# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

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

data_di-moose
_database_code_depnum_ccdc_archive 'CCDC 2365084'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

_vrf_PLAT601_di-moose            
;
RESPONSE:
The highest peak in the final difference electron density map
is only 0.21 e/A^3, and no solvent model is consistent
with the residual density.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H58 O6'
_chemical_formula_sum            'C42 H58 O6'
_chemical_formula_weight         658.88

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.3903(4)
_cell_length_b                   15.3731(5)
_cell_length_c                   24.4921(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.899(3)
_cell_angle_gamma                90
_cell_volume                     4288.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12659
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      31.65

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.23
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   'CAP 40.67a'
_exptl_absorpt_special_details   ?
_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  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19340
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             19340
_reflns_number_gt                9341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CAP 40.67a'
_computing_cell_refinement       'CAP 40.67a'
_computing_data_reduction        'CAP 40.67a'
_computing_structure_solution    'SHELXT 2018/2'
_computing_structure_refinement  'SHELXL 2019/2'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19340
_refine_ls_number_parameters     452
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      0.996
_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
O1 O 0.69650(13) 0.76604(9) 0.16773(6) 0.0507(4) Uani 1 1 d . . . . .
O2 O 0.69545(11) 0.88886(9) 0.24260(5) 0.0411(4) Uani 1 1 d . . . . .
O3 O 0.30541(10) 0.81157(7) 0.28631(4) 0.0253(3) Uani 1 1 d . . . . .
O4 O 0.39122(10) 0.56378(7) 0.39779(4) 0.0234(3) Uani 1 1 d . . . . .
O5 O 0.78497(12) 0.63924(8) 0.44121(5) 0.0399(4) Uani 1 1 d . . . . .
O6 O 0.70772(13) 0.74489(10) 0.51756(6) 0.0685(5) Uani 1 1 d . . . . .
C1 C 0.60679(18) 0.77345(12) 0.19402(8) 0.0340(5) Uani 1 1 d . . . . .
C2 C 0.60592(17) 0.84528(12) 0.23879(7) 0.0297(5) Uani 1 1 d . . . . .
C3 C 0.50274(16) 0.85836(12) 0.27381(7) 0.0262(4) Uani 1 1 d . . . . .
C4 C 0.41270(16) 0.80394(11) 0.26124(7) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.41301(16) 0.73625(11) 0.21916(7) 0.0282(5) Uani 1 1 d . . . . .
H5A H 0.344198 0.701739 0.215272 0.034 Uiso 1 1 calc R U . . .
C6 C 0.50174(17) 0.71876(12) 0.18569(7) 0.0303(5) Uani 1 1 d . . . . .
C7 C 0.50986(17) 0.92744(12) 0.31838(7) 0.0325(5) Uani 1 1 d . . . . .
C8 C 0.5287(2) 1.01727(12) 0.29213(8) 0.0469(6) Uani 1 1 d . . . . .
H8A H 0.462025 1.030837 0.267801 0.070 Uiso 1 1 calc R U . . .
H8B H 0.601128 1.016562 0.271096 0.070 Uiso 1 1 calc R U . . .
H8C H 0.534772 1.061594 0.320795 0.070 Uiso 1 1 calc R U . . .
C9 C 0.61391(18) 0.90669(15) 0.35720(8) 0.0531(6) Uani 1 1 d . . . . .
H9A H 0.687027 0.907042 0.336630 0.080 Uiso 1 1 calc R U . . .
H9B H 0.602559 0.849161 0.373521 0.080 Uiso 1 1 calc R U . . .
H9C H 0.618327 0.950674 0.386118 0.080 Uiso 1 1 calc R U . . .
C10 C 0.39991(18) 0.93390(13) 0.35399(8) 0.0450(6) Uani 1 1 d . . . . .
H10A H 0.331823 0.949249 0.330998 0.068 Uiso 1 1 calc R U . . .
H10B H 0.412066 0.978785 0.381917 0.068 Uiso 1 1 calc R U . . .
H10C H 0.385891 0.877764 0.371692 0.068 Uiso 1 1 calc R U . . .
C11 C 0.49759(18) 0.64923(13) 0.14111(8) 0.0399(5) Uani 1 1 d . . . . .
C12 C 0.59757(19) 0.58330(13) 0.15097(9) 0.0524(6) Uani 1 1 d . . . . .
H12A H 0.673406 0.612991 0.148303 0.079 Uiso 1 1 calc R U . . .
H12B H 0.592545 0.537149 0.123434 0.079 Uiso 1 1 calc R U . . .
H12C H 0.590368 0.557840 0.187448 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3808(2) 0.59987(14) 0.14161(9) 0.0580(7) Uani 1 1 d . . . . .
H13A H 0.316135 0.640482 0.134257 0.087 Uiso 1 1 calc R U . . .
H13B H 0.370438 0.572913 0.177467 0.087 Uiso 1 1 calc R U . . .
H13C H 0.381087 0.554649 0.113409 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5108(2) 0.69337(15) 0.08505(8) 0.0557(7) Uani 1 1 d . . . . .
H14A H 0.444610 0.732914 0.078495 0.083 Uiso 1 1 calc R U . . .
H14B H 0.511854 0.648892 0.056395 0.083 Uiso 1 1 calc R U . . .
H14C H 0.584420 0.726360 0.084610 0.083 Uiso 1 1 calc R U . . .
C15 C 0.26416(15) 0.73703(11) 0.31278(7) 0.0224(4) Uani 1 1 d . . . . .
C16 C 0.34451(15) 0.68590(11) 0.34123(6) 0.0218(4) Uani 1 1 d . . . . .
H16A H 0.425370 0.701079 0.341658 0.026 Uiso 1 1 calc R U . . .
C17 C 0.30735(15) 0.61298(11) 0.36894(6) 0.0207(4) Uani 1 1 d . . . . .
C18 C 0.19049(15) 0.58625(11) 0.36812(6) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.11354(15) 0.64177(11) 0.33976(6) 0.0231(4) Uani 1 1 d . . . . .
H19A H 0.032778 0.626319 0.339203 0.028 Uiso 1 1 calc R U . . .
C20 C 0.14444(15) 0.71779(11) 0.31219(6) 0.0215(4) Uani 1 1 d . . . . .
C21 C 0.14949(15) 0.50267(12) 0.39641(7) 0.0269(4) Uani 1 1 d . . . . .
C22 C 0.21518(17) 0.42376(12) 0.37311(8) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.187164 0.370471 0.390578 0.057 Uiso 1 1 calc R U . . .
H22B H 0.299601 0.430345 0.380287 0.057 Uiso 1 1 calc R U . . .
H22C H 0.200599 0.420247 0.333630 0.057 Uiso 1 1 calc R U . . .
C23 C 0.17054(18) 0.50909(13) 0.45808(7) 0.0413(6) Uani 1 1 d . . . . .
H23A H 0.140725 0.456535 0.475767 0.062 Uiso 1 1 calc R U . . .
H23B H 0.129495 0.560157 0.472254 0.062 Uiso 1 1 calc R U . . .
H23C H 0.254901 0.514705 0.465760 0.062 Uiso 1 1 calc R U . . .
C24 C 0.01798(16) 0.48676(13) 0.38662(8) 0.0389(5) Uani 1 1 d . . . . .
H24A H -0.004553 0.431637 0.403604 0.058 Uiso 1 1 calc R U . . .
H24B H 0.001397 0.484077 0.347271 0.058 Uiso 1 1 calc R U . . .
H24C H -0.026981 0.534396 0.402721 0.058 Uiso 1 1 calc R U . . .
C25 C 0.05377(16) 0.77545(11) 0.28259(7) 0.0257(4) Uani 1 1 d . . . . .
C26 C 0.05814(17) 0.86864(12) 0.30540(7) 0.0356(5) Uani 1 1 d . . . . .
H26A H 0.043678 0.867362 0.344731 0.053 Uiso 1 1 calc R U . . .
H26B H -0.002192 0.904087 0.287098 0.053 Uiso 1 1 calc R U . . .
H26C H 0.135701 0.893844 0.298905 0.053 Uiso 1 1 calc R U . . .
C27 C -0.07134(16) 0.74161(12) 0.28988(8) 0.0378(5) Uani 1 1 d . . . . .
H27A H -0.090032 0.741059 0.328801 0.057 Uiso 1 1 calc R U . . .
H27B H -0.077409 0.682437 0.275218 0.057 Uiso 1 1 calc R U . . .
H27C H -0.126710 0.779647 0.270294 0.057 Uiso 1 1 calc R U . . .
C28 C 0.07832(17) 0.77558(12) 0.22120(7) 0.0338(5) Uani 1 1 d . . . . .
H28A H 0.153153 0.804950 0.214655 0.051 Uiso 1 1 calc R U . . .
H28B H 0.015002 0.806370 0.201741 0.051 Uiso 1 1 calc R U . . .
H28C H 0.082475 0.715516 0.207973 0.051 Uiso 1 1 calc R U . . .
C29 C 0.48172(16) 0.61114(11) 0.42221(7) 0.0220(4) Uani 1 1 d . . . . .
C30 C 0.59457(15) 0.59414(11) 0.41076(7) 0.0233(4) Uani 1 1 d . . . . .
C31 C 0.67889(17) 0.64501(12) 0.44495(7) 0.0283(5) Uani 1 1 d . . . . .
C32 C 0.63368(19) 0.71091(13) 0.48819(8) 0.0366(5) Uani 1 1 d . . . . .
C33 C 0.50695(17) 0.72697(12) 0.49271(7) 0.0289(5) Uani 1 1 d . . . . .
C34 C 0.43921(16) 0.67633(11) 0.46046(7) 0.0255(4) Uani 1 1 d . . . . .
H34A H 0.356611 0.683585 0.462749 0.031 Uiso 1 1 calc R U . . .
C35 C 0.64293(15) 0.53020(12) 0.36892(7) 0.0278(4) Uani 1 1 d . . . . .
C36 C 0.54948(17) 0.48674(14) 0.33199(8) 0.0447(6) Uani 1 1 d . . . . .
H36A H 0.495059 0.453504 0.354515 0.067 Uiso 1 1 calc R U . . .
H36B H 0.587885 0.447491 0.306284 0.067 Uiso 1 1 calc R U . . .
H36C H 0.505971 0.531538 0.311646 0.067 Uiso 1 1 calc R U . . .
C37 C 0.72508(17) 0.57933(12) 0.33021(7) 0.0383(5) Uani 1 1 d . . . . .
H37A H 0.681090 0.625558 0.311431 0.057 Uiso 1 1 calc R U . . .
H37B H 0.756290 0.538737 0.303211 0.057 Uiso 1 1 calc R U . . .
H37C H 0.790132 0.604955 0.351357 0.057 Uiso 1 1 calc R U . . .
C38 C 0.70969(17) 0.45751(12) 0.39914(8) 0.0375(5) Uani 1 1 d . . . . .
H38A H 0.655932 0.426695 0.423278 0.056 Uiso 1 1 calc R U . . .
H38B H 0.774046 0.482846 0.420881 0.056 Uiso 1 1 calc R U . . .
H38C H 0.741704 0.416600 0.372538 0.056 Uiso 1 1 calc R U . . .
C39 C 0.4606(2) 0.79542(12) 0.53168(7) 0.0375(5) Uani 1 1 d . . . . .
C40 C 0.5122(2) 0.88462(13) 0.51752(8) 0.0535(7) Uani 1 1 d . . . . .
H40A H 0.489922 0.899984 0.479934 0.080 Uiso 1 1 calc R U . . .
H40B H 0.597966 0.882352 0.521006 0.080 Uiso 1 1 calc R U . . .
H40C H 0.481643 0.928536 0.542590 0.080 Uiso 1 1 calc R U . . .
C41 C 0.4930(2) 0.77098(14) 0.59037(8) 0.0595(7) Uani 1 1 d . . . . .
H41A H 0.578677 0.770072 0.594786 0.089 Uiso 1 1 calc R U . . .
H41B H 0.461352 0.713277 0.598641 0.089 Uiso 1 1 calc R U . . .
H41C H 0.459865 0.813892 0.615380 0.089 Uiso 1 1 calc R U . . .
C42 C 0.3268(2) 0.80147(15) 0.52720(9) 0.0612(7) Uani 1 1 d . . . . .
H42A H 0.303738 0.816608 0.489672 0.092 Uiso 1 1 calc R U . . .
H42B H 0.298640 0.846393 0.552199 0.092 Uiso 1 1 calc R U . . .
H42C H 0.292153 0.745291 0.536879 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.222(2) . ?
O2 C2 1.222(2) . ?
O3 C4 1.3812(19) . ?
O3 C15 1.4013(19) . ?
O4 C29 1.3895(19) . ?
O4 C17 1.4010(19) . ?
O5 C31 1.216(2) . ?
O6 C32 1.218(2) . ?
C1 C6 1.474(3) . ?
C1 C2 1.556(3) . ?
C2 C3 1.480(2) . ?
C3 C4 1.355(2) . ?
C3 C7 1.524(2) . ?
C4 C5 1.465(2) . ?
C5 C6 1.339(2) . ?
C5 H5A 0.9500 . ?
C6 C11 1.528(3) . ?
C7 C8 1.540(2) . ?
C7 C10 1.540(3) . ?
C7 C9 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.532(3) . ?
C11 C12 1.541(3) . ?
C11 C14 1.541(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.386(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.380(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(2) . ?
C18 C19 1.400(2) . ?
C18 C21 1.536(2) . ?
C19 C20 1.398(2) . ?
C19 H19A 0.9500 . ?
C20 C25 1.534(2) . ?
C21 C23 1.529(2) . ?
C21 C24 1.533(2) . ?
C21 C22 1.540(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
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 C27 1.530(2) . ?
C25 C28 1.534(2) . ?
C25 C26 1.538(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.346(2) . ?
C29 C34 1.460(2) . ?
C30 C31 1.487(2) . ?
C30 C35 1.529(2) . ?
C31 C32 1.559(3) . ?
C32 C33 1.470(3) . ?
C33 C34 1.344(2) . ?
C33 C39 1.521(3) . ?
C34 H34A 0.9500 . ?
C35 C38 1.535(2) . ?
C35 C36 1.539(2) . ?
C35 C37 1.540(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.525(2) . ?
C39 C42 1.530(3) . ?
C39 C40 1.534(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
C4 O3 C15 116.21(13) . . ?
C29 O4 C17 115.44(13) . . ?
O1 C1 C6 123.90(18) . . ?
O1 C1 C2 116.88(18) . . ?
C6 C1 C2 119.22(17) . . ?
O2 C2 C3 123.40(18) . . ?
O2 C2 C1 115.35(17) . . ?
C3 C2 C1 121.25(17) . . ?
C4 C3 C2 112.93(16) . . ?
C4 C3 C7 128.64(17) . . ?
C2 C3 C7 118.43(16) . . ?
C3 C4 O3 121.22(16) . . ?
C3 C4 C5 126.04(17) . . ?
O3 C4 C5 112.64(15) . . ?
C6 C5 C4 125.72(17) . . ?
C6 C5 H5A 117.1 . . ?
C4 C5 H5A 117.1 . . ?
C5 C6 C1 114.82(17) . . ?
C5 C6 C11 124.25(18) . . ?
C1 C6 C11 120.92(16) . . ?
C3 C7 C8 109.40(15) . . ?
C3 C7 C10 114.57(16) . . ?
C8 C7 C10 107.35(17) . . ?
C3 C7 C9 109.23(16) . . ?
C8 C7 C9 109.43(17) . . ?
C10 C7 C9 106.76(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C13 110.98(16) . . ?
C6 C11 C12 109.49(17) . . ?
C13 C11 C12 108.23(17) . . ?
C6 C11 C14 109.03(16) . . ?
C13 C11 C14 108.80(18) . . ?
C12 C11 C14 110.29(17) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.50(16) . . ?
C16 C15 O3 118.22(15) . . ?
C20 C15 O3 120.22(15) . . ?
C17 C16 C15 120.17(16) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 122.20(15) . . ?
C16 C17 O4 118.33(15) . . ?
C18 C17 O4 119.46(15) . . ?
C17 C18 C19 114.71(16) . . ?
C17 C18 C21 122.51(15) . . ?
C19 C18 C21 122.78(15) . . ?
C20 C19 C18 126.09(16) . . ?
C20 C19 H19A 117.0 . . ?
C18 C19 H19A 117.0 . . ?
C15 C20 C19 115.20(15) . . ?
C15 C20 C25 122.20(15) . . ?
C19 C20 C25 122.59(15) . . ?
C23 C21 C24 107.61(14) . . ?
C23 C21 C18 110.34(15) . . ?
C24 C21 C18 111.48(14) . . ?
C23 C21 C22 110.33(15) . . ?
C24 C21 C22 107.20(15) . . ?
C18 C21 C22 109.81(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C28 107.41(14) . . ?
C27 C25 C20 111.69(15) . . ?
C28 C25 C20 109.41(14) . . ?
C27 C25 C26 107.41(15) . . ?
C28 C25 C26 110.46(14) . . ?
C20 C25 C26 110.42(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 O4 120.87(15) . . ?
C30 C29 C34 126.49(16) . . ?
O4 C29 C34 112.62(15) . . ?
C29 C30 C31 113.04(16) . . ?
C29 C30 C35 128.31(16) . . ?
C31 C30 C35 118.64(16) . . ?
O5 C31 C30 123.57(17) . . ?
O5 C31 C32 115.95(16) . . ?
C30 C31 C32 120.47(17) . . ?
O6 C32 C33 123.72(19) . . ?
O6 C32 C31 116.55(19) . . ?
C33 C32 C31 119.70(16) . . ?
C34 C33 C32 114.44(17) . . ?
C34 C33 C39 124.61(18) . . ?
C32 C33 C39 120.95(17) . . ?
C33 C34 C29 125.58(17) . . ?
C33 C34 H34A 117.2 . . ?
C29 C34 H34A 117.2 . . ?
C30 C35 C38 109.01(15) . . ?
C30 C35 C36 114.84(15) . . ?
C38 C35 C36 107.47(16) . . ?
C30 C35 C37 109.03(15) . . ?
C38 C35 C37 110.64(15) . . ?
C36 C35 C37 105.81(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C41 109.86(16) . . ?
C33 C39 C42 110.64(16) . . ?
C41 C39 C42 107.98(18) . . ?
C33 C39 C40 109.81(17) . . ?
C41 C39 C40 110.20(17) . . ?
C42 C39 C40 108.32(18) . . ?
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 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_refine_diff_density_max         0.225
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_qdq
_database_code_depnum_ccdc_archive 'CCDC 2365086'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-24 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         'C34 H42 O6'
_chemical_formula_sum            'C34 H42 O6'
_chemical_formula_weight         546.67

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

_cell_length_a                   10.2098(3)
_cell_length_b                   10.4124(3)
_cell_length_c                   29.8234(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3170.48(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    15296
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      30.38

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.690
_exptl_crystal_size_mid          0.570
_exptl_crystal_size_min          0.400
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   'CAP 38.46'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62009
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9276
_reflns_number_gt                8079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     1.000
_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       'CAP 38.46'
_computing_cell_refinement       'CAP 38.46'
_computing_data_reduction        'CAP 38.46'
_computing_structure_solution    SHELXT-2018/2
_computing_structure_refinement  'SHELXL 2019/2'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 3097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(15)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9276
_refine_ls_number_parameters     437
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1726
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.058
_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 0.4271(3) 0.0288(3) 0.53364(7) 0.0849(7) Uani 1 1 d . . . . .
O2 O 0.2804(3) -0.1661(3) 0.50255(9) 0.0959(9) Uani 1 1 d . . . . .
O3 O 0.2775(2) 0.03722(15) 0.36182(5) 0.0560(4) Uani 1 1 d . . . . .
O4 O 0.2002(2) 0.5346(2) 0.30270(11) 0.0930(9) Uani 1 1 d . . . . .
O5 O 0.3956(3) 0.9090(3) 0.24634(11) 0.0972(9) Uani 1 1 d . . . . .
O6 O 0.5542(3) 0.9090(3) 0.31437(11) 0.1018(10) Uani 1 1 d . . . . .
C1 C 0.4121(2) 0.0157(3) 0.49343(8) 0.0519(5) Uani 1 1 d . . . . .
C2 C 0.3057(2) -0.0785(3) 0.47740(8) 0.0522(5) Uani 1 1 d . . . . .
C3 C 0.2428(2) -0.05949(19) 0.43301(8) 0.0460(4) Uani 1 1 d . . . . .
C4 C 0.3122(2) 0.01978(19) 0.40617(7) 0.0438(4) Uani 1 1 d . . . . .
C5 C 0.4352(2) 0.0847(2) 0.41842(8) 0.0466(4) Uani 1 1 d . . . . .
H5A H 0.479009 0.129154 0.395904 0.056 Uiso 1 1 calc R U . . .
C6 C 0.4888(2) 0.0850(2) 0.45918(8) 0.0454(4) Uani 1 1 d . . . . .
C7 C 0.1164(3) -0.1330(2) 0.42153(9) 0.0592(6) Uani 1 1 d D . . . .
C8 C 0.0153(9) -0.1131(13) 0.4576(4) 0.101(3) Uani 0.61(2) 1 d D U P A 1
H8A H -0.066870 -0.148583 0.448039 0.151 Uiso 0.61(2) 1 calc R U P A 1
H8B H 0.005023 -0.022833 0.463198 0.151 Uiso 0.61(2) 1 calc R U P A 1
H8C H 0.043179 -0.155126 0.484625 0.151 Uiso 0.61(2) 1 calc R U P A 1
C9 C 0.1570(10) -0.2755(5) 0.4207(6) 0.112(4) Uani 0.61(2) 1 d D U P A 1
H9A H 0.081896 -0.327653 0.414206 0.168 Uiso 0.61(2) 1 calc R U P A 1
H9B H 0.192055 -0.299085 0.449440 0.168 Uiso 0.61(2) 1 calc R U P A 1
H9C H 0.222415 -0.288395 0.398048 0.168 Uiso 0.61(2) 1 calc R U P A 1
C10 C 0.0621(15) -0.1009(16) 0.3750(4) 0.129(5) Uani 0.61(2) 1 d D U P A 1
H10A H -0.023279 -0.138399 0.371723 0.193 Uiso 0.61(2) 1 calc R U P A 1
H10B H 0.119549 -0.134792 0.352469 0.193 Uiso 0.61(2) 1 calc R U P A 1
H10C H 0.055879 -0.009390 0.371733 0.193 Uiso 0.61(2) 1 calc R U P A 1
C8* C 0.0391(14) -0.1615(19) 0.4651(4) 0.086(4) Uani 0.39(2) 1 d D U P A 2
H8*A H -0.047876 -0.189239 0.457575 0.129 Uiso 0.39(2) 1 calc R U P A 2
H8*B H 0.034352 -0.085008 0.483000 0.129 Uiso 0.39(2) 1 calc R U P A 2
H8*C H 0.082763 -0.227838 0.481686 0.129 Uiso 0.39(2) 1 calc R U P A 2
C9* C 0.1406(14) -0.2603(12) 0.3987(6) 0.092(4) Uani 0.39(2) 1 d D U P A 2
H9*A H 0.059130 -0.305485 0.395450 0.137 Uiso 0.39(2) 1 calc R U P A 2
H9*B H 0.199802 -0.310724 0.416440 0.137 Uiso 0.39(2) 1 calc R U P A 2
H9*C H 0.178143 -0.245724 0.369609 0.137 Uiso 0.39(2) 1 calc R U P A 2
C10* C 0.0209(10) -0.0490(11) 0.3941(5) 0.079(4) Uani 0.39(2) 1 d D U P A 2
H10D H -0.060647 -0.093632 0.390391 0.119 Uiso 0.39(2) 1 calc R U P A 2
H10E H 0.058184 -0.031475 0.365148 0.119 Uiso 0.39(2) 1 calc R U P A 2
H10F H 0.005822 0.030462 0.409579 0.119 Uiso 0.39(2) 1 calc R U P A 2
C11 C 0.6171(3) 0.1520(3) 0.47127(9) 0.0565(6) Uani 1 1 d . . . . .
C12 C 0.7052(3) 0.0615(4) 0.49842(15) 0.0851(10) Uani 1 1 d . . . . .
H12A H 0.717684 -0.017034 0.482084 0.128 Uiso 1 1 calc R U . . .
H12B H 0.664480 0.043002 0.526716 0.128 Uiso 1 1 calc R U . . .
H12C H 0.788482 0.101710 0.503460 0.128 Uiso 1 1 calc R U . . .
C13 C 0.5863(4) 0.2732(4) 0.49852(15) 0.0867(10) Uani 1 1 d . . . . .
H13A H 0.540502 0.333626 0.479938 0.130 Uiso 1 1 calc R U . . .
H13B H 0.666467 0.310945 0.508934 0.130 Uiso 1 1 calc R U . . .
H13C H 0.532521 0.250805 0.523750 0.130 Uiso 1 1 calc R U . . .
C14 C 0.6919(4) 0.1912(4) 0.42912(13) 0.0818(10) Uani 1 1 d . . . . .
H14A H 0.637813 0.246133 0.411072 0.123 Uiso 1 1 calc R U . . .
H14B H 0.714641 0.115824 0.412292 0.123 Uiso 1 1 calc R U . . .
H14C H 0.770203 0.236231 0.437473 0.123 Uiso 1 1 calc R U . . .
C15 C 0.2644(2) 0.1643(2) 0.34774(7) 0.0474(5) Uani 1 1 d . . . . .
C16 C 0.1927(4) 0.2501(3) 0.37308(9) 0.0660(7) Uani 1 1 d . . . . .
H16A H 0.156933 0.224358 0.400310 0.079 Uiso 1 1 calc R U . . .
C17 C 0.1742(4) 0.3740(3) 0.35804(11) 0.0735(9) Uani 1 1 d . . . . .
H17A H 0.125546 0.432040 0.374919 0.088 Uiso 1 1 calc R U . . .
C18 C 0.2275(3) 0.4104(3) 0.31838(11) 0.0648(7) Uani 1 1 d . . . . .
C19 C 0.2970(3) 0.3270(4) 0.29274(12) 0.0778(9) Uani 1 1 d . . . . .
H19A H 0.331697 0.354205 0.265517 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3172(3) 0.1985(3) 0.30714(10) 0.0671(7) Uani 1 1 d . . . . .
H20A H 0.364154 0.140181 0.289836 0.081 Uiso 1 1 calc R U . . .
C21 C 0.2988(3) 0.6233(2) 0.29797(9) 0.0546(6) Uani 1 1 d . . . . .
C22 C 0.2815(2) 0.7206(2) 0.26861(7) 0.0468(4) Uani 1 1 d . . . . .
C23 C 0.3844(3) 0.8191(2) 0.27166(9) 0.0546(5) Uani 1 1 d . . . . .
C24 C 0.4887(3) 0.8138(2) 0.30913(9) 0.0562(5) Uani 1 1 d . . . . .
C25 C 0.5035(2) 0.6950(2) 0.33544(8) 0.0474(4) Uani 1 1 d . . . . .
C26 C 0.4099(3) 0.6081(2) 0.32892(10) 0.0596(6) Uani 1 1 d . . . . .
H26A H 0.415132 0.531990 0.345153 0.072 Uiso 1 1 calc R U . . .
C27 C 0.1696(3) 0.7330(3) 0.23450(9) 0.0660(7) Uani 1 1 d D . . . .
C28 C 0.1126(7) 0.8684(6) 0.2387(3) 0.098(2) Uani 0.634(7) 1 d D U P B 1
H28A H 0.182156 0.930292 0.237138 0.147 Uiso 0.634(7) 1 calc R U P B 1
H28B H 0.068135 0.876572 0.266932 0.147 Uiso 0.634(7) 1 calc R U P B 1
H28C H 0.051806 0.883305 0.214718 0.147 Uiso 0.634(7) 1 calc R U P B 1
C29 C 0.0649(7) 0.6325(8) 0.2362(3) 0.117(3) Uani 0.634(7) 1 d D U P B 1
H29A H 0.104374 0.548830 0.235380 0.175 Uiso 0.634(7) 1 calc R U P B 1
H29B H 0.007548 0.642351 0.210921 0.175 Uiso 0.634(7) 1 calc R U P B 1
H29C H 0.015500 0.641704 0.263415 0.175 Uiso 0.634(7) 1 calc R U P B 1
C30 C 0.2374(8) 0.7286(9) 0.18786(16) 0.111(2) Uani 0.634(7) 1 d D U P B 1
H30A H 0.300350 0.796846 0.185818 0.167 Uiso 0.634(7) 1 calc R U P B 1
H30B H 0.172792 0.738714 0.164741 0.167 Uiso 0.634(7) 1 calc R U P B 1
H30C H 0.280939 0.647565 0.184226 0.167 Uiso 0.634(7) 1 calc R U P B 1
C28* C 0.0372(6) 0.7281(11) 0.2603(3) 0.082(3) Uani 0.366(7) 1 d D U P B 2
H28D H 0.032903 0.650421 0.277572 0.123 Uiso 0.366(7) 1 calc R U P B 2
H28E H -0.033909 0.729903 0.239233 0.123 Uiso 0.366(7) 1 calc R U P B 2
H28F H 0.030979 0.800815 0.279935 0.123 Uiso 0.366(7) 1 calc R U P B 2
C29* C 0.1643(13) 0.8470(10) 0.2029(4) 0.109(4) Uani 0.366(7) 1 d D U P B 2
H29D H 0.246399 0.854770 0.187402 0.164 Uiso 0.366(7) 1 calc R U P B 2
H29E H 0.147964 0.923954 0.219714 0.164 Uiso 0.366(7) 1 calc R U P B 2
H29F H 0.095235 0.834562 0.181462 0.164 Uiso 0.366(7) 1 calc R U P B 2
C30* C 0.1640(12) 0.6107(9) 0.2050(4) 0.098(4) Uani 0.366(7) 1 d D U P B 2
H30D H 0.250647 0.589393 0.194924 0.147 Uiso 0.366(7) 1 calc R U P B 2
H30E H 0.108705 0.626099 0.179509 0.147 Uiso 0.366(7) 1 calc R U P B 2
H30F H 0.129200 0.540672 0.222221 0.147 Uiso 0.366(7) 1 calc R U P B 2
C31 C 0.6167(3) 0.6768(3) 0.36816(10) 0.0607(6) Uani 1 1 d . . . . .
C32 C 0.7459(3) 0.6891(5) 0.34207(17) 0.1009(14) Uani 1 1 d . . . . .
H32A H 0.747266 0.627426 0.318140 0.151 Uiso 1 1 calc R U . . .
H32B H 0.818158 0.673381 0.361919 0.151 Uiso 1 1 calc R U . . .
H32C H 0.752952 0.774094 0.329851 0.151 Uiso 1 1 calc R U . . .
C33 C 0.6113(5) 0.7811(4) 0.40470(13) 0.0936(13) Uani 1 1 d . . . . .
H33A H 0.527740 0.778246 0.419404 0.140 Uiso 1 1 calc R U . . .
H33B H 0.623481 0.863953 0.391236 0.140 Uiso 1 1 calc R U . . .
H33C H 0.679463 0.766012 0.426258 0.140 Uiso 1 1 calc R U . . .
C34 C 0.6111(5) 0.5457(3) 0.39068(17) 0.0973(14) Uani 1 1 d . . . . .
H34A H 0.613610 0.479663 0.368226 0.146 Uiso 1 1 calc R U . . .
H34B H 0.531492 0.538490 0.407608 0.146 Uiso 1 1 calc R U . . .
H34C H 0.684802 0.536202 0.410409 0.146 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.217(3) . ?
O2 C2 1.208(3) . ?
O3 C4 1.381(3) . ?
O3 C15 1.395(3) . ?
O4 C21 1.374(3) . ?
O4 C18 1.403(3) . ?
O5 C23 1.209(3) . ?
O6 C24 1.205(3) . ?
C1 C6 1.476(3) . ?
C1 C2 1.540(4) . ?
C2 C3 1.485(3) . ?
C3 C4 1.351(3) . ?
C3 C7 1.538(3) . ?
C4 C5 1.472(3) . ?
C5 C6 1.333(3) . ?
C5 H5A 0.9300 . ?
C6 C11 1.527(3) . ?
C7 C8 1.506(6) . ?
C7 C9* 1.511(6) . ?
C7 C10 1.531(6) . ?
C7 C9 1.540(5) . ?
C7 C10* 1.545(6) . ?
C7 C8* 1.549(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8* H8*A 0.9600 . ?
C8* H8*B 0.9600 . ?
C8* H8*C 0.9600 . ?
C9* H9*A 0.9600 . ?
C9* H9*B 0.9600 . ?
C9* H9*C 0.9600 . ?
C10* H10D 0.9600 . ?
C10* H10E 0.9600 . ?
C10* H10F 0.9600 . ?
C11 C14 1.526(4) . ?
C11 C13 1.533(4) . ?
C11 C12 1.534(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.373(3) . ?
C15 C16 1.380(4) . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.356(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.357(5) . ?
C19 C20 1.420(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.351(3) . ?
C21 C26 1.471(3) . ?
C22 C23 1.471(3) . ?
C22 C27 1.535(3) . ?
C23 C24 1.545(4) . ?
C24 C25 1.473(3) . ?
C25 C26 1.331(3) . ?
C25 C31 1.524(3) . ?
C26 H26A 0.9300 . ?
C27 C29 1.497(5) . ?
C27 C29* 1.518(6) . ?
C27 C28 1.530(5) . ?
C27 C30* 1.550(6) . ?
C27 C30 1.554(5) . ?
C27 C28* 1.555(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28* H28D 0.9600 . ?
C28* H28E 0.9600 . ?
C28* H28F 0.9600 . ?
C29* H29D 0.9600 . ?
C29* H29E 0.9600 . ?
C29* H29F 0.9600 . ?
C30* H30D 0.9600 . ?
C30* H30E 0.9600 . ?
C30* H30F 0.9600 . ?
C31 C34 1.523(5) . ?
C31 C32 1.537(5) . ?
C31 C33 1.539(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O3 C15 115.96(16) . . ?
C21 O4 C18 120.5(2) . . ?
O1 C1 C6 124.1(3) . . ?
O1 C1 C2 117.8(2) . . ?
C6 C1 C2 118.1(2) . . ?
O2 C2 C3 124.2(3) . . ?
O2 C2 C1 116.0(2) . . ?
C3 C2 C1 119.78(19) . . ?
C4 C3 C2 112.5(2) . . ?
C4 C3 C7 127.7(2) . . ?
C2 C3 C7 119.65(19) . . ?
C3 C4 O3 120.9(2) . . ?
C3 C4 C5 125.5(2) . . ?
O3 C4 C5 113.31(18) . . ?
C6 C5 C4 125.3(2) . . ?
C6 C5 H5A 117.4 . . ?
C4 C5 H5A 117.4 . . ?
C5 C6 C1 114.3(2) . . ?
C5 C6 C11 124.6(2) . . ?
C1 C6 C11 121.0(2) . . ?
C8 C7 C10 111.7(6) . . ?
C8 C7 C3 110.3(5) . . ?
C9* C7 C3 113.6(6) . . ?
C10 C7 C3 113.4(3) . . ?
C8 C7 C9 109.2(5) . . ?
C10 C7 C9 107.1(5) . . ?
C3 C7 C9 104.9(4) . . ?
C9* C7 C10* 111.1(6) . . ?
C3 C7 C10* 111.4(5) . . ?
C9* C7 C8* 107.1(7) . . ?
C3 C7 C8* 109.6(7) . . ?
C10* C7 C8* 103.4(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8* H8*A 109.5 . . ?
C7 C8* H8*B 109.5 . . ?
H8*A C8* H8*B 109.5 . . ?
C7 C8* H8*C 109.5 . . ?
H8*A C8* H8*C 109.5 . . ?
H8*B C8* H8*C 109.5 . . ?
C7 C9* H9*A 109.5 . . ?
C7 C9* H9*B 109.5 . . ?
H9*A C9* H9*B 109.5 . . ?
C7 C9* H9*C 109.5 . . ?
H9*A C9* H9*C 109.5 . . ?
H9*B C9* H9*C 109.5 . . ?
C7 C10* H10D 109.5 . . ?
C7 C10* H10E 109.5 . . ?
H10D C10* H10E 109.5 . . ?
C7 C10* H10F 109.5 . . ?
H10D C10* H10F 109.5 . . ?
H10E C10* H10F 109.5 . . ?
C14 C11 C6 110.9(2) . . ?
C14 C11 C13 108.6(3) . . ?
C6 C11 C13 109.0(2) . . ?
C14 C11 C12 107.8(3) . . ?
C6 C11 C12 110.2(2) . . ?
C13 C11 C12 110.3(3) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 121.6(2) . . ?
C20 C15 O3 118.3(2) . . ?
C16 C15 O3 120.0(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 O4 117.9(3) . . ?
C19 C18 O4 120.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C15 C20 C19 117.0(3) . . ?
C15 C20 H20A 121.5 . . ?
C19 C20 H20A 121.5 . . ?
C22 C21 O4 118.3(2) . . ?
C22 C21 C26 126.1(2) . . ?
O4 C21 C26 115.4(2) . . ?
C21 C22 C23 112.9(2) . . ?
C21 C22 C27 126.2(2) . . ?
C23 C22 C27 120.9(2) . . ?
O5 C23 C22 124.7(3) . . ?
O5 C23 C24 114.4(2) . . ?
C22 C23 C24 120.9(2) . . ?
O6 C24 C25 124.4(3) . . ?
O6 C24 C23 116.6(2) . . ?
C25 C24 C23 119.1(2) . . ?
C26 C25 C24 114.8(2) . . ?
C26 C25 C31 123.6(2) . . ?
C24 C25 C31 121.6(2) . . ?
C25 C26 C21 124.9(2) . . ?
C25 C26 H26A 117.5 . . ?
C21 C26 H26A 117.5 . . ?
C29 C27 C28 111.7(5) . . ?
C29 C27 C22 116.7(3) . . ?
C29* C27 C22 120.3(6) . . ?
C28 C27 C22 107.8(3) . . ?
C29* C27 C30* 106.8(6) . . ?
C22 C27 C30* 109.5(4) . . ?
C29 C27 C30 109.1(5) . . ?
C28 C27 C30 105.7(4) . . ?
C22 C27 C30 105.0(3) . . ?
C29* C27 C28* 107.6(6) . . ?
C22 C27 C28* 108.4(4) . . ?
C30* C27 C28* 102.8(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28* H28D 109.5 . . ?
C27 C28* H28E 109.5 . . ?
H28D C28* H28E 109.5 . . ?
C27 C28* H28F 109.5 . . ?
H28D C28* H28F 109.5 . . ?
H28E C28* H28F 109.5 . . ?
C27 C29* H29D 109.5 . . ?
C27 C29* H29E 109.5 . . ?
H29D C29* H29E 109.5 . . ?
C27 C29* H29F 109.5 . . ?
H29D C29* H29F 109.5 . . ?
H29E C29* H29F 109.5 . . ?
C27 C30* H30D 109.5 . . ?
C27 C30* H30E 109.5 . . ?
H30D C30* H30E 109.5 . . ?
C27 C30* H30F 109.5 . . ?
H30D C30* H30F 109.5 . . ?
H30E C30* H30F 109.5 . . ?
C34 C31 C25 111.5(2) . . ?
C34 C31 C32 109.3(3) . . ?
C25 C31 C32 108.4(3) . . ?
C34 C31 C33 108.6(3) . . ?
C25 C31 C33 109.8(2) . . ?
C32 C31 C33 109.3(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_C38H44O6
_database_code_depnum_ccdc_archive 'CCDC 2365085'
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2024-09-24 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         'C38 H44 O6'
_chemical_formula_sum            'C38 H44 O6'
_chemical_formula_weight         596.73

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.8467(10)
_cell_length_b                   25.0666(13)
_cell_length_c                   12.2051(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.534(9)
_cell_angle_gamma                90
_cell_volume                     3322.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6659
_cell_measurement_theta_min      3.3500
_cell_measurement_theta_max      24.3550

_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.956
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   'CAP 40.84a'
_exptl_absorpt_special_details   ?
_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  'Rigaku OD Xcalibur E'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45117
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5851
_reflns_number_gt                4002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CAP 40.84a'
_computing_cell_refinement       'CAP 40.84a'
_computing_data_reduction        'CAP 40.84a'
_computing_structure_solution    'SHELXT 2014/5'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+4.9374P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5851
_refine_ls_number_parameters     401
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.071
_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 0.0160(2) 0.67484(10) 0.0626(2) 0.0472(6) Uani 1 1 d . . . . .
O2 O -0.0152(2) 0.60504(10) -0.1122(2) 0.0569(7) Uani 1 1 d . . . . .
C1 C 0.1027(3) 0.66620(13) 0.0357(3) 0.0382(8) Uani 1 1 d . . . . .
C2 C 0.0897(3) 0.61976(13) -0.0537(3) 0.0410(9) Uani 1 1 d . . . . .
C3 C 0.1994(3) 0.59833(13) -0.0657(3) 0.0379(8) Uani 1 1 d . . . . .
C4 C 0.2976(3) 0.63167(13) -0.0237(3) 0.0364(8) Uani 1 1 d D . . . .
C5 C 0.3050(3) 0.68056(13) 0.0450(3) 0.0371(8) Uani 1 1 d . . . . .
H5A H 0.377126 0.701729 0.065663 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2186(3) 0.69759(13) 0.0807(3) 0.0381(8) Uani 1 1 d . . . . .
C7 C 0.1947(3) 0.54488(13) -0.1299(3) 0.0447(9) Uani 1 1 d . . . . .
C8 C 0.1132(4) 0.50533(16) -0.0989(5) 0.0743(15) Uani 1 1 d . . . . .
H8A H 0.029276 0.519482 -0.126508 0.111 Uiso 1 1 calc R U . . .
H8B H 0.146302 0.500142 -0.012092 0.111 Uiso 1 1 calc R U . . .
H8C H 0.111951 0.471094 -0.138095 0.111 Uiso 1 1 calc R U . . .
C9 C 0.1432(5) 0.55457(18) -0.2646(4) 0.0834(17) Uani 1 1 d . . . . .
H9A H 0.060109 0.569519 -0.291101 0.125 Uiso 1 1 calc R U . . .
H9B H 0.140002 0.520731 -0.305936 0.125 Uiso 1 1 calc R U . . .
H9C H 0.196545 0.579684 -0.283113 0.125 Uiso 1 1 calc R U . . .
C10 C 0.3208(3) 0.51806(14) -0.0906(4) 0.0554(11) Uani 1 1 d . . . . .
H10A H 0.372193 0.538099 -0.122315 0.083 Uiso 1 1 calc R U . . .
H10B H 0.310386 0.481440 -0.121242 0.083 Uiso 1 1 calc R U . . .
H10C H 0.360627 0.517447 -0.003155 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2311(3) 0.74678(14) 0.1586(4) 0.0469(9) Uani 1 1 d . . . . .
C12 C 0.1337(4) 0.78814(15) 0.0848(4) 0.0630(12) Uani 1 1 d . . . . .
H12A H 0.051262 0.772779 0.060941 0.094 Uiso 1 1 calc R U . . .
H12B H 0.147518 0.797764 0.013264 0.094 Uiso 1 1 calc R U . . .
H12C H 0.140652 0.820095 0.133288 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2124(4) 0.73206(16) 0.2716(4) 0.0585(11) Uani 1 1 d . . . . .
H13A H 0.274990 0.706068 0.318003 0.088 Uiso 1 1 calc R U . . .
H13B H 0.130306 0.716500 0.249442 0.088 Uiso 1 1 calc R U . . .
H13C H 0.219752 0.764170 0.319768 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3594(4) 0.77232(17) 0.1957(5) 0.0700(14) Uani 1 1 d . . . . .
H14A H 0.422873 0.745879 0.237829 0.105 Uiso 1 1 calc R U . . .
H14B H 0.366634 0.802730 0.248511 0.105 Uiso 1 1 calc R U . . .
H14C H 0.370259 0.784576 0.124250 0.105 Uiso 1 1 calc R U . . .
O3 O 0.39410(19) 0.62395(9) -0.05739(19) 0.0381(6) Uani 1 1 d D . . . .
O4 O 0.8680(2) 0.62343(10) 0.5505(2) 0.0356(7) Uani 0.866(3) 1 d D . P A 1
C24 C 0.54731(12) 0.62060(8) 0.14872(17) 0.0331(9) Uani 0.866(3) 1 d G . P A 1
H24A H 0.485547 0.616790 0.179338 0.040 Uiso 0.866(3) 1 calc R U P A 1
C15 C 0.51436(16) 0.62374(9) 0.02609(16) 0.0331(8) Uani 0.866(3) 1 d DG . P A 1
C16 C 0.6047(2) 0.62931(9) -0.01871(12) 0.0331(10) Uani 0.866(3) 1 d G . P A 1
H16A H 0.582212 0.631456 -0.102518 0.040 Uiso 0.866(3) 1 calc R U P A 1
C17 C 0.72805(19) 0.63175(8) 0.05912(12) 0.0369(9) Uani 0.866(3) 1 d G . P A 1
H17A H 0.789812 0.635558 0.028503 0.044 Uiso 0.866(3) 1 calc R U P A 1
C18 C 0.76100(13) 0.62861(5) 0.18175(12) 0.0327(8) Uani 0.866(3) 1 d G . P A 1
C19 C 0.67063(12) 0.62304(5) 0.22655(13) 0.0304(8) Uani 0.866(3) 1 d G . P A 1
C20 C 0.70357(15) 0.61990(8) 0.34918(13) 0.0327(9) Uani 0.866(3) 1 d G . P A 1
H20A H 0.641809 0.616088 0.379793 0.039 Uiso 0.866(3) 1 calc R U P A 1
C21 C 0.82689(17) 0.62233(8) 0.42701(11) 0.0314(8) Uani 0.866(3) 1 d DG . P A 1
C22 C 0.91726(13) 0.62791(8) 0.38221(14) 0.0337(9) Uani 0.866(3) 1 d G . P A 1
H22A H 1.001543 0.629574 0.435407 0.040 Uiso 0.866(3) 1 calc R U P A 1
C23 C 0.88432(12) 0.63105(8) 0.25959(15) 0.0349(9) Uani 0.866(3) 1 d G . P A 1
H23A H 0.946082 0.634857 0.228970 0.042 Uiso 0.866(3) 1 calc R U P A 1
O4* O 0.8486(11) 0.5417(6) 0.5251(9) 0.046(5) Uani 0.134(3) 1 d D . P A 2
C24* C 0.5390(6) 0.6040(6) 0.1491(13) 0.0331(9) Uani 0.134(3) 1 d G . P A 2
H24B H 0.475121 0.593054 0.172581 0.040 Uiso 0.134(3) 1 calc R U P A 2
C15* C 0.5100(10) 0.6261(7) 0.0367(13) 0.0331(8) Uani 0.134(3) 1 d DG . P A 2
C16* C 0.6034(14) 0.6421(7) 0.0024(9) 0.0331(10) Uani 0.134(3) 1 d G . P A 2
H16B H 0.583632 0.657278 -0.074415 0.040 Uiso 0.134(3) 1 calc R U P A 2
C17* C 0.7259(12) 0.6360(7) 0.0805(8) 0.0369(9) Uani 0.134(3) 1 d G . P A 2
H17B H 0.789753 0.646938 0.057057 0.044 Uiso 0.134(3) 1 calc R U P A 2
C18* C 0.7549(7) 0.6139(4) 0.1929(7) 0.0327(8) Uani 0.134(3) 1 d G . P A 2
C19* C 0.6614(6) 0.5979(4) 0.2272(9) 0.0304(8) Uani 0.134(3) 1 d G . P A 2
C20* C 0.6904(10) 0.5757(5) 0.3396(10) 0.0327(9) Uani 0.134(3) 1 d G . P A 2
H20B H 0.626547 0.564768 0.363085 0.039 Uiso 0.134(3) 1 calc R U P A 2
C21* C 0.8129(11) 0.5696(5) 0.4177(8) 0.0314(8) Uani 0.134(3) 1 d DG . P A 2
C22* C 0.9063(8) 0.5856(5) 0.3834(9) 0.0337(9) Uani 0.134(3) 1 d G . P A 2
H22B H 0.989986 0.581369 0.436805 0.040 Uiso 0.134(3) 1 calc R U P A 2
C23* C 0.8773(6) 0.6077(6) 0.2710(10) 0.0349(9) Uani 0.134(3) 1 d G . P A 2
H23B H 0.941186 0.618650 0.247572 0.042 Uiso 0.134(3) 1 calc R U P A 2
O5 O 0.6205(3) 0.52619(11) 0.7761(3) 0.0650(8) Uani 1 1 d . . . . .
O6 O 0.5565(2) 0.62716(10) 0.7010(2) 0.0472(6) Uani 1 1 d . . . . .
C25 C 0.6606(3) 0.54573(14) 0.7080(3) 0.0401(8) Uani 1 1 d . . . . .
C26 C 0.6448(3) 0.60749(13) 0.6882(3) 0.0366(8) Uani 1 1 d . . . . .
C27 C 0.7303(3) 0.63682(13) 0.6506(3) 0.0361(8) Uani 1 1 d . . . . .
C28 C 0.7877(3) 0.60551(13) 0.5996(3) 0.0344(8) Uani 1 1 d D . . . .
H28A H 0.838802 0.622424 0.566616 0.041 Uiso 0.134(3) 1 calc R U P A 2
C29 C 0.7776(3) 0.54697(13) 0.5910(3) 0.0396(8) Uani 1 1 d D . . . .
H29A H 0.815588 0.529408 0.545602 0.048 Uiso 0.866(3) 1 calc R U P A 1
C30 C 0.7192(3) 0.51653(13) 0.6418(3) 0.0359(8) Uani 1 1 d . . . . .
C31 C 0.7352(3) 0.69818(13) 0.6615(3) 0.0426(9) Uani 1 1 d . . . . .
C32 C 0.6181(4) 0.72152(14) 0.5624(4) 0.0525(10) Uani 1 1 d . . . . .
H32A H 0.545036 0.706772 0.570168 0.079 Uiso 1 1 calc R U . . .
H32B H 0.616758 0.712159 0.483963 0.079 Uiso 1 1 calc R U . . .
H32C H 0.618335 0.760427 0.570385 0.079 Uiso 1 1 calc R U . . .
C33 C 0.7422(4) 0.71492(14) 0.7851(3) 0.0532(10) Uani 1 1 d . . . . .
H33A H 0.811601 0.696789 0.847298 0.080 Uiso 1 1 calc R U . . .
H33B H 0.665508 0.705035 0.792565 0.080 Uiso 1 1 calc R U . . .
H33C H 0.753887 0.753618 0.794400 0.080 Uiso 1 1 calc R U . . .
C34 C 0.8474(4) 0.72211(14) 0.6461(4) 0.0550(11) Uani 1 1 d . . . . .
H34A H 0.922842 0.705881 0.704141 0.083 Uiso 1 1 calc R U . . .
H34B H 0.849699 0.760723 0.659376 0.083 Uiso 1 1 calc R U . . .
H34C H 0.841255 0.714978 0.564947 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7143(3) 0.45549(13) 0.6364(3) 0.0446(9) Uani 1 1 d . . . . .
C36 C 0.5813(4) 0.43646(15) 0.5955(4) 0.0569(11) Uani 1 1 d . . . . .
H36A H 0.531976 0.451500 0.516685 0.085 Uiso 1 1 calc R U . . .
H36B H 0.547678 0.448231 0.652971 0.085 Uiso 1 1 calc R U . . .
H36C H 0.578879 0.397423 0.590681 0.085 Uiso 1 1 calc R U . . .
C37 C 0.7656(5) 0.43405(16) 0.5501(6) 0.0878(17) Uani 1 1 d . . . . .
H37A H 0.720747 0.449755 0.470959 0.132 Uiso 1 1 calc R U . . .
H37B H 0.756346 0.395164 0.544908 0.132 Uiso 1 1 calc R U . . .
H37C H 0.853045 0.443295 0.578409 0.132 Uiso 1 1 calc R U . . .
C38 C 0.7887(4) 0.43304(17) 0.7618(4) 0.0856(18) Uani 1 1 d . . . . .
H38A H 0.874937 0.443963 0.788235 0.128 Uiso 1 1 calc R U . . .
H38B H 0.783515 0.394004 0.759580 0.128 Uiso 1 1 calc R U . . .
H38C H 0.755006 0.446817 0.817697 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.216(4) . ?
O2 C2 1.218(4) . ?
C1 C6 1.485(5) . ?
C1 C2 1.561(5) . ?
C2 C3 1.466(5) . ?
C3 C4 1.355(4) . ?
C3 C7 1.542(5) . ?
C4 O3 1.375(3) . ?
C4 C5 1.467(5) . ?
C5 C6 1.333(5) . ?
C5 H5A 0.9500 . ?
C6 C11 1.528(5) . ?
C7 C9 1.527(6) . ?
C7 C10 1.530(5) . ?
C7 C8 1.534(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.527(6) . ?
C11 C14 1.541(5) . ?
C11 C12 1.545(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O3 C15 1.382(2) . ?
O3 C15* 1.396(4) . ?
O4 C28 1.386(3) . ?
O4 C21 1.387(2) . ?
C24 C15 1.3900 . ?
C24 C19 1.3900 . ?
C24 H24A 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
O4* C29 1.382(5) . ?
O4* C21* 1.394(5) . ?
C24* C15* 1.3900 . ?
C24* C19* 1.3900 . ?
C24* H24B 0.9500 . ?
C15* C16* 1.3900 . ?
C16* C17* 1.3900 . ?
C16* H16B 0.9500 . ?
C17* C18* 1.3900 . ?
C17* H17B 0.9500 . ?
C18* C19* 1.3900 . ?
C18* C23* 1.3900 . ?
C19* C20* 1.3900 . ?
C20* C21* 1.3900 . ?
C20* H20B 0.9500 . ?
C21* C22* 1.3900 . ?
C22* C23* 1.3900 . ?
C22* H22B 0.9500 . ?
C23* H23B 0.9500 . ?
O5 C25 1.214(4) . ?
O6 C26 1.221(4) . ?
C25 C30 1.456(5) . ?
C25 C26 1.566(5) . ?
C26 C27 1.466(5) . ?
C27 C28 1.344(5) . ?
C27 C31 1.543(5) . ?
C28 C29 1.473(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.337(5) . ?
C29 H29A 0.9500 . ?
C30 C35 1.532(5) . ?
C31 C33 1.537(5) . ?
C31 C34 1.537(5) . ?
C31 C32 1.545(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.510(6) . ?
C35 C36 1.526(5) . ?
C35 C38 1.537(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 C1 C6 124.2(3) . . ?
O1 C1 C2 117.6(3) . . ?
C6 C1 C2 118.2(3) . . ?
O2 C2 C3 124.7(3) . . ?
O2 C2 C1 115.3(3) . . ?
C3 C2 C1 119.9(3) . . ?
C4 C3 C2 113.4(3) . . ?
C4 C3 C7 125.4(3) . . ?
C2 C3 C7 121.0(3) . . ?
C3 C4 O3 119.4(3) . . ?
C3 C4 C5 125.3(3) . . ?
O3 C4 C5 114.9(3) . . ?
C6 C5 C4 125.1(3) . . ?
C6 C5 H5A 117.4 . . ?
C4 C5 H5A 117.4 . . ?
C5 C6 C1 115.3(3) . . ?
C5 C6 C11 124.4(3) . . ?
C1 C6 C11 120.3(3) . . ?
C9 C7 C10 109.1(4) . . ?
C9 C7 C8 110.4(4) . . ?
C10 C7 C8 105.7(3) . . ?
C9 C7 C3 109.1(3) . . ?
C10 C7 C3 112.9(3) . . ?
C8 C7 C3 109.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C6 110.7(3) . . ?
C13 C11 C14 108.5(3) . . ?
C6 C11 C14 110.9(3) . . ?
C13 C11 C12 110.2(3) . . ?
C6 C11 C12 108.3(3) . . ?
C14 C11 C12 108.2(3) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 O3 C15* 114.2(9) . . ?
C28 O4 C21 117.4(2) . . ?
C15 C24 C19 120.0 . . ?
C15 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
O3 C15 C16 116.04(18) . . ?
O3 C15 C24 123.91(18) . . ?
C16 C15 C24 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C23 120.0 . . ?
C17 C18 C23 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C18 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
O4 C21 C20 124.11(16) . . ?
O4 C21 C22 115.72(16) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C18 C23 H23A 120.0 . . ?
C29 O4* C21* 118.2(10) . . ?
C15* C24* C19* 120.0 . . ?
C15* C24* H24B 120.0 . . ?
C19* C24* H24B 120.0 . . ?
C16* C15* C24* 120.0 . . ?
C16* C15* O3 113.8(11) . . ?
C24* C15* O3 124.8(10) . . ?
C15* C16* C17* 120.0 . . ?
C15* C16* H16B 120.0 . . ?
C17* C16* H16B 120.0 . . ?
C18* C17* C16* 120.0 . . ?
C18* C17* H17B 120.0 . . ?
C16* C17* H17B 120.0 . . ?
C17* C18* C19* 120.0 . . ?
C17* C18* C23* 120.0 . . ?
C19* C18* C23* 120.0 . . ?
C20* C19* C18* 120.0 . . ?
C20* C19* C24* 120.0 . . ?
C18* C19* C24* 120.0 . . ?
C21* C20* C19* 120.0 . . ?
C21* C20* H20B 120.0 . . ?
C19* C20* H20B 120.0 . . ?
C20* C21* C22* 120.0 . . ?
C20* C21* O4* 122.8(9) . . ?
C22* C21* O4* 116.7(9) . . ?
C23* C22* C21* 120.0 . . ?
C23* C22* H22B 120.0 . . ?
C21* C22* H22B 120.0 . . ?
C22* C23* C18* 120.0 . . ?
C22* C23* H23B 120.0 . . ?
C18* C23* H23B 120.0 . . ?
O5 C25 C30 125.6(3) . . ?
O5 C25 C26 116.7(3) . . ?
C30 C25 C26 117.8(3) . . ?
O6 C26 C27 124.9(3) . . ?
O6 C26 C25 115.8(3) . . ?
C27 C26 C25 119.3(3) . . ?
C28 C27 C26 113.2(3) . . ?
C28 C27 C31 127.8(3) . . ?
C26 C27 C31 118.7(3) . . ?
C27 C28 O4 125.0(3) . . ?
C27 C28 C29 125.0(3) . . ?
O4 C28 C29 110.0(3) . . ?
C27 C28 H28A 117.5 . . ?
C29 C28 H28A 117.5 . . ?
C30 C29 O4* 139.7(7) . . ?
C30 C29 C28 125.3(3) . . ?
O4* C29 C28 94.9(7) . . ?
C30 C29 H29A 117.3 . . ?
C28 C29 H29A 117.3 . . ?
C29 C30 C25 114.8(3) . . ?
C29 C30 C35 124.6(3) . . ?
C25 C30 C35 120.5(3) . . ?
C33 C31 C34 107.7(3) . . ?
C33 C31 C27 110.0(3) . . ?
C34 C31 C27 112.5(3) . . ?
C33 C31 C32 110.2(3) . . ?
C34 C31 C32 107.9(3) . . ?
C27 C31 C32 108.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 108.1(4) . . ?
C37 C35 C30 111.5(3) . . ?
C36 C35 C30 110.1(3) . . ?
C37 C35 C38 109.5(4) . . ?
C36 C35 C38 108.5(3) . . ?
C30 C35 C38 109.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.051



