
C11 C12 1.491(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C25 1.388(3) . ?
C15 C16 1.517(3) . ?
C15 C21 1.524(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.516(3) . ?
C17 C18 1.525(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.539(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.545(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.522(4) . ?
C22 C24 1.526(4) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.407(2) . ?
C25 C27 1.476(2) . ?
C27 C41 1.387(3) . ?
C27 C28 1.412(2) . ?
C28 C29 1.411(3) . ?
C28 C36 1.468(3) . ?
C29 C32 1.404(3) . ?
C30 C31 1.492(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.395(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.428(3) . ?
C37 C41 1.402(2) . ?
C37 C38 1.462(3) . ?
C39 C40 1.496(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 C44 1.508(3) . ?
C43 C49 1.519(3) . ?
C43 H43 1.0000 . ?
C44 C45 1.532(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C47 1.522(4) . ?
C45 C46 1.526(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.525(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.539(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.560(5) . ?
C49 C50A 1.56(2) . ?
C49 H49 1.0000 . ?
C50 C51 1.514(7) . ?
C50 C52 1.548(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50A C52 1.44(2) . ?
C50A C51A 1.58(4) . ?
C50A H50A 1.0000 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C52 H52F 0.9800 . ?
O13 C61 1.41(3) . ?
O13 H13 0.8400 . ?
C61 C62 1.47(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C3 O1 C2 122.14(16) . . ?
C10 O3 C11 116.8(2) . . ?
C14 O4 C13 118.75(14) . . ?
C14 O6 C15 118.74(15) . . ?
C29 O7 C30 121.65(17) . . ?
C38 O9 C39 117.34(18) . . ?
C42 O10 C41 115.83(14) . . ?
C42 O12 C43 117.38(15) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 105.51(18) . . ?
O1 C2 H2A 110.6 . . ?
C1 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
O1 C3 C4 120.30(18) . . ?
O1 C3 C26 112.09(15) . . ?
C4 C3 C26 127.61(18) . . ?
C5 C4 C3 129.6(2) . . ?
C5 C4 H4 115.2 . . ?
C3 C4 H4 115.2 . . ?
C6 C5 C4 129.88(19) . . ?
C6 C5 H5 115.1 . . ?
C4 C5 H5 115.1 . . ?
C5 C6 C7 128.93(18) . . ?
C5 C6 H6 115.5 . . ?
C7 C6 H6 115.5 . . ?
C6 C7 C8 128.6(2) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C7 C8 C9 124.72(19) . . ?
C7 C8 C26 128.30(19) . . ?
C9 C8 C26 106.97(16) . . ?
C13 C9 C8 106.00(16) . . ?
C13 C9 C10 127.55(19) . . ?
C8 C9 C10 126.39(18) . . ?
O2 C10 O3 122.1(2) . . ?
O2 C10 C9 126.1(2) . . ?
O3 C10 C9 111.84(19) . . ?
O3 C11 C12 106.6(3) . . ?
O3 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
O3 C11 H11B 110.4 . . ?
C12 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C25 122.00(16) . . ?
O4 C13 C9 125.02(17) . . ?
C25 C13 C9 112.44(16) . . ?
O5 C14 O6 128.60(19) . . ?
O5 C14 O4 126.25(17) . . ?
O6 C14 O4 105.15(15) . . ?
O6 C15 C16 105.86(17) . . ?
O6 C15 C21 108.59(17) . . ?
C16 C15 C21 113.02(17) . . ?
O6 C15 H15 109.8 . . ?
C16 C15 H15 109.8 . . ?
C21 C15 H15 109.8 . . ?
C15 C16 C17 111.91(18) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C19 C17 C18 112.63(19) . . ?
C19 C17 C16 109.62(18) . . ?
C18 C17 C16 110.92(19) . . ?
C19 C17 H17 107.8 . . ?
C18 C17 H17 107.8 . . ?
C16 C17 H17 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 111.36(18) . . ?
C17 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C17 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.3(2) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C15 C21 C20 108.39(18) . . ?
C15 C21 C22 113.46(17) . . ?
C20 C21 C22 114.0(2) . . ?
C15 C21 H21 106.9 . . ?
C20 C21 H21 106.9 . . ?
C22 C21 H21 106.9 . . ?
C23 C22 C24 110.8(3) . . ?
C23 C22 C21 110.7(2) . . ?
C24 C22 C21 113.9(2) . . ?
C23 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C21 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C25 C26 106.74(16) . . ?
C13 C25 C27 122.02(15) . . ?
C26 C25 C27 131.19(16) . . ?
C25 C26 C3 125.14(17) . . ?
C25 C26 C8 107.80(16) . . ?
C3 C26 C8 127.06(16) . . ?
C41 C27 C28 106.13(16) . . ?
C41 C27 C25 122.45(15) . . ?
C28 C27 C25 131.42(16) . . ?
C29 C28 C27 124.46(17) . . ?
C29 C28 C36 127.50(17) . . ?
C27 C28 C36 108.03(16) . . ?
O7 C29 C32 120.75(19) . . ?
O7 C29 C28 111.96(16) . . ?
C32 C29 C28 127.3(2) . . ?
O7 C30 C31 106.30(19) . . ?
O7 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O7 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C29 128.8(2) . . ?
C33 C32 H32 115.6 . . ?
C29 C32 H32 115.6 . . ?
C34 C33 C32 130.8(2) . . ?
C34 C33 H33 114.6 . . ?
C32 C33 H33 114.6 . . ?
C33 C34 C35 128.5(2) . . ?
C33 C34 H34 115.7 . . ?
C35 C34 H34 115.7 . . ?
C34 C35 C36 128.6(2) . . ?
C34 C35 H35 115.7 . . ?
C36 C35 H35 115.7 . . ?
C35 C36 C37 124.31(19) . . ?
C35 C36 C28 128.46(19) . . ?
C37 C36 C28 107.22(15) . . ?
C41 C37 C36 105.49(16) . . ?
C41 C37 C38 127.13(18) . . ?
C36 C37 C38 127.37(17) . . ?
O8 C38 O9 122.21(19) . . ?
O8 C38 C37 125.7(2) . . ?
O9 C38 C37 112.10(17) . . ?
O9 C39 C40 108.3(2) . . ?
O9 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O9 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O10 C41 C27 120.61(15) . . ?
O10 C41 C37 126.26(16) . . ?
C27 C41 C37 113.12(16) . . ?
O11 C42 O12 128.39(18) . . ?
O11 C42 O10 125.50(17) . . ?
O12 C42 O10 106.11(15) . . ?
O12 C43 C44 106.57(16) . . ?
O12 C43 C49 107.30(18) . . ?
C44 C43 C49 112.59(17) . . ?
O12 C43 H43 110.1 . . ?
C44 C43 H43 110.1 . . ?
C49 C43 H43 110.1 . . ?
C43 C44 C45 112.02(19) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C47 C45 C46 111.61(19) . . ?
C47 C45 C44 109.9(2) . . ?
C46 C45 C44 109.7(2) . . ?
C47 C45 H45 108.5 . . ?
C46 C45 H45 108.5 . . ?
C44 C45 H45 108.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 112.5(2) . . ?
C45 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C45 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 C49 111.4(2) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C43 C49 C48 107.0(2) . . ?
C43 C49 C50 111.8(2) . . ?
C48 C49 C50 117.5(3) . . ?
C43 C49 C50A 124.5(9) . . ?
C48 C49 C50A 95.7(9) . . ?
C43 C49 H49 106.7 . . ?
C48 C49 H49 106.7 . . ?
C50 C49 H49 106.7 . . ?
C51 C50 C52 110.8(4) . . ?
C51 C50 C49 110.9(3) . . ?
C52 C50 C49 111.5(4) . . ?
C51 C50 H50 107.8 . . ?
C52 C50 H50 107.8 . . ?
C49 C50 H50 107.8 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C50A C49 117.6(17) . . ?
C52 C50A C51A 108.2(17) . . ?
C49 C50A C51A 103.5(15) . . ?
C52 C50A H50A 109.1 . . ?
C49 C50A H50A 109.1 . . ?
C51A C50A H50A 109.1 . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50A C52 H52D 109.5 . . ?
C50A C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
C50A C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C61 O13 H13 109.5 . . ?
O13 C61 C62 114(2) . . ?
O13 C61 H61A 108.8 . . ?
C62 C61 H61A 108.8 . . ?
O13 C61 H61B 108.8 . . ?
C62 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
C3 O1 C2 C1 170.7(2) . . . . ?
C2 O1 C3 C4 13.0(3) . . . . ?
C2 O1 C3 C26 -167.1(2) . . . . ?
O1 C3 C4 C5 -179.8(2) . . . . ?
C26 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C7 -0.8(4) . . . . ?
C5 C6 C7 C8 2.2(4) . . . . ?
C6 C7 C8 C9 177.0(2) . . . . ?
C6 C7 C8 C26 -1.8(4) . . . . ?
C7 C8 C9 C13 -178.11(19) . . . . ?
C26 C8 C9 C13 0.9(2) . . . . ?
C7 C8 C9 C10 4.3(3) . . . . ?
C26 C8 C9 C10 -176.61(19) . . . . ?
C11 O3 C10 O2 3.8(4) . . . . ?
C11 O3 C10 C9 -175.7(2) . . . . ?
C13 C9 C10 O2 175.3(3) . . . . ?
C8 C9 C10 O2 -7.7(4) . . . . ?
C13 C9 C10 O3 -5.3(3) . . . . ?
C8 C9 C10 O3 171.8(2) . . . . ?
C10 O3 C11 C12 -177.4(3) . . . . ?
C14 O4 C13 C25 -83.5(2) . . . . ?
C14 O4 C13 C9 105.5(2) . . . . ?
C8 C9 C13 O4 169.70(17) . . . . ?
C10 C9 C13 O4 -12.8(3) . . . . ?
C8 C9 C13 C25 -2.0(2) . . . . ?
C10 C9 C13 C25 175.53(19) . . . . ?
C15 O6 C14 O5 -1.0(3) . . . . ?
C15 O6 C14 O4 178.86(17) . . . . ?
C13 O4 C14 O5 -9.2(3) . . . . ?
C13 O4 C14 O6 170.98(16) . . . . ?
C14 O6 C15 C16 -125.27(19) . . . . ?
C14 O6 C15 C21 113.1(2) . . . . ?
O6 C15 C16 C17 -174.95(16) . . . . ?
C21 C15 C16 C17 -56.2(2) . . . . ?
C15 C16 C17 C19 55.3(2) . . . . ?
C15 C16 C17 C18 -179.71(18) . . . . ?
C18 C17 C19 C20 180.0(2) . . . . ?
C16 C17 C19 C20 -56.0(3) . . . . ?
C17 C19 C20 C21 57.7(3) . . . . ?
O6 C15 C21 C20 171.56(18) . . . . ?
C16 C15 C21 C20 54.4(3) . . . . ?
O6 C15 C21 C22 -60.8(2) . . . . ?
C16 C15 C21 C22 -177.94(19) . . . . ?
C19 C20 C21 C15 -55.1(3) . . . . ?
C19 C20 C21 C22 177.57(19) . . . . ?
C15 C21 C22 C23 167.7(2) . . . . ?
C20 C21 C22 C23 -67.6(3) . . . . ?
C15 C21 C22 C24 -66.7(3) . . . . ?
C20 C21 C22 C24 58.0(3) . . . . ?
O4 C13 C25 C26 -169.76(15) . . . . ?
C9 C13 C25 C26 2.2(2) . . . . ?
O4 C13 C25 C27 7.9(3) . . . . ?
C9 C13 C25 C27 179.91(16) . . . . ?
C13 C25 C26 C3 177.54(17) . . . . ?
C27 C25 C26 C3 0.1(3) . . . . ?
C13 C25 C26 C8 -1.51(19) . . . . ?
C27 C25 C26 C8 -178.91(17) . . . . ?
O1 C3 C26 C25 1.6(3) . . . . ?
C4 C3 C26 C25 -178.62(19) . . . . ?
O1 C3 C26 C8 -179.57(17) . . . . ?
C4 C3 C26 C8 0.2(3) . . . . ?
C7 C8 C26 C25 179.35(19) . . . . ?
C9 C8 C26 C25 0.3(2) . . . . ?
C7 C8 C26 C3 0.3(3) . . . . ?
C9 C8 C26 C3 -178.68(18) . . . . ?
C13 C25 C27 C41 -71.4(2) . . . . ?
C26 C25 C27 C41 105.7(2) . . . . ?
C13 C25 C27 C28 107.6(2) . . . . ?
C26 C25 C27 C28 -75.3(3) . . . . ?
C41 C27 C28 C29 -179.70(18) . . . . ?
C25 C27 C28 C29 1.2(3) . . . . ?
C41 C27 C28 C36 -1.0(2) . . . . ?
C25 C27 C28 C36 179.90(18) . . . . ?
C30 O7 C29 C32 -2.2(3) . . . . ?
C30 O7 C29 C28 177.39(19) . . . . ?
C27 C28 C29 O7 0.3(3) . . . . ?
C36 C28 C29 O7 -178.18(18) . . . . ?
C27 C28 C29 C32 179.9(2) . . . . ?
C36 C28 C29 C32 1.4(3) . . . . ?
C29 O7 C30 C31 -174.3(2) . . . . ?
O7 C29 C32 C33 177.9(2) . . . . ?
C28 C29 C32 C33 -1.7(4) . . . . ?
C29 C32 C33 C34 -1.2(5) . . . . ?
C32 C33 C34 C35 3.5(5) . . . . ?
C33 C34 C35 C36 -2.3(4) . . . . ?
C34 C35 C36 C37 -179.4(2) . . . . ?
C34 C35 C36 C28 -0.4(4) . . . . ?
C29 C28 C36 C35 0.5(3) . . . . ?
C27 C28 C36 C35 -178.14(19) . . . . ?
C29 C28 C36 C37 179.71(19) . . . . ?
C27 C28 C36 C37 1.0(2) . . . . ?
C35 C36 C37 C41 178.56(18) . . . . ?
C28 C36 C37 C41 -0.7(2) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C28 C36 C37 C38 -179.65(18) . . . . ?
C39 O9 C38 O8 3.7(3) . . . . ?
C39 O9 C38 C37 -177.47(18) . . . . ?
C41 C37 C38 O8 -176.7(2) . . . . ?
C36 C37 C38 O8 2.0(3) . . . . ?
C41 C37 C38 O9 4.5(3) . . . . ?
C36 C37 C38 O9 -176.71(18) . . . . ?
C38 O9 C39 C40 -161.0(2) . . . . ?
C42 O10 C41 C27 -99.52(19) . . . . ?
C42 O10 C41 C37 82.0(2) . . . . ?
C28 C27 C41 O10 -178.06(15) . . . . ?
C25 C27 C41 O10 1.2(3) . . . . ?
C28 C27 C41 C37 0.6(2) . . . . ?
C25 C27 C41 C37 179.80(16) . . . . ?
C36 C37 C41 O10 178.62(16) . . . . ?
C38 C37 C41 O10 -2.4(3) . . . . ?
C36 C37 C41 C27 0.1(2) . . . . ?
C38 C37 C41 C27 179.05(18) . . . . ?
C43 O12 C42 O11 7.7(3) . . . . ?
C43 O12 C42 O10 -171.66(16) . . . . ?
C41 O10 C42 O11 -0.3(3) . . . . ?
C41 O10 C42 O12 179.10(14) . . . . ?
C42 O12 C43 C44 -118.35(19) . . . . ?
C42 O12 C43 C49 120.82(19) . . . . ?
O12 C43 C44 C45 -175.36(17) . . . . ?
C49 C43 C44 C45 -58.0(2) . . . . ?
C43 C44 C45 C47 52.3(2) . . . . ?
C43 C44 C45 C46 175.36(19) . . . . ?
C46 C45 C47 C48 -174.3(2) . . . . ?
C44 C45 C47 C48 -52.4(3) . . . . ?
C45 C47 C48 C49 57.2(3) . . . . ?
O12 C43 C49 C48 176.06(17) . . . . ?
C44 C43 C49 C48 59.1(2) . . . . ?
O12 C43 C49 C50 -54.0(3) . . . . ?
C44 C43 C49 C50 -171.0(3) . . . . ?
O12 C43 C49 C50A -74.3(12) . . . . ?
C44 C43 C49 C50A 168.7(12) . . . . ?
C47 C48 C49 C43 -58.2(3) . . . . ?
C47 C48 C49 C50 175.2(3) . . . . ?
C47 C48 C49 C50A 173.1(10) . . . . ?
C43 C49 C50 C51 167.9(3) . . . . ?
C48 C49 C50 C51 -67.9(5) . . . . ?
C43 C49 C50 C52 -68.1(4) . . . . ?
C48 C49 C50 C52 56.1(4) . . . . ?
C43 C49 C50A C52 -23(2) . . . . ?
C48 C49 C50A C52 92.1(16) . . . . ?
C43 C49 C50A C51A 96.2(15) . . . . ?
C48 C49 C50A C51A -148.7(14) . . . . ?

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
O13 H13 O2 0.84 2.11 2.877(18) 152.6 . yes

_refine_diff_density_max         0.136
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.028



####################################################################### 
# 
# 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_s16sel11
_database_code_depnum_ccdc_archive 'CCDC 2421194'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H66 O12'
_chemical_formula_sum            'C52 H66 O12'
_chemical_formula_weight         883.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.4714(15)
_cell_length_b                   17.3833(7)
_cell_length_c                   22.554(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4889.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3266
_cell_measurement_theta_min      3.1950
_cell_measurement_theta_max      72.2530

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.55306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            36824
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         72.497
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9561
_reflns_number_gt                3927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.978
_reflns_Friedel_fraction_full    1.000

_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       
'CrysAlisPro system (CCD 38.43 (release 21-03-2016))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/3 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
crystal diffracted poorly at higher resolution. 
the molecule contains 3 disorders, all in the range 60:40.
All disordered atoms were refined with bond lengths and ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1122 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9561
_refine_ls_number_parameters     638
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_ref         0.1682
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_restrained_S_all      0.911
_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
O1 O -0.1425(4) 0.5107(3) 0.1391(2) 0.0650(14) Uani 1 1 d . . . . .
O2 O -0.0868(6) 0.5942(3) 0.2084(2) 0.089(2) Uani 1 1 d . . . . .
O3 O -0.1285(4) 0.4721(3) 0.2290(2) 0.0593(13) Uani 1 1 d . . . . .
O4 O -0.3040(6) 0.5485(5) 0.3873(4) 0.145(4) Uani 1 1 d . . . . .
O6 O 0.1842(4) 0.4061(3) 0.3621(2) 0.0681(15) Uani 1 1 d . . . . .
O7 O -0.0107(4) 0.3136(2) 0.2795(2) 0.0586(14) Uani 1 1 d . . . . .
O8 O 0.3957(4) 0.4722(4) 0.1311(2) 0.0813(18) Uani 1 1 d . . . . .
O9 O 0.3374(5) 0.5787(4) 0.1767(3) 0.103(2) Uani 1 1 d . . . . .
O10 O 0.1677(4) 0.5753(2) 0.25189(19) 0.0513(12) Uani 1 1 d . . . . .
O11 O 0.2791(5) 0.5568(3) 0.3299(2) 0.0754(17) Uani 1 1 d . . . . .
O12 O 0.2001(4) 0.6706(3) 0.3090(2) 0.0640(14) Uani 1 1 d . . . . .
C1 C -0.3549(7) 0.6993(5) 0.0268(4) 0.087(3) Uani 1 1 d . . . . .
H1A H -0.353800 0.736478 -0.005892 0.130 Uiso 1 1 calc R U . . .
H1B H -0.378014 0.725076 0.063232 0.130 Uiso 1 1 calc R U . . .
H1C H -0.404979 0.657608 0.017315 0.130 Uiso 1 1 calc R U . . .
C2 C -0.2433(7) 0.6663(5) 0.0355(3) 0.068(2) Uani 1 1 d . . . . .
H2 H -0.195020 0.708812 0.048954 0.082 Uiso 1 1 calc R U . . .
C3 C -0.1977(7) 0.6330(5) -0.0209(3) 0.073(2) Uani 1 1 d . . . . .
H3A H -0.247546 0.593490 -0.036491 0.087 Uiso 1 1 calc R U . . .
H3B H -0.191456 0.674164 -0.051004 0.087 Uiso 1 1 calc R U . . .
C4 C -0.0892(8) 0.5971(5) -0.0111(4) 0.081(3) Uani 1 1 d . . . . .
H4A H -0.037614 0.637735 0.000394 0.098 Uiso 1 1 calc R U . . .
H4B H -0.063971 0.574016 -0.048696 0.098 Uiso 1 1 calc R U . . .
C5 C -0.0911(6) 0.5344(5) 0.0376(3) 0.067(2) Uani 1 1 d . . . . .
H5 H -0.144563 0.494814 0.024944 0.081 Uiso 1 1 calc R U . . .
C6 C 0.0161(7) 0.4929(5) 0.0462(4) 0.083(3) Uani 1 1 d . . . . .
H6 H 0.005833 0.454767 0.078969 0.100 Uiso 1 1 calc R U . . .
C7 C 0.0515(8) 0.4474(6) -0.0092(5) 0.107(4) Uani 1 1 d . . . . .
H7A H 0.108912 0.411535 0.001621 0.161 Uiso 1 1 calc R U . . .
H7B H 0.077782 0.483245 -0.039412 0.161 Uiso 1 1 calc R U . . .
H7C H -0.009668 0.418537 -0.024953 0.161 Uiso 1 1 calc R U . . .
C8 C 0.1068(8) 0.5471(6) 0.0653(4) 0.101(3) Uani 1 1 d . . . . .
H8A H 0.172438 0.517242 0.071817 0.152 Uiso 1 1 calc R U . . .
H8B H 0.086618 0.573320 0.102059 0.152 Uiso 1 1 calc R U . . .
H8C H 0.119368 0.585269 0.034075 0.152 Uiso 1 1 calc R U . . .
C9 C -0.1340(6) 0.5715(4) 0.0930(3) 0.061(2) Uani 1 1 d . . . . .
H9 H -0.084012 0.612840 0.106606 0.074 Uiso 1 1 calc R U . . .
C10 C -0.2462(6) 0.6047(4) 0.0841(3) 0.064(2) Uani 1 1 d . . . . .
H10A H -0.272019 0.627603 0.121693 0.077 Uiso 1 1 calc R U . . .
H10B H -0.296389 0.563099 0.072654 0.077 Uiso 1 1 calc R U . . .
C11 C -0.1162(6) 0.5331(5) 0.1929(4) 0.065(2) Uani 1 1 d . . . . .
C12 C -0.0889(6) 0.4818(4) 0.2866(3) 0.0521(18) Uani 1 1 d . . . . .
C13 C -0.1467(6) 0.5044(4) 0.3382(4) 0.064(2) Uani 1 1 d . . . . .
C14 C -0.2543(8) 0.5331(6) 0.3441(4) 0.098(3) Uani 1 1 d D . . . .
O5 O -0.2950(12) 0.5441(11) 0.2865(6) 0.106(6) Uani 0.595(18) 1 d D U P A 1
C15 C -0.4047(14) 0.5753(11) 0.2941(12) 0.133(7) Uani 0.595(18) 1 d D U P A 1
H15A H -0.426773 0.603434 0.257935 0.159 Uiso 0.595(18) 1 calc R U P A 1
H15B H -0.406498 0.611434 0.327969 0.159 Uiso 0.595(18) 1 calc R U P A 1
C16 C -0.4814(16) 0.5078(13) 0.3054(13) 0.201(11) Uani 0.595(18) 1 d D U P A 1
H16A H -0.555626 0.526211 0.304114 0.301 Uiso 0.595(18) 1 calc R U P A 1
H16B H -0.466660 0.485643 0.344573 0.301 Uiso 0.595(18) 1 calc R U P A 1
H16C H -0.470900 0.468371 0.274917 0.301 Uiso 0.595(18) 1 calc R U P A 1
O5A O -0.3112(19) 0.5159(14) 0.2899(9) 0.099(7) Uani 0.405(18) 1 d D U P A 2
C15A C -0.4249(19) 0.5328(15) 0.2765(16) 0.121(9) Uani 0.405(18) 1 d D U P A 2
H15C H -0.469311 0.521818 0.311836 0.145 Uiso 0.405(18) 1 calc R U P A 2
H15D H -0.449626 0.499172 0.243830 0.145 Uiso 0.405(18) 1 calc R U P A 2
C16A C -0.439(3) 0.6165(16) 0.2587(18) 0.192(15) Uani 0.405(18) 1 d D U P A 2
H16D H -0.492583 0.620153 0.227025 0.288 Uiso 0.405(18) 1 calc R U P A 2
H16E H -0.370436 0.637007 0.244462 0.288 Uiso 0.405(18) 1 calc R U P A 2
H16F H -0.463033 0.646367 0.293052 0.288 Uiso 0.405(18) 1 calc R U P A 2
C17 C -0.0737(7) 0.5005(4) 0.3863(3) 0.061(2) Uani 1 1 d . . . . .
C18 C -0.0953(9) 0.5260(4) 0.4444(4) 0.085(3) Uani 1 1 d . . . . .
H18 H -0.164593 0.546350 0.452241 0.102 Uiso 1 1 calc R U . . .
C19 C -0.0209(10) 0.5235(5) 0.4919(3) 0.086(3) Uani 1 1 d . . . . .
H19 H -0.048431 0.542726 0.528223 0.103 Uiso 1 1 calc R U . . .
C20 C 0.0814(10) 0.4989(6) 0.4953(4) 0.101(3) Uani 1 1 d . . . . .
H20 H 0.116526 0.507983 0.531989 0.122 Uiso 1 1 calc R U . . .
C21 C 0.1404(9) 0.4631(5) 0.4535(3) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.208750 0.445710 0.466459 0.111 Uiso 1 1 calc R U . . .
C22 C 0.1168(8) 0.4479(4) 0.3947(3) 0.067(2) Uani 1 1 d . . . . .
C23 C 0.2918(8) 0.3886(6) 0.3836(4) 0.105(4) Uani 1 1 d . . . . .
H23A H 0.288739 0.355349 0.419190 0.126 Uiso 1 1 calc R U . . .
H23B H 0.330999 0.436402 0.393648 0.126 Uiso 1 1 calc R U . . .
C24 C 0.3458(8) 0.3468(7) 0.3320(5) 0.134(5) Uani 1 1 d . . . . .
H24A H 0.421554 0.338028 0.341491 0.201 Uiso 1 1 calc R U . . .
H24B H 0.340360 0.378206 0.296104 0.201 Uiso 1 1 calc R U . . .
H24C H 0.310213 0.297246 0.325483 0.201 Uiso 1 1 calc R U . . .
C25 C 0.0270(6) 0.4722(4) 0.3617(3) 0.0557(18) Uani 1 1 d . . . . .
C26 C 0.0168(5) 0.4637(3) 0.3000(3) 0.0425(15) Uani 1 1 d . . . . .
C27 C 0.0975(5) 0.4452(3) 0.2560(2) 0.0416(15) Uani 1 1 d . . . . .
C28 C 0.1171(5) 0.3765(3) 0.2249(3) 0.0425(15) Uani 1 1 d . . . . .
C29 C 0.0623(6) 0.3075(4) 0.2352(3) 0.0470(16) Uani 1 1 d . . . . .
C30 C -0.0546(9) 0.2474(4) 0.3080(4) 0.096(4) Uani 1 1 d . . . . .
H30A H 0.000814 0.207202 0.312913 0.115 Uiso 1 1 calc R U . . .
H30B H -0.114532 0.225972 0.284393 0.115 Uiso 1 1 calc R U . . .
C31 C -0.0935(10) 0.2745(5) 0.3666(4) 0.133(5) Uani 1 1 d . . . . .
H31A H -0.121798 0.230752 0.389107 0.200 Uiso 1 1 calc R U . . .
H31B H -0.150351 0.312686 0.360866 0.200 Uiso 1 1 calc R U . . .
H31C H -0.033985 0.297877 0.388508 0.200 Uiso 1 1 calc R U . . .
C32 C 0.0747(7) 0.2371(4) 0.2062(3) 0.064(2) Uani 1 1 d . . . . .
H32 H 0.029769 0.196367 0.219259 0.077 Uiso 1 1 calc R U . . .
C33 C 0.1454(7) 0.2197(4) 0.1602(3) 0.070(2) Uani 1 1 d . . . . .
H33 H 0.138110 0.169136 0.144719 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2234(7) 0.2628(5) 0.1336(4) 0.072(2) Uani 1 1 d . . . . .
H34 H 0.261750 0.238043 0.102684 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2537(6) 0.3371(4) 0.1456(3) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.313255 0.355974 0.123726 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2084(5) 0.3880(4) 0.1857(3) 0.0475(16) Uani 1 1 d . . . . .
C37 C 0.2431(6) 0.4656(4) 0.1942(3) 0.0527(17) Uani 1 1 d . . . . .
C38 C 0.3328(6) 0.5031(5) 0.1644(3) 0.068(2) Uani 1 1 d . . . . .
C39 C 0.4218(10) 0.6224(7) 0.1460(6) 0.140(5) Uani 1 1 d D . . . .
H39A H 0.472028 0.587130 0.125610 0.168 Uiso 0.63(3) 1 calc R U P B 1
H39B H 0.462772 0.654101 0.174579 0.168 Uiso 0.63(3) 1 calc R U P B 1
H39C H 0.492710 0.606673 0.161541 0.168 Uiso 0.37(3) 1 calc R U P B 2
H39D H 0.419865 0.610114 0.103146 0.168 Uiso 0.37(3) 1 calc R U P B 2
C40 C 0.3650(16) 0.6729(14) 0.1017(12) 0.133(11) Uani 0.63(3) 1 d D U P B 1
H40A H 0.417859 0.703585 0.079945 0.199 Uiso 0.63(3) 1 calc R U P B 1
H40B H 0.315407 0.707212 0.122577 0.199 Uiso 0.63(3) 1 calc R U P B 1
H40C H 0.324842 0.640665 0.073825 0.199 Uiso 0.63(3) 1 calc R U P B 1
C40A C 0.409(3) 0.7051(13) 0.1539(18) 0.119(14) Uani 0.37(3) 1 d D U P B 2
H40D H 0.443096 0.732267 0.120900 0.178 Uiso 0.37(3) 1 calc R U P B 2
H40E H 0.442031 0.720866 0.191307 0.178 Uiso 0.37(3) 1 calc R U P B 2
H40F H 0.332140 0.717776 0.154747 0.178 Uiso 0.37(3) 1 calc R U P B 2
C41 C 0.1733(5) 0.4978(4) 0.2350(3) 0.0471(16) Uani 1 1 d . . . . .
C42 C 0.2230(6) 0.5975(4) 0.3001(3) 0.0557(18) Uani 1 1 d . . . . .
C43 C 0.2373(7) 0.7067(4) 0.3645(3) 0.067(2) Uani 1 1 d . . . . .
H43 H 0.303833 0.680670 0.379028 0.081 Uiso 1 1 calc R U . . .
C44 C 0.2601(7) 0.7893(5) 0.3504(4) 0.072(2) Uani 1 1 d . . . . .
H44 H 0.193294 0.812036 0.333252 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3511(8) 0.7991(7) 0.3038(5) 0.101(3) Uani 1 1 d . . . . .
H45 H 0.329570 0.764934 0.270159 0.121 Uiso 0.610(18) 1 calc R U P C 1
H45A H 0.365567 0.854841 0.311103 0.121 Uiso 0.390(18) 1 calc R U P C 2
C46 C 0.3621(18) 0.8709(12) 0.2787(11) 0.159(11) Uani 0.610(18) 1 d . U P C 1
H46A H 0.351004 0.910370 0.309078 0.239 Uiso 0.610(18) 1 calc R U P C 1
H46B H 0.308739 0.877212 0.247147 0.239 Uiso 0.610(18) 1 calc R U P C 1
H46C H 0.434222 0.876110 0.261962 0.239 Uiso 0.610(18) 1 calc R U P C 1
C46A C 0.3042(18) 0.8078(15) 0.2387(10) 0.081(9) Uani 0.390(18) 1 d . U P C 2
H46D H 0.283452 0.757103 0.223580 0.122 Uiso 0.390(18) 1 calc R U P C 2
H46E H 0.358915 0.830231 0.212777 0.122 Uiso 0.390(18) 1 calc R U P C 2
H46F H 0.241194 0.841492 0.239647 0.122 Uiso 0.390(18) 1 calc R U P C 2
C47 C 0.4588(9) 0.7694(8) 0.3226(6) 0.160(6) Uani 1 1 d . . . . .
H47A H 0.507882 0.770132 0.288691 0.240 Uiso 1 1 calc R U . . .
H47B H 0.451473 0.716573 0.337247 0.240 Uiso 1 1 calc R U . . .
H47C H 0.487506 0.802127 0.354263 0.240 Uiso 1 1 calc R U . . .
C48 C 0.2832(7) 0.8309(5) 0.4085(4) 0.084(3) Uani 1 1 d . . . . .
H48A H 0.349083 0.809333 0.426413 0.100 Uiso 1 1 calc R U . . .
H48B H 0.296358 0.886054 0.400145 0.100 Uiso 1 1 calc R U . . .
C49 C 0.1914(7) 0.8237(5) 0.4523(4) 0.082(3) Uani 1 1 d . . . . .
H49A H 0.126809 0.848668 0.435549 0.099 Uiso 1 1 calc R U . . .
H49B H 0.210497 0.851008 0.489353 0.099 Uiso 1 1 calc R U . . .
C50 C 0.1660(7) 0.7396(5) 0.4665(4) 0.072(2) Uani 1 1 d . . . . .
H50 H 0.229949 0.716612 0.486590 0.087 Uiso 1 1 calc R U . . .
C51 C 0.0698(8) 0.7314(5) 0.5080(4) 0.091(3) Uani 1 1 d . . . . .
H51A H 0.062830 0.677583 0.520377 0.136 Uiso 1 1 calc R U . . .
H51B H 0.004479 0.747355 0.487184 0.136 Uiso 1 1 calc R U . . .
H51C H 0.080296 0.763943 0.542984 0.136 Uiso 1 1 calc R U . . .
C52 C 0.1474(7) 0.6966(4) 0.4089(3) 0.068(2) Uani 1 1 d . . . . .
H52A H 0.138978 0.641142 0.417749 0.081 Uiso 1 1 calc R U . . .
H52B H 0.079592 0.714874 0.390924 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.316(9) . ?
O1 C9 1.487(7) . ?
O2 C11 1.177(9) . ?
O3 C11 1.344(8) . ?
O3 C12 1.401(8) . ?
O4 C14 1.186(10) . ?
O6 C22 1.333(9) . ?
O6 C23 1.458(10) . ?
O7 C29 1.355(8) . ?
O7 C30 1.427(8) . ?
O8 C38 1.212(9) . ?
O9 C38 1.343(9) . ?
O9 C39 1.472(10) . ?
O10 C42 1.344(8) . ?
O10 C41 1.401(7) . ?
O11 C42 1.201(8) . ?
O12 C42 1.318(8) . ?
O12 C43 1.476(8) . ?
C1 C2 1.518(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.509(11) . ?
C2 C10 1.535(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.506(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.546(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.505(10) . ?
C5 C6 1.532(11) . ?
C5 H5 1.0000 . ?
C6 C8 1.533(12) . ?
C6 C7 1.544(12) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.527(10) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C26 1.388(9) . ?
C12 C13 1.424(9) . ?
C13 C17 1.417(11) . ?
C13 C14 1.438(11) . ?
C14 O5 1.407(12) . ?
C14 O5A 1.445(13) . ?
O5 C15 1.482(11) . ?
C15 C16 1.535(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5A C15A 1.478(12) . ?
C15A C16A 1.519(12) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.409(10) . ?
C17 C25 1.459(10) . ?
C18 C19 1.418(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.347(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(9) . ?
C21 H21 0.9500 . ?
C22 C25 1.410(11) . ?
C23 C24 1.528(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(9) . ?
C26 C27 1.450(8) . ?
C27 C41 1.398(9) . ?
C27 C28 1.406(8) . ?
C28 C29 1.400(9) . ?
C28 C36 1.457(9) . ?
C29 C32 1.397(8) . ?
C30 C31 1.484(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.394(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.429(9) . ?
C37 C41 1.384(9) . ?
C37 C38 1.459(9) . ?
C39 C40A 1.46(2) . ?
C39 C40 1.506(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C43 C44 1.498(11) . ?
C43 C52 1.514(11) . ?
C43 H43 1.0000 . ?
C44 C48 1.523(10) . ?
C44 C45 1.557(12) . ?
C44 H44 1.0000 . ?
C45 C46 1.378(19) . ?
C45 C47 1.500(14) . ?
C45 C46A 1.59(2) . ?
C45 H45 1.0000 . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.517(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.530(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.517(9) . ?
C50 C51 1.528(11) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

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
C11 O1 C9 114.7(6) . . ?
C11 O3 C12 115.3(6) . . ?
C22 O6 C23 120.7(7) . . ?
C29 O7 C30 121.8(5) . . ?
C38 O9 C39 116.1(7) . . ?
C42 O10 C41 118.1(5) . . ?
C42 O12 C43 118.1(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.4(7) . . ?
C3 C2 C10 110.0(7) . . ?
C1 C2 C10 109.5(7) . . ?
C3 C2 H2 108.2 . . ?
C1 C2 H2 108.2 . . ?
C10 C2 H2 108.2 . . ?
C4 C3 C2 111.9(7) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 112.5(7) . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C9 C5 C6 113.9(7) . . ?
C9 C5 C4 107.0(7) . . ?
C6 C5 C4 114.2(7) . . ?
C9 C5 H5 107.1 . . ?
C6 C5 H5 107.1 . . ?
C4 C5 H5 107.1 . . ?
C5 C6 C8 112.9(8) . . ?
C5 C6 C7 112.8(8) . . ?
C8 C6 C7 109.3(8) . . ?
C5 C6 H6 107.2 . . ?
C8 C6 H6 107.2 . . ?
C7 C6 H6 107.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C5 107.6(6) . . ?
O1 C9 C10 107.2(6) . . ?
C5 C9 C10 112.3(6) . . ?
O1 C9 H9 109.9 . . ?
C5 C9 H9 109.9 . . ?
C10 C9 H9 109.9 . . ?
C9 C10 C2 109.6(7) . . ?
C9 C10 H10A 109.7 . . ?
C2 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C2 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O2 C11 O1 128.2(7) . . ?
O2 C11 O3 124.5(8) . . ?
O1 C11 O3 107.2(7) . . ?
C26 C12 O3 120.6(6) . . ?
C26 C12 C13 111.4(6) . . ?
O3 C12 C13 127.8(7) . . ?
C17 C13 C12 106.7(6) . . ?
C17 C13 C14 123.1(8) . . ?
C12 C13 C14 130.0(9) . . ?
O4 C14 O5 122.6(11) . . ?
O4 C14 C13 130.0(10) . . ?
O5 C14 C13 107.4(10) . . ?
O4 C14 O5A 119.0(14) . . ?
C13 C14 O5A 108.1(13) . . ?
C14 O5 C15 106.0(15) . . ?
O5 C15 C16 108.4(16) . . ?
O5 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O5 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 O5A C15A 127(2) . . ?
O5A C15A C16A 111(2) . . ?
O5A C15A H15C 109.5 . . ?
C16A C15A H15C 109.5 . . ?
O5A C15A H15D 109.5 . . ?
C16A C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C17 C13 125.0(8) . . ?
C18 C17 C25 128.7(9) . . ?
C13 C17 C25 106.1(6) . . ?
C17 C18 C19 124.5(9) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C20 C19 C18 132.3(9) . . ?
C20 C19 H19 113.9 . . ?
C18 C19 H19 113.9 . . ?
C21 C20 C19 128.6(10) . . ?
C21 C20 H20 115.7 . . ?
C19 C20 H20 115.7 . . ?
C20 C21 C22 129.9(11) . . ?
C20 C21 H21 115.0 . . ?
C22 C21 H21 115.0 . . ?
O6 C22 C21 120.0(8) . . ?
O6 C22 C25 111.9(6) . . ?
C21 C22 C25 128.1(8) . . ?
O6 C23 C24 104.6(7) . . ?
O6 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O6 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C22 124.3(7) . . ?
C26 C25 C17 109.5(7) . . ?
C22 C25 C17 125.8(7) . . ?
C12 C26 C25 106.1(6) . . ?
C12 C26 C27 124.1(6) . . ?
C25 C26 C27 129.7(7) . . ?
C41 C27 C28 105.6(5) . . ?
C41 C27 C26 123.8(6) . . ?
C28 C27 C26 130.6(6) . . ?
C29 C28 C27 124.1(6) . . ?
C29 C28 C36 126.8(6) . . ?
C27 C28 C36 108.8(6) . . ?
O7 C29 C32 119.2(6) . . ?
O7 C29 C28 112.5(5) . . ?
C32 C29 C28 128.3(7) . . ?
O7 C30 C31 105.8(6) . . ?
O7 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
O7 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C29 127.5(7) . . ?
C33 C32 H32 116.2 . . ?
C29 C32 H32 116.2 . . ?
C34 C33 C32 131.1(7) . . ?
C34 C33 H33 114.5 . . ?
C32 C33 H33 114.5 . . ?
C33 C34 C35 128.8(7) . . ?
C33 C34 H34 115.6 . . ?
C35 C34 H34 115.6 . . ?
C34 C35 C36 128.1(7) . . ?
C34 C35 H35 116.0 . . ?
C36 C35 H35 116.0 . . ?
C35 C36 C37 124.6(7) . . ?
C35 C36 C28 128.9(6) . . ?
C37 C36 C28 106.5(5) . . ?
C41 C37 C36 106.3(6) . . ?
C41 C37 C38 127.4(7) . . ?
C36 C37 C38 126.3(7) . . ?
O8 C38 O9 122.2(7) . . ?
O8 C38 C37 125.8(8) . . ?
O9 C38 C37 112.0(7) . . ?
C40A C39 O9 111.8(13) . . ?
O9 C39 C40 106.0(12) . . ?
O9 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O9 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C40A C39 H39C 109.2 . . ?
O9 C39 H39C 109.2 . . ?
C40A C39 H39D 109.2 . . ?
O9 C39 H39D 109.2 . . ?
H39C C39 H39D 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40A H40D 109.5 . . ?
C39 C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39 C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37 C41 C27 112.7(6) . . ?
C37 C41 O10 126.9(6) . . ?
C27 C41 O10 120.2(6) . . ?
O11 C42 O12 127.5(7) . . ?
O11 C42 O10 125.6(7) . . ?
O12 C42 O10 106.8(6) . . ?
O12 C43 C44 106.7(6) . . ?
O12 C43 C52 106.2(6) . . ?
C44 C43 C52 113.1(7) . . ?
O12 C43 H43 110.2 . . ?
C44 C43 H43 110.2 . . ?
C52 C43 H43 110.2 . . ?
C43 C44 C48 108.0(7) . . ?
C43 C44 C45 112.7(8) . . ?
C48 C44 C45 113.0(7) . . ?
C43 C44 H44 107.6 . . ?
C48 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C46 C45 C47 109.8(14) . . ?
C46 C45 C44 116.6(12) . . ?
C47 C45 C44 115.1(10) . . ?
C47 C45 C46A 128.7(13) . . ?
C44 C45 C46A 111.5(11) . . ?
C46 C45 H45 104.6 . . ?
C47 C45 H45 104.6 . . ?
C44 C45 H45 104.6 . . ?
C47 C45 H45A 97.2 . . ?
C44 C45 H45A 97.2 . . ?
C46A C45 H45A 97.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C44 112.2(7) . . ?
C49 C48 H48A 109.2 . . ?
C44 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C44 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 111.8(7) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C52 C50 C51 110.9(7) . . ?
C52 C50 C49 108.8(7) . . ?
C51 C50 C49 112.4(7) . . ?
C52 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
C49 C50 H50 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C43 C52 C50 113.3(7) . . ?
C43 C52 H52A 108.9 . . ?
C50 C52 H52A 108.9 . . ?
C43 C52 H52B 108.9 . . ?
C50 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?

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
C1 C2 C3 C4 -177.3(7) . . . . ?
C10 C2 C3 C4 -54.9(9) . . . . ?
C2 C3 C4 C5 56.3(10) . . . . ?
C3 C4 C5 C9 -56.6(9) . . . . ?
C3 C4 C5 C6 176.3(8) . . . . ?
C9 C5 C6 C8 -62.3(10) . . . . ?
C4 C5 C6 C8 61.1(11) . . . . ?
C9 C5 C6 C7 173.2(7) . . . . ?
C4 C5 C6 C7 -63.4(10) . . . . ?
C11 O1 C9 C5 141.5(7) . . . . ?
C11 O1 C9 C10 -97.6(8) . . . . ?
C6 C5 C9 O1 -56.1(9) . . . . ?
C4 C5 C9 O1 176.6(6) . . . . ?
C6 C5 C9 C10 -173.8(7) . . . . ?
C4 C5 C9 C10 59.0(8) . . . . ?
O1 C9 C10 C2 -178.3(6) . . . . ?
C5 C9 C10 C2 -60.4(9) . . . . ?
C3 C2 C10 C9 56.0(9) . . . . ?
C1 C2 C10 C9 -180.0(7) . . . . ?
C9 O1 C11 O2 -0.5(13) . . . . ?
C9 O1 C11 O3 179.7(6) . . . . ?
C12 O3 C11 O2 -9.0(12) . . . . ?
C12 O3 C11 O1 170.8(6) . . . . ?
C11 O3 C12 C26 -88.9(8) . . . . ?
C11 O3 C12 C13 95.9(9) . . . . ?
C26 C12 C13 C17 0.2(8) . . . . ?
O3 C12 C13 C17 175.8(6) . . . . ?
C26 C12 C13 C14 174.8(9) . . . . ?
O3 C12 C13 C14 -9.6(14) . . . . ?
C17 C13 C14 O4 -10.2(18) . . . . ?
C12 C13 C14 O4 176.1(11) . . . . ?
C17 C13 C14 O5 167.5(11) . . . . ?
C12 C13 C14 O5 -6.3(16) . . . . ?
C17 C13 C14 O5A -169.8(13) . . . . ?
C12 C13 C14 O5A 16.4(17) . . . . ?
O4 C14 O5 C15 -1(2) . . . . ?
C13 C14 O5 C15 -178.8(13) . . . . ?
C14 O5 C15 C16 -82(2) . . . . ?
O4 C14 O5A C15A 16(3) . . . . ?
C13 C14 O5A C15A 178(2) . . . . ?
C14 O5A C15A C16A 80(4) . . . . ?
C12 C13 C17 C18 172.9(7) . . . . ?
C14 C13 C17 C18 -2.1(13) . . . . ?
C12 C13 C17 C25 -2.2(8) . . . . ?
C14 C13 C17 C25 -177.2(8) . . . . ?
C13 C17 C18 C19 -178.6(8) . . . . ?
C25 C17 C18 C19 -4.6(13) . . . . ?
C17 C18 C19 C20 0.2(17) . . . . ?
C18 C19 C20 C21 -6(2) . . . . ?
C19 C20 C21 C22 6(2) . . . . ?
C23 O6 C22 C21 -12.0(12) . . . . ?
C23 O6 C22 C25 167.3(7) . . . . ?
C20 C21 C22 O6 -174.8(10) . . . . ?
C20 C21 C22 C25 6.0(17) . . . . ?
C22 O6 C23 C24 -175.1(8) . . . . ?
O6 C22 C25 C26 -9.0(11) . . . . ?
C21 C22 C25 C26 170.2(8) . . . . ?
O6 C22 C25 C17 162.8(7) . . . . ?
C21 C22 C25 C17 -17.9(14) . . . . ?
C18 C17 C25 C26 -171.4(7) . . . . ?
C13 C17 C25 C26 3.5(8) . . . . ?
C18 C17 C25 C22 15.7(12) . . . . ?
C13 C17 C25 C22 -169.4(7) . . . . ?
O3 C12 C26 C25 -174.0(6) . . . . ?
C13 C12 C26 C25 1.9(8) . . . . ?
O3 C12 C26 C27 9.6(10) . . . . ?
C13 C12 C26 C27 -174.5(6) . . . . ?
C22 C25 C26 C12 169.7(7) . . . . ?
C17 C25 C26 C12 -3.3(8) . . . . ?
C22 C25 C26 C27 -14.2(12) . . . . ?
C17 C25 C26 C27 172.8(6) . . . . ?
C12 C26 C27 C41 99.0(8) . . . . ?
C25 C26 C27 C41 -76.5(9) . . . . ?
C12 C26 C27 C28 -79.5(9) . . . . ?
C25 C26 C27 C28 105.0(9) . . . . ?
C41 C27 C28 C29 176.2(6) . . . . ?
C26 C27 C28 C29 -5.1(12) . . . . ?
C41 C27 C28 C36 1.5(7) . . . . ?
C26 C27 C28 C36 -179.8(6) . . . . ?
C30 O7 C29 C32 16.9(11) . . . . ?
C30 O7 C29 C28 -163.1(7) . . . . ?
C27 C28 C29 O7 -1.2(10) . . . . ?
C36 C28 C29 O7 172.5(6) . . . . ?
C27 C28 C29 C32 178.8(7) . . . . ?
C36 C28 C29 C32 -7.5(12) . . . . ?
C29 O7 C30 C31 157.7(8) . . . . ?
O7 C29 C32 C33 -179.7(8) . . . . ?
C28 C29 C32 C33 0.3(14) . . . . ?
C29 C32 C33 C34 3.9(16) . . . . ?
C32 C33 C34 C35 0.1(17) . . . . ?
C33 C34 C35 C36 -3.9(15) . . . . ?
C34 C35 C36 C37 -178.0(8) . . . . ?
C34 C35 C36 C28 -0.5(13) . . . . ?
C29 C28 C36 C35 7.7(12) . . . . ?
C27 C28 C36 C35 -177.8(7) . . . . ?
C29 C28 C36 C37 -174.4(6) . . . . ?
C27 C28 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C41 176.3(7) . . . . ?
C28 C36 C37 C41 -1.7(8) . . . . ?
C35 C36 C37 C38 -2.2(12) . . . . ?
C28 C36 C37 C38 179.7(7) . . . . ?
C39 O9 C38 O8 1.5(14) . . . . ?
C39 O9 C38 C37 -176.8(9) . . . . ?
C41 C37 C38 O8 176.2(8) . . . . ?
C36 C37 C38 O8 -5.5(13) . . . . ?
C41 C37 C38 O9 -5.6(11) . . . . ?
C36 C37 C38 O9 172.6(7) . . . . ?
C38 O9 C39 C40A 170(2) . . . . ?
C38 O9 C39 C40 109.8(15) . . . . ?
C36 C37 C41 C27 2.8(8) . . . . ?
C38 C37 C41 C27 -178.6(7) . . . . ?
C36 C37 C41 O10 -171.9(6) . . . . ?
C38 C37 C41 O10 6.6(12) . . . . ?
C28 C27 C41 C37 -2.7(8) . . . . ?
C26 C27 C41 C37 178.5(6) . . . . ?
C28 C27 C41 O10 172.4(6) . . . . ?
C26 C27 C41 O10 -6.4(10) . . . . ?
C42 O10 C41 C37 -93.9(8) . . . . ?
C42 O10 C41 C27 91.7(8) . . . . ?
C43 O12 C42 O11 -6.8(12) . . . . ?
C43 O12 C42 O10 170.9(6) . . . . ?
C41 O10 C42 O11 1.5(11) . . . . ?
C41 O10 C42 O12 -176.2(5) . . . . ?
C42 O12 C43 C44 147.9(7) . . . . ?
C42 O12 C43 C52 -91.2(8) . . . . ?
O12 C43 C44 C48 172.0(6) . . . . ?
C52 C43 C44 C48 55.6(9) . . . . ?
O12 C43 C44 C45 -62.5(9) . . . . ?
C52 C43 C44 C45 -178.9(7) . . . . ?
C43 C44 C45 C46 166.5(15) . . . . ?
C48 C44 C45 C46 -70.8(18) . . . . ?
C43 C44 C45 C47 -62.7(12) . . . . ?
C48 C44 C45 C47 60.1(12) . . . . ?
C43 C44 C45 C46A 95.1(13) . . . . ?
C48 C44 C45 C46A -142.1(13) . . . . ?
C43 C44 C48 C49 -57.2(10) . . . . ?
C45 C44 C48 C49 177.5(8) . . . . ?
C44 C48 C49 C50 58.2(10) . . . . ?
C48 C49 C50 C52 -53.6(10) . . . . ?
C48 C49 C50 C51 -176.8(7) . . . . ?
O12 C43 C52 C50 -172.5(6) . . . . ?
C44 C43 C52 C50 -55.8(10) . . . . ?
C51 C50 C52 C43 176.5(7) . . . . ?
C49 C50 C52 C43 52.3(10) . . . . ?

_refine_diff_density_max         0.237
_refine_diff_density_min         -0.186
_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_s16sel7
_database_code_depnum_ccdc_archive 'CCDC 2421195'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 O8'
_chemical_formula_sum            'C30 H30 O8'
_chemical_formula_weight         518.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0912(3)
_cell_length_b                   9.4533(4)
_cell_length_c                   37.611(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2521.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4082
_cell_measurement_theta_min      4.6500
_cell_measurement_theta_max      68.1100

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_T_min  0.71798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.739
_oxdiff_exptl_absorpt_empirical_full_max 1.353
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13591
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         4.824
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4633
_reflns_number_gt                4133
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
OH hydrogen atoms have been localised in the diference Fourier map 
and were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+3.0201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_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 1473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(17)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4633
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1545
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_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
O1 O 0.0130(6) 0.4794(4) 0.35492(10) 0.0290(8) Uani 1 1 d . . . . .
H1 H -0.063(11) 0.491(8) 0.3327(19) 0.05(2) Uiso 1 1 d . . . . .
O2 O -0.0965(5) 0.5929(4) 0.29473(10) 0.0305(9) Uani 1 1 d . . . . .
O3 O 0.0727(5) 0.7670(4) 0.26927(9) 0.0276(8) Uani 1 1 d . . . . .
O4 O 0.6558(6) 0.6337(4) 0.40565(9) 0.0288(8) Uani 1 1 d . . . . .
O5 O 0.3021(6) 0.6723(4) 0.44862(9) 0.0316(9) Uani 1 1 d . . . . .
H5 H 0.302(9) 0.676(6) 0.4750(15) 0.024(14) Uiso 1 1 d . . . . .
O6 O 0.2968(8) 0.5819(4) 0.51399(10) 0.0427(11) Uani 1 1 d . . . . .
O7 O 0.3121(6) 0.3515(4) 0.52660(9) 0.0279(8) Uani 1 1 d . . . . .
O8 O 0.3551(5) 0.2922(4) 0.34693(9) 0.0241(8) Uani 1 1 d . . . . .
C1 C 0.1599(8) 0.5649(5) 0.35032(13) 0.0219(10) Uani 1 1 d . . . . .
C2 C 0.1852(7) 0.6621(5) 0.32224(12) 0.0221(10) Uani 1 1 d . . . . .
C3 C 0.0414(7) 0.6698(5) 0.29491(13) 0.0236(10) Uani 1 1 d . . . . .
C4 C -0.0688(8) 0.7728(6) 0.24105(14) 0.0290(12) Uani 1 1 d . . . . .
H4A H -0.0689 0.8682 0.2302 0.035 Uiso 1 1 calc R U . . .
H4B H -0.1954 0.7556 0.2513 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0285(9) 0.6637(6) 0.21281(15) 0.0361(13) Uani 1 1 d . . . . .
H5A H -0.1146 0.6775 0.1927 0.054 Uiso 1 1 calc R U . . .
H5B H -0.0467 0.5688 0.2227 0.054 Uiso 1 1 calc R U . . .
H5C H 0.1020 0.6738 0.2046 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3611(7) 0.7328(5) 0.32781(12) 0.0216(10) Uani 1 1 d . . . . .
C7 C 0.4334(8) 0.8358(5) 0.30555(13) 0.0249(11) Uani 1 1 d . . . . .
H7 H 0.3575 0.8588 0.2856 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6022(8) 0.9107(6) 0.30833(14) 0.0289(12) Uani 1 1 d . . . . .
H8 H 0.6246 0.9797 0.2905 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7407(8) 0.8966(6) 0.33393(14) 0.0296(12) Uani 1 1 d . . . . .
H9 H 0.8469 0.9568 0.3310 0.035 Uiso 1 1 calc R U . . .
C10 C 0.7481(7) 0.8073(5) 0.36348(14) 0.0256(11) Uani 1 1 d . . . . .
H10 H 0.8596 0.8155 0.3773 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6196(7) 0.7089(5) 0.37580(13) 0.0231(11) Uani 1 1 d . . . . .
C12 C 0.8209(8) 0.6670(6) 0.42722(13) 0.0304(11) Uani 1 1 d . . . . .
H12A H 0.8297 0.7702 0.4313 0.036 Uiso 1 1 calc R U . . .
H12B H 0.9374 0.6350 0.4152 0.036 Uiso 1 1 calc R U . . .
C13 C 0.7961(9) 0.5901(6) 0.46207(15) 0.0371(14) Uani 1 1 d . . . . .
H13A H 0.9016 0.6129 0.4779 0.056 Uiso 1 1 calc R U . . .
H13B H 0.7932 0.4879 0.4578 0.056 Uiso 1 1 calc R U . . .
H13C H 0.6775 0.6196 0.4732 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4415(7) 0.6729(5) 0.36076(12) 0.0221(10) Uani 1 1 d . . . . .
C15 C 0.3171(8) 0.5699(5) 0.37427(13) 0.0221(10) Uani 1 1 d . . . . .
C16 C 0.3240(7) 0.4814(5) 0.40606(13) 0.0225(10) Uani 1 1 d . . . . .
C17 C 0.3129(8) 0.5350(5) 0.44091(14) 0.0244(11) Uani 1 1 d . . . . .
C18 C 0.3119(8) 0.4249(5) 0.46639(13) 0.0227(10) Uani 1 1 d . . . . .
C19 C 0.3064(8) 0.4582(6) 0.50348(14) 0.0273(11) Uani 1 1 d . . . . .
C20 C 0.3138(9) 0.3895(6) 0.56382(13) 0.0313(12) Uani 1 1 d . . . . .
H20A H 0.1950 0.4383 0.5702 0.038 Uiso 1 1 calc R U . . .
H20B H 0.4202 0.4545 0.5688 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3345(9) 0.2572(7) 0.58535(15) 0.0394(14) Uani 1 1 d . . . . .
H21A H 0.3575 0.2821 0.6103 0.059 Uiso 1 1 calc R U . . .
H21B H 0.4410 0.2019 0.5763 0.059 Uiso 1 1 calc R U . . .
H21C H 0.2187 0.2012 0.5836 0.059 Uiso 1 1 calc R U . . .
C22 C 0.3186(7) 0.2957(5) 0.44727(13) 0.0219(10) Uani 1 1 d . . . . .
C23 C 0.3109(8) 0.1615(5) 0.46261(13) 0.0264(11) Uani 1 1 d . . . . .
H23 H 0.3083 0.1597 0.4879 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3064(9) 0.0281(5) 0.44588(15) 0.0296(12) Uani 1 1 d . . . . .
H24 H 0.2981 -0.0512 0.4613 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3125(8) -0.0019(5) 0.41049(14) 0.0288(12) Uani 1 1 d . . . . .
H25 H 0.3030 -0.0994 0.4046 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3305(8) 0.0901(5) 0.38163(14) 0.0271(11) Uani 1 1 d . . . . .
H26 H 0.3373 0.0451 0.3591 0.033 Uiso 1 1 calc R U . . .
C27 C 0.3401(7) 0.2350(6) 0.38063(12) 0.0221(10) Uani 1 1 d . . . . .
C28 C 0.5457(8) 0.3158(6) 0.33533(14) 0.0295(12) Uani 1 1 d . . . . .
H28A H 0.6197 0.2273 0.3373 0.035 Uiso 1 1 calc R U . . .
H28B H 0.6065 0.3888 0.3503 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5392(9) 0.3641(7) 0.29738(14) 0.0354(13) Uani 1 1 d . . . . .
H29A H 0.6659 0.3920 0.2897 0.053 Uiso 1 1 calc R U . . .
H29B H 0.4536 0.4451 0.2953 0.053 Uiso 1 1 calc R U . . .
H29C H 0.4937 0.2867 0.2823 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3270(7) 0.3326(5) 0.40893(12) 0.0199(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.330(6) . ?
O1 H1 1.00(7) . ?
O2 C3 1.219(7) . ?
O3 C3 1.350(6) . ?
O3 C4 1.462(6) . ?
O4 C11 1.353(6) . ?
O4 C12 1.459(6) . ?
O5 C17 1.331(6) . ?
O5 H5 0.99(5) . ?
O6 C19 1.237(7) . ?
O7 C19 1.332(6) . ?
O7 C20 1.446(6) . ?
O8 C27 1.382(6) . ?
O8 C28 1.438(6) . ?
C1 C2 1.412(7) . ?
C1 C15 1.434(7) . ?
C2 C6 1.431(7) . ?
C2 C3 1.450(7) . ?
C4 C5 1.508(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.383(7) . ?
C6 C14 1.477(7) . ?
C7 C8 1.394(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C14 1.425(7) . ?
C12 C13 1.509(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.409(7) . ?
C15 C16 1.460(7) . ?
C16 C17 1.407(7) . ?
C16 C30 1.411(7) . ?
C17 C18 1.415(7) . ?
C18 C22 1.418(7) . ?
C18 C19 1.431(7) . ?
C20 C21 1.497(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.395(7) . ?
C22 C30 1.485(7) . ?
C23 C24 1.409(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.412(7) . ?
C28 C29 1.499(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C1 O1 H1 104(4) . . ?
C3 O3 C4 115.5(4) . . ?
C11 O4 C12 120.0(4) . . ?
C17 O5 H5 105(3) . . ?
C19 O7 C20 116.4(4) . . ?
C27 O8 C28 114.3(4) . . ?
O1 C1 C2 126.4(5) . . ?
O1 C1 C15 123.2(4) . . ?
C2 C1 C15 110.5(5) . . ?
C1 C2 C6 107.8(4) . . ?
C1 C2 C3 118.3(5) . . ?
C6 C2 C3 133.9(4) . . ?
O2 C3 O3 122.3(5) . . ?
O2 C3 C2 122.6(5) . . ?
O3 C3 C2 115.1(4) . . ?
O3 C4 C5 110.8(4) . . ?
O3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 124.3(5) . . ?
C7 C6 C14 129.4(5) . . ?
C2 C6 C14 106.3(4) . . ?
C6 C7 C8 129.1(5) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C9 C8 C7 127.9(5) . . ?
C9 C8 H8 116.1 . . ?
C7 C8 H8 116.1 . . ?
C8 C9 C10 129.7(5) . . ?
C8 C9 H9 115.1 . . ?
C10 C9 H9 115.1 . . ?
C11 C10 C9 130.4(5) . . ?
C11 C10 H10 114.8 . . ?
C9 C10 H10 114.8 . . ?
O4 C11 C10 120.4(5) . . ?
O4 C11 C14 111.8(4) . . ?
C10 C11 C14 127.7(5) . . ?
O4 C12 C13 106.6(5) . . ?
O4 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O4 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C11 125.2(5) . . ?
C15 C14 C6 109.0(4) . . ?
C11 C14 C6 125.7(5) . . ?
C14 C15 C1 106.4(4) . . ?
C14 C15 C16 132.1(5) . . ?
C1 C15 C16 121.5(5) . . ?
C17 C16 C30 106.8(4) . . ?
C17 C16 C15 123.7(5) . . ?
C30 C16 C15 129.4(5) . . ?
O5 C17 C16 123.9(5) . . ?
O5 C17 C18 124.7(5) . . ?
C16 C17 C18 111.5(4) . . ?
C17 C18 C22 106.9(4) . . ?
C17 C18 C19 119.9(4) . . ?
C22 C18 C19 133.2(4) . . ?
O6 C19 O7 120.6(5) . . ?
O6 C19 C18 121.4(5) . . ?
O7 C19 C18 118.0(5) . . ?
O7 C20 C21 108.5(5) . . ?
O7 C20 H20A 110.0 . . ?
C21 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
C21 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 124.9(4) . . ?
C23 C22 C30 128.1(4) . . ?
C18 C22 C30 107.0(4) . . ?
C22 C23 C24 129.0(5) . . ?
C22 C23 H23 115.5 . . ?
C24 C23 H23 115.5 . . ?
C25 C24 C23 128.5(5) . . ?
C25 C24 H24 115.8 . . ?
C23 C24 H24 115.8 . . ?
C24 C25 C26 129.3(5) . . ?
C24 C25 H25 115.4 . . ?
C26 C25 H25 115.4 . . ?
C27 C26 C25 130.3(5) . . ?
C27 C26 H26 114.8 . . ?
C25 C26 H26 114.8 . . ?
C26 C27 O8 114.8(4) . . ?
C26 C27 C30 128.9(5) . . ?
O8 C27 C30 116.2(4) . . ?
O8 C28 C29 107.9(4) . . ?
O8 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O8 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 C27 126.5(5) . . ?
C16 C30 C22 107.9(4) . . ?
C27 C30 C22 125.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C6 179.5(5) . . . . ?
C15 C1 C2 C6 -0.3(6) . . . . ?
O1 C1 C2 C3 -1.4(8) . . . . ?
C15 C1 C2 C3 178.8(4) . . . . ?
C4 O3 C3 O2 -0.6(7) . . . . ?
C4 O3 C3 C2 178.4(4) . . . . ?
C1 C2 C3 O2 -2.3(7) . . . . ?
C6 C2 C3 O2 176.4(5) . . . . ?
C1 C2 C3 O3 178.7(4) . . . . ?
C6 C2 C3 O3 -2.5(8) . . . . ?
C3 O3 C4 C5 -84.3(6) . . . . ?
C1 C2 C6 C7 180.0(5) . . . . ?
C3 C2 C6 C7 1.1(9) . . . . ?
C1 C2 C6 C14 0.2(5) . . . . ?
C3 C2 C6 C14 -178.7(5) . . . . ?
C2 C6 C7 C8 -179.8(5) . . . . ?
C14 C6 C7 C8 0.0(9) . . . . ?
C6 C7 C8 C9 1.8(10) . . . . ?
C7 C8 C9 C10 -0.9(10) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C12 O4 C11 C10 6.8(7) . . . . ?
C12 O4 C11 C14 -172.8(4) . . . . ?
C9 C10 C11 O4 -179.4(5) . . . . ?
C9 C10 C11 C14 0.2(10) . . . . ?
C11 O4 C12 C13 167.0(5) . . . . ?
O4 C11 C14 C15 -1.3(7) . . . . ?
C10 C11 C14 C15 179.0(5) . . . . ?
O4 C11 C14 C6 -178.6(5) . . . . ?
C10 C11 C14 C6 1.8(8) . . . . ?
C7 C6 C14 C15 -179.8(5) . . . . ?
C2 C6 C14 C15 0.0(5) . . . . ?
C7 C6 C14 C11 -2.2(8) . . . . ?
C2 C6 C14 C11 177.6(5) . . . . ?
C11 C14 C15 C1 -177.8(5) . . . . ?
C6 C14 C15 C1 -0.2(5) . . . . ?
C11 C14 C15 C16 4.0(9) . . . . ?
C6 C14 C15 C16 -178.4(5) . . . . ?
O1 C1 C15 C14 -179.5(5) . . . . ?
C2 C1 C15 C14 0.3(6) . . . . ?
O1 C1 C15 C16 -1.1(8) . . . . ?
C2 C1 C15 C16 178.8(4) . . . . ?
C14 C15 C16 C17 66.2(8) . . . . ?
C1 C15 C16 C17 -111.8(6) . . . . ?
C14 C15 C16 C30 -119.5(7) . . . . ?
C1 C15 C16 C30 62.5(8) . . . . ?
C30 C16 C17 O5 -178.1(5) . . . . ?
C15 C16 C17 O5 -2.7(9) . . . . ?
C30 C16 C17 C18 1.1(7) . . . . ?
C15 C16 C17 C18 176.5(5) . . . . ?
O5 C17 C18 C22 177.9(5) . . . . ?
C16 C17 C18 C22 -1.3(7) . . . . ?
O5 C17 C18 C19 -2.5(9) . . . . ?
C16 C17 C18 C19 178.3(5) . . . . ?
C20 O7 C19 O6 -2.3(8) . . . . ?
C20 O7 C19 C18 177.6(5) . . . . ?
C17 C18 C19 O6 2.2(9) . . . . ?
C22 C18 C19 O6 -178.4(6) . . . . ?
C17 C18 C19 O7 -177.8(5) . . . . ?
C22 C18 C19 O7 1.6(10) . . . . ?
C19 O7 C20 C21 -175.9(5) . . . . ?
C17 C18 C22 C23 -176.8(5) . . . . ?
C19 C18 C22 C23 3.7(10) . . . . ?
C17 C18 C22 C30 0.9(6) . . . . ?
C19 C18 C22 C30 -178.5(6) . . . . ?
C18 C22 C23 C24 176.3(6) . . . . ?
C30 C22 C23 C24 -1.0(10) . . . . ?
C22 C23 C24 C25 1.5(11) . . . . ?
C23 C24 C25 C26 2.2(11) . . . . ?
C24 C25 C26 C27 -2.7(12) . . . . ?
C25 C26 C27 O8 -179.1(6) . . . . ?
C25 C26 C27 C30 -2.7(11) . . . . ?
C28 O8 C27 C26 -92.6(6) . . . . ?
C28 O8 C27 C30 90.6(5) . . . . ?
C27 O8 C28 C29 174.5(4) . . . . ?
C17 C16 C30 C27 -179.0(5) . . . . ?
C15 C16 C30 C27 5.9(9) . . . . ?
C17 C16 C30 C22 -0.4(6) . . . . ?
C15 C16 C30 C22 -175.5(5) . . . . ?
C26 C27 C30 C16 -175.0(6) . . . . ?
O8 C27 C30 C16 1.3(8) . . . . ?
C26 C27 C30 C22 6.6(9) . . . . ?
O8 C27 C30 C22 -177.0(4) . . . . ?
C23 C22 C30 C16 177.3(5) . . . . ?
C18 C22 C30 C16 -0.3(6) . . . . ?
C23 C22 C30 C27 -4.1(8) . . . . ?
C18 C22 C30 C27 178.3(5) . . . . ?

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
O1 H1 O2 1.00(7) 1.74(7) 2.623(5) 145(7) .
O5 H5 O6 0.99(5) 1.71(5) 2.603(5) 147(5) .

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.065



