# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_cu_sxr74_0m
_audit_block_doi                 10.5517/ccdc.csd.cc26h844
_database_code_depnum_ccdc_archive 'CCDC 2040455'
loop_
_audit_author_name
_audit_author_address
'Li Xiao-Nian'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-10-25 deposited with the CCDC.	2022-06-13 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         'C40 H60 O10, 2(C H4 O)'
_chemical_formula_sum            'C42 H68 O12'
_chemical_formula_weight         764.96

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

_cell_length_a                   7.90610(10)
_cell_length_b                   21.2390(3)
_cell_length_c                   24.4951(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4113.16(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      70.02

_exptl_crystal_description       prism
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   0.2947
_exptl_transmission_factor_max   0.5220
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26002
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         70.183
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             7380
_reflns_number_gt                7306
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_max     0.877
_reflns_Friedel_fraction_full    0.900

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0684P)²+2.8480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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 2885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7380
_refine_ls_number_parameters     524
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.006

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 0.7182(3) -0.14057(14) 1.07333(10) 0.0390(6) Uani 1 1 d . . . . .
H60 H 0.7641 -0.1346 1.1038 0.059 Uiso 1 1 calc R U . . .
O2 O 0.0532(3) -0.10771(13) 0.95333(11) 0.0402(6) Uani 1 1 d . . . . .
O3 O 0.0885(3) -0.00256(12) 0.92897(9) 0.0314(5) Uani 1 1 d . . . . .
O4 O 0.6397(3) 0.13446(15) 0.66926(10) 0.0430(7) Uani 1 1 d . . . . .
O5 O 0.4813(3) -0.12457(12) 1.12193(9) 0.0345(6) Uani 1 1 d . . . . .
O6 O 0.2507(5) -0.00939(15) 1.05607(10) 0.0528(8) Uani 1 1 d . . . . .
O7 O 0.5140(3) 0.19903(13) 0.87378(13) 0.0441(7) Uani 1 1 d . . . . .
H59 H 0.5245 0.2384 0.8747 0.066 Uiso 1 1 calc R U . . .
O8 O 0.8640(3) 0.10332(14) 0.71789(11) 0.0400(6) Uani 1 1 d . . . . .
H58 H 0.9144 0.1113 0.6885 0.060 Uiso 1 1 calc R U . . .
O9 O 0.2355(6) 0.01284(17) 0.66625(11) 0.0672(11) Uani 1 1 d . . . . .
H57 H 0.2176 0.0126 0.6324 0.101 Uiso 1 1 calc R U . . .
O10 O 0.1036(10) -0.0765(2) 0.66145(14) 0.128(3) Uani 1 1 d . . . . .
C1 C 0.5499(4) -0.13848(16) 1.07891(14) 0.0295(7) Uani 1 1 d . . . . .
C2 C 0.4664(5) -0.15731(16) 1.02797(14) 0.0301(7) Uani 1 1 d . . . . .
H56 H 0.5367 -0.1615 0.9967 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3017(5) -0.16921(17) 1.02083(15) 0.0343(8) Uani 1 1 d . . . . .
C4 C 0.2443(5) -0.19063(18) 0.96481(16) 0.0397(9) Uani 1 1 d . . . . .
H4 H 0.1450 -0.2187 0.9689 0.048 Uiso 1 1 calc R U . . .
H55 H 0.3361 -0.2153 0.9475 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1972(5) -0.13552(17) 0.92752(15) 0.0339(8) Uani 1 1 d . . . . .
H54 H 0.2916 -0.1043 0.9290 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0229(5) -0.0554(2) 0.92731(16) 0.0400(9) Uani 1 1 d . . . . .
C7 C 0.0767(5) 0.0280(2) 0.98192(14) 0.0388(9) Uani 1 1 d . . . . .
C8 C 0.0688(5) 0.1006(2) 0.97329(14) 0.0394(9) Uani 1 1 d . . . . .
C9 C 0.2197(4) 0.11810(17) 0.93465(13) 0.0302(7) Uani 1 1 d . . . . .
H30 H 0.2125 0.0868 0.9043 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2166(5) 0.18306(18) 0.90554(14) 0.0322(8) Uani 1 1 d . . . . .
C11 C 0.3460(4) 0.18319(17) 0.85699(15) 0.0313(7) Uani 1 1 d . . . . .
H16 H 0.3083 0.2163 0.8307 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3607(4) 0.12090(16) 0.82481(14) 0.0297(7) Uani 1 1 d . . . . .
H21 H 0.4259 0.0901 0.8467 0.036 Uiso 1 1 calc R U . . .
H22 H 0.2462 0.1033 0.8189 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4455(4) 0.12985(15) 0.77096(14) 0.0291(7) Uani 1 1 d . . . . .
C14 C 0.6080(5) 0.11345(17) 0.76419(14) 0.0322(7) Uani 1 1 d . . . . .
H20 H 0.6663 0.0973 0.7951 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7024(4) 0.11845(18) 0.71315(15) 0.0335(8) Uani 1 1 d . . . . .
C16 C 0.1673(5) -0.1645(2) 1.06356(17) 0.0473(11) Uani 1 1 d . . . . .
H1 H 0.2178 -0.1503 1.0980 0.071 Uiso 1 1 calc R U . . .
H2 H 0.1148 -0.2058 1.0688 0.071 Uiso 1 1 calc R U . . .
H3 H 0.0812 -0.1341 1.0519 0.071 Uiso 1 1 calc R U . . .
C17 C -0.0779(6) -0.0020(3) 1.01007(18) 0.0572(13) Uani 1 1 d . . . . .
H8 H -0.0419 -0.0310 1.0395 0.069 Uiso 1 1 calc R U . . .
H7 H -0.1523 0.0308 1.0259 0.069 Uiso 1 1 calc R U . . .
C18 C -0.1686(5) -0.0377(3) 0.96493(18) 0.0552(13) Uani 1 1 d . . . . .
H6 H -0.2521 -0.0107 0.9460 0.066 Uiso 1 1 calc R U . . .
H5 H -0.2265 -0.0756 0.9793 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2451(6) 0.01409(19) 1.01101(14) 0.0401(9) Uani 1 1 d . . . . .
C20 C 0.4004(5) 0.0339(2) 0.98036(16) 0.0398(9) Uani 1 1 d . . . . .
H34 H 0.4136 0.0071 0.9476 0.048 Uiso 1 1 calc R U . . .
H33 H 0.5011 0.0277 1.0038 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3901(5) 0.10347(19) 0.96285(16) 0.0381(9) Uani 1 1 d . . . . .
H32 H 0.4840 0.1130 0.9374 0.046 Uiso 1 1 calc R U . . .
H31 H 0.4030 0.1307 0.9954 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0985(5) 0.1175(2) 0.94575(16) 0.0450(10) Uani 1 1 d . . . . .
H10 H -0.1196 0.0874 0.9156 0.054 Uiso 1 1 calc R U . . .
H9 H -0.1912 0.1128 0.9726 0.054 Uiso 1 1 calc R U . . .
C23 C -0.1021(5) 0.1838(2) 0.92309(16) 0.0450(10) Uani 1 1 d . . . . .
H11 H -0.0881 0.2142 0.9534 0.054 Uiso 1 1 calc R U . . .
H12 H -0.2136 0.1916 0.9060 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0372(5) 0.19451(18) 0.88087(14) 0.0334(8) Uani 1 1 d . . . . .
H26 H 0.0205 0.1627 0.8512 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2638(6) 0.2383(2) 0.94337(17) 0.0474(10) Uani 1 1 d . . . . .
H13 H 0.2731 0.2770 0.9218 0.071 Uiso 1 1 calc R U . . .
H14 H 0.3723 0.2295 0.9611 0.071 Uiso 1 1 calc R U . . .
H15 H 0.1760 0.2435 0.9712 0.071 Uiso 1 1 calc R U . . .
C26 C 0.3352(5) 0.1583(2) 0.72763(16) 0.0419(9) Uani 1 1 d . . . . .
H19 H 0.3971 0.1920 0.7090 0.063 Uiso 1 1 calc R U . . .
H17 H 0.2329 0.1757 0.7445 0.063 Uiso 1 1 calc R U . . .
H18 H 0.3036 0.1258 0.7011 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0104(6) 0.2600(2) 0.85529(18) 0.0456(10) Uani 1 1 d . . . . .
H25 H -0.0959 0.2603 0.8347 0.068 Uiso 1 1 calc R U . . .
H23 H 0.1046 0.2696 0.8307 0.068 Uiso 1 1 calc R U . . .
H24 H 0.0053 0.2918 0.8843 0.068 Uiso 1 1 calc R U . . .
C28 C 0.0770(7) 0.1320(3) 1.02999(16) 0.0582(13) Uani 1 1 d . . . . .
H27 H 0.0702 0.1779 1.0258 0.087 Uiso 1 1 calc R U . . .
H28 H 0.1839 0.1209 1.0478 0.087 Uiso 1 1 calc R U . . .
H29 H -0.0178 0.1173 1.0524 0.087 Uiso 1 1 calc R U . . .
C29 C -0.0609(5) -0.0698(2) 0.86642(17) 0.0426(10) Uani 1 1 d . . . . .
C30 C -0.1339(5) -0.0106(2) 0.83874(17) 0.0475(10) Uani 1 1 d . . . . .
H35 H -0.1640 -0.0204 0.8009 0.071 Uiso 1 1 calc R U . . .
H36 H -0.0492 0.0231 0.8392 0.071 Uiso 1 1 calc R U . . .
H37 H -0.2351 0.0033 0.8585 0.071 Uiso 1 1 calc R U . . .
C31 C 0.1058(5) -0.09074(17) 0.83932(15) 0.0358(8) Uani 1 1 d . . . . .
H53 H 0.1915 -0.0579 0.8488 0.043 Uiso 1 1 calc R U . . .
C32 C 0.1678(6) -0.15276(18) 0.86662(16) 0.0412(10) Uani 1 1 d . . . . .
C33 C 0.3392(7) -0.17306(19) 0.84451(17) 0.0502(11) Uani 1 1 d . . . . .
H40 H 0.3331 -0.1767 0.8047 0.075 Uiso 1 1 calc R U . . .
H38 H 0.3702 -0.2139 0.8602 0.075 Uiso 1 1 calc R U . . .
H39 H 0.4246 -0.1416 0.8544 0.075 Uiso 1 1 calc R U . . .
C34 C 0.0358(8) -0.2069(2) 0.8614(2) 0.0639(16) Uani 1 1 d . . . . .
H48 H 0.0758 -0.2416 0.8858 0.077 Uiso 1 1 calc R U . . .
C35 C 0.0215(10) -0.2351(2) 0.8036(2) 0.085(2) Uani 1 1 d . . . . .
H43 H -0.0406 -0.2058 0.7800 0.128 Uiso 1 1 calc R U . . .
H41 H -0.0391 -0.2753 0.8054 0.128 Uiso 1 1 calc R U . . .
H42 H 0.1350 -0.2420 0.7887 0.128 Uiso 1 1 calc R U . . .
C36 C -0.1388(7) -0.1869(3) 0.8829(3) 0.079(2) Uani 1 1 d . . . . .
H47 H -0.2236 -0.2187 0.8717 0.094 Uiso 1 1 calc R U . . .
H46 H -0.1358 -0.1859 0.9233 0.094 Uiso 1 1 calc R U . . .
C37 C -0.1938(6) -0.1229(3) 0.8621(2) 0.0654(16) Uani 1 1 d . . . . .
H45 H -0.2958 -0.1099 0.8826 0.078 Uiso 1 1 calc R U . . .
H44 H -0.2268 -0.1273 0.8233 0.078 Uiso 1 1 calc R U . . .
C38 C 0.0978(6) -0.09280(18) 0.77578(15) 0.0436(10) Uani 1 1 d . . . . .
H50 H 0.1590 -0.1305 0.7627 0.052 Uiso 1 1 calc R U . . .
H49 H -0.0218 -0.0968 0.7642 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1742(6) -0.03451(18) 0.74931(14) 0.0398(9) Uani 1 1 d . . . . .
H51 H 0.1126 0.0032 0.7623 0.048 Uiso 1 1 calc R U . . .
H52 H 0.2936 -0.0305 0.7611 0.048 Uiso 1 1 calc R U . . .
C40 C 0.1678(6) -0.03621(18) 0.68806(15) 0.0440(10) Uani 1 1 d . . . . .
C2SA C 0.843(5) 0.0317(12) 0.1601(15) 0.104(11) Uani 0.40(4) 1 d D U P A 1
H2S1 H 0.9640 0.0289 0.1511 0.156 Uiso 0.40(4) 1 calc R U P A 1
H2S2 H 0.7776 0.0082 0.1330 0.156 Uiso 0.40(4) 1 calc R U P A 1
H2S3 H 0.8241 0.0137 0.1964 0.156 Uiso 0.40(4) 1 calc R U P A 1
O2SA O 0.792(3) 0.0963(8) 0.160(2) 0.108(9) Uani 0.40(4) 1 d D U P A 1
H2SA H 0.8752 0.1194 0.1670 0.163 Uiso 0.40(4) 1 calc R U P A 1
C2SB C 0.765(4) 0.0288(7) 0.1487(8) 0.098(8) Uani 0.60(4) 1 d D U P A 2
H2S4 H 0.8833 0.0195 0.1406 0.148 Uiso 0.60(4) 1 calc R U P A 2
H2S5 H 0.6918 -0.0020 0.1305 0.148 Uiso 0.60(4) 1 calc R U P A 2
H2S6 H 0.7463 0.0267 0.1883 0.148 Uiso 0.60(4) 1 calc R U P A 2
O2SB O 0.725(4) 0.0900(5) 0.1298(8) 0.091(6) Uani 0.60(4) 1 d D U P A 2
H2SB H 0.6708 0.0874 0.1003 0.136 Uiso 0.60(4) 1 calc R U P A 2
C1S C 0.509(2) 0.3259(6) 0.7919(5) 0.198(7) Uani 1 1 d D U . . .
H1S1 H 0.5065 0.3701 0.7805 0.297 Uiso 1 1 calc R U . . .
H1S2 H 0.4130 0.3035 0.7756 0.297 Uiso 1 1 calc R U . . .
H1S3 H 0.6149 0.3065 0.7796 0.297 Uiso 1 1 calc R U . . .
O1S O 0.4998(13) 0.3229(2) 0.8412(3) 0.162(4) Uani 1 1 d D U . . .
H1S H 0.5731 0.3465 0.8552 0.243 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 1.339(4) . ?
O1 H60 0.8400 . ?
O2 C6 1.415(4) . ?
O2 C5 1.430(5) . ?
O3 C6 1.428(5) . ?
O3 C7 1.453(4) . ?
O4 C15 1.231(4) . ?
O5 C1 1.221(4) . ?
O6 C19 1.212(5) . ?
O7 C11 1.431(4) . ?
O7 H59 0.8400 . ?
O8 C15 1.323(4) . ?
O8 H58 0.8400 . ?
O9 C40 1.287(5) . ?
O9 H57 0.8400 . ?
O10 C40 1.189(5) . ?
C1 C2 1.467(5) . ?
C2 C3 1.338(5) . ?
C2 H56 0.9500 . ?
C3 C16 1.495(6) . ?
C3 C4 1.515(5) . ?
C4 C5 1.531(5) . ?
C4 H4 0.9900 . ?
C4 H55 0.9900 . ?
C5 C32 1.553(5) . ?
C5 H54 1.0000 . ?
C6 C18 1.522(6) . ?
C6 C29 1.551(6) . ?
C7 C19 1.538(5) . ?
C7 C17 1.542(6) . ?
C7 C8 1.559(6) . ?
C8 C22 1.527(5) . ?
C8 C28 1.542(5) . ?
C8 C9 1.567(5) . ?
C9 C21 1.546(4) . ?
C9 C10 1.553(5) . ?
C9 H30 1.0000 . ?
C10 C25 1.541(5) . ?
C10 C24 1.561(5) . ?
C10 C11 1.569(5) . ?
C11 C12 1.544(5) . ?
C11 H16 1.0000 . ?
C12 C13 1.492(5) . ?
C12 H21 0.9900 . ?
C12 H22 0.9900 . ?
C13 C14 1.342(5) . ?
C13 C26 1.501(5) . ?
C14 C15 1.460(5) . ?
C14 H20 0.9500 . ?
C16 H1 0.9800 . ?
C16 H2 0.9800 . ?
C16 H3 0.9800 . ?
C17 C18 1.521(8) . ?
C17 H8 0.9900 . ?
C17 H7 0.9900 . ?
C18 H6 0.9900 . ?
C18 H5 0.9900 . ?
C19 C20 1.499(6) . ?
C20 C21 1.540(6) . ?
C20 H34 0.9900 . ?
C20 H33 0.9900 . ?
C21 H32 0.9900 . ?
C21 H31 0.9900 . ?
C22 C23 1.513(6) . ?
C22 H10 0.9900 . ?
C22 H9 0.9900 . ?
C23 C24 1.528(6) . ?
C23 H11 0.9900 . ?
C23 H12 0.9900 . ?
C24 C27 1.540(5) . ?
C24 H26 1.0000 . ?
C25 H13 0.9800 . ?
C25 H14 0.9800 . ?
C25 H15 0.9800 . ?
C26 H19 0.9800 . ?
C26 H17 0.9800 . ?
C26 H18 0.9800 . ?
C27 H25 0.9800 . ?
C27 H23 0.9800 . ?
C27 H24 0.9800 . ?
C28 H27 0.9800 . ?
C28 H28 0.9800 . ?
C28 H29 0.9800 . ?
C29 C30 1.540(6) . ?
C29 C31 1.542(6) . ?
C29 C37 1.546(6) . ?
C30 H35 0.9800 . ?
C30 H36 0.9800 . ?
C30 H37 0.9800 . ?
C31 C32 1.557(5) . ?
C31 C38 1.558(5) . ?
C31 H53 1.0000 . ?
C32 C33 1.522(7) . ?
C32 C34 1.557(5) . ?
C33 H40 0.9800 . ?
C33 H38 0.9800 . ?
C33 H39 0.9800 . ?
C34 C36 1.537(9) . ?
C34 C35 1.543(7) . ?
C34 H48 1.0000 . ?
C35 H43 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C36 C37 1.514(7) . ?
C36 H47 0.9900 . ?
C36 H46 0.9900 . ?
C37 H45 0.9900 . ?
C37 H44 0.9900 . ?
C38 C39 1.523(5) . ?
C38 H50 0.9900 . ?
C38 H49 0.9900 . ?
C39 C40 1.502(5) . ?
C39 H51 0.9900 . ?
C39 H52 0.9900 . ?
C2SA O2SA 1.43(2) . ?
C2SA H2S1 0.9800 . ?
C2SA H2S2 0.9800 . ?
C2SA H2S3 0.9800 . ?
O2SA H2SA 0.8411 . ?
C2SB O2SB 1.416(14) . ?
C2SB H2S4 0.9800 . ?
C2SB H2S5 0.9800 . ?
C2SB H2S6 0.9800 . ?
O2SB H2SB 0.8400 . ?
C1S O1S 1.213(10) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?

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 H60 109.5 . . ?
C6 O2 C5 117.6(3) . . ?
C6 O3 C7 109.7(3) . . ?
C11 O7 H59 109.5 . . ?
C15 O8 H58 109.5 . . ?
C40 O9 H57 109.5 . . ?
O5 C1 O1 122.5(3) . . ?
O5 C1 C2 126.8(3) . . ?
O1 C1 C2 110.6(3) . . ?
C3 C2 C1 126.9(3) . . ?
C3 C2 H56 116.5 . . ?
C1 C2 H56 116.5 . . ?
C2 C3 C16 126.0(4) . . ?
C2 C3 C4 117.8(4) . . ?
C16 C3 C4 116.2(3) . . ?
C3 C4 C5 112.6(3) . . ?
C3 C4 H4 109.1 . . ?
C5 C4 H4 109.1 . . ?
C3 C4 H55 109.1 . . ?
C5 C4 H55 109.1 . . ?
H4 C4 H55 107.8 . . ?
O2 C5 C4 104.2(3) . . ?
O2 C5 C32 113.8(3) . . ?
C4 C5 C32 115.4(3) . . ?
O2 C5 H54 107.7 . . ?
C4 C5 H54 107.7 . . ?
C32 C5 H54 107.7 . . ?
O2 C6 O3 110.0(3) . . ?
O2 C6 C18 104.1(3) . . ?
O3 C6 C18 104.8(4) . . ?
O2 C6 C29 111.2(4) . . ?
O3 C6 C29 107.5(3) . . ?
C18 C6 C29 118.9(3) . . ?
O3 C7 C19 105.8(3) . . ?
O3 C7 C17 105.4(4) . . ?
C19 C7 C17 113.6(3) . . ?
O3 C7 C8 108.9(3) . . ?
C19 C7 C8 106.7(3) . . ?
C17 C7 C8 116.0(3) . . ?
C22 C8 C28 109.4(3) . . ?
C22 C8 C7 109.1(4) . . ?
C28 C8 C7 107.7(3) . . ?
C22 C8 C9 109.7(3) . . ?
C28 C8 C9 114.2(4) . . ?
C7 C8 C9 106.6(3) . . ?
C21 C9 C10 113.4(3) . . ?
C21 C9 C8 110.2(3) . . ?
C10 C9 C8 118.4(3) . . ?
C21 C9 H30 104.4 . . ?
C10 C9 H30 104.4 . . ?
C8 C9 H30 104.4 . . ?
C25 C10 C9 113.3(3) . . ?
C25 C10 C24 109.5(3) . . ?
C9 C10 C24 109.3(3) . . ?
C25 C10 C11 107.2(3) . . ?
C9 C10 C11 109.8(3) . . ?
C24 C10 C11 107.4(3) . . ?
O7 C11 C12 106.1(3) . . ?
O7 C11 C10 112.8(3) . . ?
C12 C11 C10 115.8(3) . . ?
O7 C11 H16 107.2 . . ?
C12 C11 H16 107.2 . . ?
C10 C11 H16 107.2 . . ?
C13 C12 C11 112.1(3) . . ?
C13 C12 H21 109.2 . . ?
C11 C12 H21 109.2 . . ?
C13 C12 H22 109.2 . . ?
C11 C12 H22 109.2 . . ?
H21 C12 H22 107.9 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 C26 125.0(3) . . ?
C12 C13 C26 114.6(3) . . ?
C13 C14 C15 125.2(3) . . ?
C13 C14 H20 117.4 . . ?
C15 C14 H20 117.4 . . ?
O4 C15 O8 122.2(3) . . ?
O4 C15 C14 124.2(3) . . ?
O8 C15 C14 113.6(3) . . ?
C3 C16 H1 109.5 . . ?
C3 C16 H2 109.5 . . ?
H1 C16 H2 109.5 . . ?
C3 C16 H3 109.5 . . ?
H1 C16 H3 109.5 . . ?
H2 C16 H3 109.5 . . ?
C18 C17 C7 104.8(3) . . ?
C18 C17 H8 110.8 . . ?
C7 C17 H8 110.8 . . ?
C18 C17 H7 110.8 . . ?
C7 C17 H7 110.8 . . ?
H8 C17 H7 108.9 . . ?
C17 C18 C6 101.9(3) . . ?
C17 C18 H6 111.4 . . ?
C6 C18 H6 111.4 . . ?
C17 C18 H5 111.4 . . ?
C6 C18 H5 111.4 . . ?
H6 C18 H5 109.3 . . ?
O6 C19 C20 122.8(4) . . ?
O6 C19 C7 122.1(4) . . ?
C20 C19 C7 115.0(3) . . ?
C19 C20 C21 111.4(3) . . ?
C19 C20 H34 109.3 . . ?
C21 C20 H34 109.3 . . ?
C19 C20 H33 109.3 . . ?
C21 C20 H33 109.3 . . ?
H34 C20 H33 108.0 . . ?
C20 C21 C9 111.3(3) . . ?
C20 C21 H32 109.4 . . ?
C9 C21 H32 109.4 . . ?
C20 C21 H31 109.4 . . ?
C9 C21 H31 109.4 . . ?
H32 C21 H31 108.0 . . ?
C23 C22 C8 113.4(4) . . ?
C23 C22 H10 108.9 . . ?
C8 C22 H10 108.9 . . ?
C23 C22 H9 108.9 . . ?
C8 C22 H9 108.9 . . ?
H10 C22 H9 107.7 . . ?
C22 C23 C24 111.9(3) . . ?
C22 C23 H11 109.2 . . ?
C24 C23 H11 109.2 . . ?
C22 C23 H12 109.2 . . ?
C24 C23 H12 109.2 . . ?
H11 C23 H12 107.9 . . ?
C23 C24 C27 108.1(3) . . ?
C23 C24 C10 111.7(3) . . ?
C27 C24 C10 115.0(3) . . ?
C23 C24 H26 107.2 . . ?
C27 C24 H26 107.2 . . ?
C10 C24 H26 107.2 . . ?
C10 C25 H13 109.5 . . ?
C10 C25 H14 109.5 . . ?
H13 C25 H14 109.5 . . ?
C10 C25 H15 109.5 . . ?
H13 C25 H15 109.5 . . ?
H14 C25 H15 109.5 . . ?
C13 C26 H19 109.5 . . ?
C13 C26 H17 109.5 . . ?
H19 C26 H17 109.5 . . ?
C13 C26 H18 109.5 . . ?
H19 C26 H18 109.5 . . ?
H17 C26 H18 109.5 . . ?
C24 C27 H25 109.5 . . ?
C24 C27 H23 109.5 . . ?
H25 C27 H23 109.5 . . ?
C24 C27 H24 109.5 . . ?
H25 C27 H24 109.5 . . ?
H23 C27 H24 109.5 . . ?
C8 C28 H27 109.5 . . ?
C8 C28 H28 109.5 . . ?
H27 C28 H28 109.5 . . ?
C8 C28 H29 109.5 . . ?
H27 C28 H29 109.5 . . ?
H28 C28 H29 109.5 . . ?
C30 C29 C31 111.5(3) . . ?
C30 C29 C37 108.1(3) . . ?
C31 C29 C37 109.9(4) . . ?
C30 C29 C6 109.6(4) . . ?
C31 C29 C6 107.8(3) . . ?
C37 C29 C6 110.0(3) . . ?
C29 C30 H35 109.5 . . ?
C29 C30 H36 109.5 . . ?
H35 C30 H36 109.5 . . ?
C29 C30 H37 109.5 . . ?
H35 C30 H37 109.5 . . ?
H36 C30 H37 109.5 . . ?
C29 C31 C32 109.2(3) . . ?
C29 C31 C38 113.8(3) . . ?
C32 C31 C38 114.7(3) . . ?
C29 C31 H53 106.1 . . ?
C32 C31 H53 106.1 . . ?
C38 C31 H53 106.1 . . ?
C33 C32 C5 106.0(3) . . ?
C33 C32 C31 111.5(3) . . ?
C5 C32 C31 105.1(3) . . ?
C33 C32 C34 111.0(4) . . ?
C5 C32 C34 110.6(3) . . ?
C31 C32 C34 112.2(3) . . ?
C32 C33 H40 109.5 . . ?
C32 C33 H38 109.5 . . ?
H40 C33 H38 109.5 . . ?
C32 C33 H39 109.5 . . ?
H40 C33 H39 109.5 . . ?
H38 C33 H39 109.5 . . ?
C36 C34 C35 110.8(5) . . ?
C36 C34 C32 111.7(4) . . ?
C35 C34 C32 114.2(4) . . ?
C36 C34 H48 106.5 . . ?
C35 C34 H48 106.5 . . ?
C32 C34 H48 106.5 . . ?
C34 C35 H43 109.5 . . ?
C34 C35 H41 109.5 . . ?
H43 C35 H41 109.5 . . ?
C34 C35 H42 109.5 . . ?
H43 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C37 C36 C34 113.0(4) . . ?
C37 C36 H47 109.0 . . ?
C34 C36 H47 109.0 . . ?
C37 C36 H46 109.0 . . ?
C34 C36 H46 109.0 . . ?
H47 C36 H46 107.8 . . ?
C36 C37 C29 115.9(4) . . ?
C36 C37 H45 108.3 . . ?
C29 C37 H45 108.3 . . ?
C36 C37 H44 108.3 . . ?
C29 C37 H44 108.3 . . ?
H45 C37 H44 107.4 . . ?
C39 C38 C31 112.7(3) . . ?
C39 C38 H50 109.0 . . ?
C31 C38 H50 109.0 . . ?
C39 C38 H49 109.0 . . ?
C31 C38 H49 109.0 . . ?
H50 C38 H49 107.8 . . ?
C40 C39 C38 113.1(3) . . ?
C40 C39 H51 109.0 . . ?
C38 C39 H51 109.0 . . ?
C40 C39 H52 109.0 . . ?
C38 C39 H52 109.0 . . ?
H51 C39 H52 107.8 . . ?
O10 C40 O9 122.1(4) . . ?
O10 C40 C39 125.4(4) . . ?
O9 C40 C39 112.4(3) . . ?
O2SA C2SA H2S1 109.5 . . ?
O2SA C2SA H2S2 109.6 . . ?
H2S1 C2SA H2S2 109.5 . . ?
O2SA C2SA H2S3 109.3 . . ?
H2S1 C2SA H2S3 109.5 . . ?
H2S2 C2SA H2S3 109.5 . . ?
C2SA O2SA H2SA 109.6 . . ?
O2SB C2SB H2S4 109.5 . . ?
O2SB C2SB H2S5 109.5 . . ?
H2S4 C2SB H2S5 109.5 . . ?
O2SB C2SB H2S6 109.4 . . ?
H2S4 C2SB H2S6 109.5 . . ?
H2S5 C2SB H2S6 109.5 . . ?
C2SB O2SB H2SB 109.4 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.4 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 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
O5 C1 C2 C3 -7.7(6) . . . . ?
O1 C1 C2 C3 169.9(4) . . . . ?
C1 C2 C3 C16 1.3(6) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C2 C3 C4 C5 -89.4(4) . . . . ?
C16 C3 C4 C5 91.7(4) . . . . ?
C6 O2 C5 C4 -178.6(3) . . . . ?
C6 O2 C5 C32 -52.1(4) . . . . ?
C3 C4 C5 O2 -64.9(4) . . . . ?
C3 C4 C5 C32 169.6(3) . . . . ?
C5 O2 C6 O3 -68.0(4) . . . . ?
C5 O2 C6 C18 -179.8(3) . . . . ?
C5 O2 C6 C29 51.0(4) . . . . ?
C7 O3 C6 O2 -80.9(4) . . . . ?
C7 O3 C6 C18 30.4(3) . . . . ?
C7 O3 C6 C29 157.9(3) . . . . ?
C6 O3 C7 C19 109.6(3) . . . . ?
C6 O3 C7 C17 -11.0(4) . . . . ?
C6 O3 C7 C8 -136.0(3) . . . . ?
O3 C7 C8 C22 67.7(4) . . . . ?
C19 C7 C8 C22 -178.6(3) . . . . ?
C17 C7 C8 C22 -50.9(4) . . . . ?
O3 C7 C8 C28 -173.6(3) . . . . ?
C19 C7 C8 C28 -59.9(4) . . . . ?
C17 C7 C8 C28 67.8(5) . . . . ?
O3 C7 C8 C9 -50.7(4) . . . . ?
C19 C7 C8 C9 63.1(3) . . . . ?
C17 C7 C8 C9 -169.3(3) . . . . ?
C22 C8 C9 C21 178.0(3) . . . . ?
C28 C8 C9 C21 54.8(4) . . . . ?
C7 C8 C9 C21 -64.1(4) . . . . ?
C22 C8 C9 C10 45.1(4) . . . . ?
C28 C8 C9 C10 -78.2(4) . . . . ?
C7 C8 C9 C10 163.0(3) . . . . ?
C21 C9 C10 C25 -54.9(4) . . . . ?
C8 C9 C10 C25 76.6(4) . . . . ?
C21 C9 C10 C24 -177.4(3) . . . . ?
C8 C9 C10 C24 -45.9(4) . . . . ?
C21 C9 C10 C11 65.0(3) . . . . ?
C8 C9 C10 C11 -163.5(3) . . . . ?
C25 C10 C11 O7 38.2(4) . . . . ?
C9 C10 C11 O7 -85.4(3) . . . . ?
C24 C10 C11 O7 155.8(3) . . . . ?
C25 C10 C11 C12 160.7(3) . . . . ?
C9 C10 C11 C12 37.2(4) . . . . ?
C24 C10 C11 C12 -81.6(4) . . . . ?
O7 C11 C12 C13 -70.5(4) . . . . ?
C10 C11 C12 C13 163.5(3) . . . . ?
C11 C12 C13 C14 102.1(4) . . . . ?
C11 C12 C13 C26 -77.4(4) . . . . ?
C12 C13 C14 C15 178.3(3) . . . . ?
C26 C13 C14 C15 -2.3(6) . . . . ?
C13 C14 C15 O4 -5.2(6) . . . . ?
C13 C14 C15 O8 175.6(4) . . . . ?
O3 C7 C17 C18 -12.8(4) . . . . ?
C19 C7 C17 C18 -128.1(4) . . . . ?
C8 C7 C17 C18 107.7(4) . . . . ?
C7 C17 C18 C6 29.7(4) . . . . ?
O2 C6 C18 C17 78.7(4) . . . . ?
O3 C6 C18 C17 -36.9(4) . . . . ?
C29 C6 C18 C17 -157.0(4) . . . . ?
O3 C7 C19 O6 -126.3(4) . . . . ?
C17 C7 C19 O6 -11.1(6) . . . . ?
C8 C7 C19 O6 117.9(4) . . . . ?
O3 C7 C19 C20 55.9(4) . . . . ?
C17 C7 C19 C20 171.0(4) . . . . ?
C8 C7 C19 C20 -60.0(4) . . . . ?
O6 C19 C20 C21 -125.3(4) . . . . ?
C7 C19 C20 C21 52.5(4) . . . . ?
C19 C20 C21 C9 -49.2(4) . . . . ?
C10 C9 C21 C20 -168.0(3) . . . . ?
C8 C9 C21 C20 56.7(4) . . . . ?
C28 C8 C22 C23 76.4(4) . . . . ?
C7 C8 C22 C23 -166.0(3) . . . . ?
C9 C8 C22 C23 -49.6(4) . . . . ?
C8 C22 C23 C24 59.0(4) . . . . ?
C22 C23 C24 C27 173.3(3) . . . . ?
C22 C23 C24 C10 -59.1(4) . . . . ?
C25 C10 C24 C23 -73.9(4) . . . . ?
C9 C10 C24 C23 50.8(4) . . . . ?
C11 C10 C24 C23 169.9(3) . . . . ?
C25 C10 C24 C27 49.8(4) . . . . ?
C9 C10 C24 C27 174.5(3) . . . . ?
C11 C10 C24 C27 -66.4(4) . . . . ?
O2 C6 C29 C30 -176.7(3) . . . . ?
O3 C6 C29 C30 -56.2(4) . . . . ?
C18 C6 C29 C30 62.5(5) . . . . ?
O2 C6 C29 C31 -55.2(4) . . . . ?
O3 C6 C29 C31 65.3(4) . . . . ?
C18 C6 C29 C31 -176.0(4) . . . . ?
O2 C6 C29 C37 64.6(4) . . . . ?
O3 C6 C29 C37 -175.0(4) . . . . ?
C18 C6 C29 C37 -56.2(5) . . . . ?
C30 C29 C31 C32 -176.7(3) . . . . ?
C37 C29 C31 C32 -56.8(4) . . . . ?
C6 C29 C31 C32 63.0(4) . . . . ?
C30 C29 C31 C38 -47.1(4) . . . . ?
C37 C29 C31 C38 72.8(4) . . . . ?
C6 C29 C31 C38 -167.4(3) . . . . ?
O2 C5 C32 C33 172.6(3) . . . . ?
C4 C5 C32 C33 -67.0(4) . . . . ?
O2 C5 C32 C31 54.3(4) . . . . ?
C4 C5 C32 C31 174.8(3) . . . . ?
O2 C5 C32 C34 -67.0(4) . . . . ?
C4 C5 C32 C34 53.4(5) . . . . ?
C29 C31 C32 C33 -175.6(3) . . . . ?
C38 C31 C32 C33 55.3(4) . . . . ?
C29 C31 C32 C5 -61.2(4) . . . . ?
C38 C31 C32 C5 169.7(3) . . . . ?
C29 C31 C32 C34 59.1(5) . . . . ?
C38 C31 C32 C34 -70.0(5) . . . . ?
C33 C32 C34 C36 -179.2(3) . . . . ?
C5 C32 C34 C36 63.4(4) . . . . ?
C31 C32 C34 C36 -53.6(5) . . . . ?
C33 C32 C34 C35 -52.5(5) . . . . ?
C5 C32 C34 C35 -169.8(4) . . . . ?
C31 C32 C34 C35 73.1(6) . . . . ?
C35 C34 C36 C37 -81.9(5) . . . . ?
C32 C34 C36 C37 46.7(5) . . . . ?
C34 C36 C37 C29 -47.8(7) . . . . ?
C30 C29 C37 C36 175.0(5) . . . . ?
C31 C29 C37 C36 53.1(6) . . . . ?
C6 C29 C37 C36 -65.4(6) . . . . ?
C29 C31 C38 C39 99.0(4) . . . . ?
C32 C31 C38 C39 -134.2(4) . . . . ?
C31 C38 C39 C40 179.7(4) . . . . ?
C38 C39 C40 O10 3.5(8) . . . . ?
C38 C39 C40 O9 -178.9(4) . . . . ?

_refine_diff_density_max         0.544
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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_slxr995
_database_code_depnum_ccdc_archive 'CCDC 2120291'
loop_
_audit_author_name
_audit_author_address
'Xing-Ren Li'
;Kunming Institute of Botany, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H54 O7, 2(H2 O)'
_chemical_formula_sum            'C40 H58 O9'
_chemical_formula_iupac          ?
_chemical_formula_weight         682.86
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   7.2339(3)
_cell_length_b                   20.5982(8)
_cell_length_c                   23.5913(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3515.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.8479
_cell_measurement_theta_max      70.1839
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480

_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            28938
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         70.18
_diffrn_reflns_theta_full        70.18
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             6645
_reflns_number_gt                5731
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1452
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_number_reflns         6645
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+0.3591P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2193 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(10)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.5633(3) 0.51752(11) 0.59569(9) 0.0263(4) Uani d . . . 1 . .
O O2 0.6446(4) 0.48664(12) 0.34984(10) 0.0351(5) Uani d . . . 1 . .
O O3 0.7623(4) 0.39298(13) 0.31857(11) 0.0410(6) Uani d . . . 1 . .
O O4 0.3189(5) 0.15337(16) 0.44820(13) 0.0510(7) Uani d . . . 1 . .
O O5 0.2339(4) 0.20296(12) 0.36992(10) 0.0329(5) Uani d . . . 1 . .
O O6 0.1580(4) 0.45887(13) 0.37899(10) 0.0343(5) Uani d . . . 1 . .
H H54 0.120107 0.465756 0.345879 0.052 Uiso calc U . R 1 . .
O O7 0.5071(3) 0.46616(14) 0.67600(10) 0.0368(5) Uani d . . . 1 . .
C C1 -0.3046(7) 0.2338(3) 0.4434(2) 0.0569(11) Uani d . . . 1 . .
H H19 -0.312315 0.215004 0.481514 0.085 Uiso calc U . R 1 . .
H H18 -0.400576 0.214668 0.419312 0.085 Uiso calc U . R 1 . .
H H1 -0.322718 0.280843 0.445641 0.085 Uiso calc U . R 1 . .
C C2 -0.1188(6) 0.21971(18) 0.41869(16) 0.0403(8) Uani d . . . 1 . .
C C3 -0.0691(6) 0.2554(2) 0.36534(16) 0.0409(8) Uani d . . . 1 . .
H H21 -0.023065 0.299277 0.374998 0.049 Uiso calc U . R 1 . .
H H17 -0.180472 0.260353 0.341359 0.049 Uiso calc U . R 1 . .
C C4 0.0784(5) 0.21877(15) 0.33275(13) 0.0299(6) Uani d . . . 1 . .
H H22 0.022589 0.176801 0.32006 0.036 Uiso calc U . R 1 . .
C C5 0.1587(5) 0.25253(15) 0.27959(13) 0.0300(6) Uani d . . . 1 . .
C C6 0.2326(5) 0.32121(15) 0.29385(13) 0.0294(6) Uani d . . . 1 . .
H H32 0.123221 0.344458 0.309985 0.035 Uiso calc U . R 1 . .
C C7 0.3847(5) 0.33093(15) 0.33798(13) 0.0293(6) Uani d . . . 1 . .
H H33 0.495064 0.304444 0.329007 0.035 Uiso calc U . R 1 . .
H H34 0.340572 0.3198 0.376496 0.035 Uiso calc U . R 1 . .
C C8 0.4266(5) 0.40417(15) 0.33275(13) 0.0290(7) Uani d . . . 1 . .
O O8 0.9652(5) 0.53695(18) 0.29807(15) 0.0555(8) Uani d . . . 1 . .
C C9 0.3513(5) 0.45152(15) 0.37839(13) 0.0273(6) Uani d . . . 1 . .
O O9 0.3736(8) 0.1091(3) 0.5589(2) 0.0939(15) Uani d . . . 1 . .
C C10 0.4071(4) 0.42869(14) 0.43748(12) 0.0254(6) Uani d . . . 1 . .
H H35 0.530653 0.408177 0.435313 0.03 Uiso calc U . R 1 . .
H H36 0.318322 0.395215 0.450352 0.03 Uiso calc U . R 1 . .
C C11 0.4131(4) 0.48335(15) 0.48140(12) 0.0264(6) Uani d . . . 1 . .
H H37 0.452868 0.465567 0.518434 0.032 Uiso calc U . R 1 . .
H H8 0.287809 0.501901 0.486093 0.032 Uiso calc U . R 1 . .
C C12 0.5472(4) 0.53692(15) 0.46293(12) 0.0267(6) Uani d . . . 1 . .
H H7 0.664002 0.513912 0.452382 0.032 Uiso calc U . R 1 . .
C C13 0.6038(5) 0.58595(14) 0.51121(13) 0.0295(6) Uani d . . . 1 . .
C C14 0.7030(4) 0.55072(15) 0.56129(13) 0.0285(6) Uani d . . . 1 . .
H H4 0.756671 0.585561 0.585795 0.034 Uiso calc U . R 1 . .
C C15 0.8592(4) 0.50441(17) 0.54801(14) 0.0318(7) Uani d . . . 1 . .
H H51 0.814689 0.469879 0.522203 0.038 Uiso calc U . R 1 . .
H H50 0.960521 0.528052 0.528798 0.038 Uiso calc U . R 1 . .
C C16 0.9297(5) 0.47456(18) 0.60204(15) 0.0345(7) Uani d . . . 1 . .
C C17 1.1223(5) 0.4493(3) 0.60265(19) 0.0471(9) Uani d . . . 1 . .
H H52 1.144261 0.425707 0.638077 0.071 Uiso calc U . R 1 . .
H H2 1.209255 0.485681 0.599836 0.071 Uiso calc U . R 1 . .
H H53 1.14045 0.419966 0.570437 0.071 Uiso calc U . R 1 . .
C C18 0.8182(5) 0.46988(18) 0.64680(14) 0.0335(7) Uani d . . . 1 . .
H H3 0.867398 0.456569 0.682286 0.04 Uiso calc U . R 1 . .
C C19 0.6218(4) 0.48489(16) 0.64213(13) 0.0283(6) Uani d . . . 1 . .
C C20 0.7477(6) 0.63462(16) 0.48556(16) 0.0405(8) Uani d . . . 1 . .
H H43 0.857222 0.608558 0.473294 0.049 Uiso calc U . R 1 . .
C C21 0.6685(7) 0.66733(17) 0.43235(16) 0.0459(9) Uani d . . . 1 . .
H H5 0.556653 0.692292 0.442877 0.055 Uiso calc U . R 1 . .
H H42 0.760634 0.698294 0.417141 0.055 Uiso calc U . R 1 . .
C C22 0.6183(7) 0.61836(17) 0.38626(15) 0.0440(9) Uani d . . . 1 . .
H H41 0.731677 0.595377 0.37403 0.053 Uiso calc U . R 1 . .
H H6 0.568385 0.641925 0.353037 0.053 Uiso calc U . R 1 . .
C C23 0.4746(6) 0.56805(15) 0.40630(13) 0.0329(7) Uani d . . . 1 . .
C C24 0.4587(5) 0.51373(16) 0.36023(13) 0.0332(7) Uani d . . . 1 . .
C C25 0.6292(5) 0.42337(17) 0.33299(14) 0.0339(7) Uani d . . . 1 . .
C C26 0.2933(5) 0.36403(16) 0.24249(13) 0.0331(7) Uani d . . . 1 . .
C C27 0.3510(6) 0.42424(18) 0.27496(13) 0.0355(7) Uani d . . . 1 . .
C C28 0.3393(7) 0.48670(18) 0.26171(14) 0.0435(9) Uani d . . . 1 . .
H H9 0.293846 0.498478 0.225352 0.052 Uiso calc U . R 1 . .
C C29 0.3958(7) 0.53997(17) 0.30259(14) 0.0447(9) Uani d . . . 1 . .
H H11 0.289915 0.56967 0.30836 0.054 Uiso calc U . R 1 . .
H H10 0.497815 0.5654 0.285552 0.054 Uiso calc U . R 1 . .
C C30 0.4642(6) 0.34081(18) 0.20889(15) 0.0404(8) Uani d . . . 1 . .
H H14 0.505033 0.375355 0.183216 0.061 Uiso calc U . R 1 . .
H H13 0.431903 0.302146 0.186812 0.061 Uiso calc U . R 1 . .
H H12 0.564243 0.330194 0.235343 0.061 Uiso calc U . R 1 . .
C C31 0.1276(6) 0.37277(18) 0.20314(14) 0.0402(8) Uani d . . . 1 . .
H H16 0.166204 0.396728 0.16873 0.048 Uiso calc U . R 1 . .
H H15 0.030984 0.398517 0.222562 0.048 Uiso calc U . R 1 . .
C C32 0.0493(6) 0.30653(19) 0.18631(15) 0.0411(8) Uani d . . . 1 . .
H H30 0.142649 0.283111 0.163427 0.049 Uiso calc U . R 1 . .
H H31 -0.061019 0.313234 0.162177 0.049 Uiso calc U . R 1 . .
C C33 -0.0050(5) 0.26401(17) 0.23735(13) 0.0351(7) Uani d . . . 1 . .
H H26 -0.101707 0.288596 0.258723 0.042 Uiso calc U . R 1 . .
C C34 0.0051(6) 0.18041(19) 0.44153(16) 0.0420(8) Uani d . . . 1 . .
H H20 -0.030874 0.153819 0.472531 0.05 Uiso calc U . R 1 . .
C C35 0.1942(6) 0.17634(16) 0.42104(15) 0.0386(8) Uani d . . . 1 . .
C C36 0.3050(5) 0.20648(16) 0.25498(16) 0.0370(7) Uani d . . . 1 . .
H H25 0.331051 0.218596 0.215611 0.055 Uiso calc U . R 1 . .
H H24 0.258736 0.161792 0.256233 0.055 Uiso calc U . R 1 . .
H H23 0.418748 0.209653 0.277398 0.055 Uiso calc U . R 1 . .
C C37 -0.0980(7) 0.2017(2) 0.21563(18) 0.0466(9) Uani d . . . 1 . .
H H27 -0.206918 0.213159 0.193005 0.07 Uiso calc U . R 1 . .
H H28 -0.136012 0.174961 0.247929 0.07 Uiso calc U . R 1 . .
H H29 -0.010553 0.177391 0.192097 0.07 Uiso calc U . R 1 . .
C C38 0.2844(6) 0.60034(17) 0.41316(14) 0.0421(9) Uani d . . . 1 . .
H H39 0.292234 0.634725 0.441763 0.063 Uiso calc U . R 1 . .
H H40 0.193759 0.567782 0.425223 0.063 Uiso calc U . R 1 . .
H H38 0.245832 0.619096 0.376855 0.063 Uiso calc U . R 1 . .
C C39 0.8181(8) 0.6867(2) 0.5266(2) 0.0529(11) Uani d . . . 1 . .
H H44 0.899409 0.716767 0.50626 0.079 Uiso calc U . R 1 . .
H H46 0.887101 0.665923 0.557414 0.079 Uiso calc U . R 1 . .
H H45 0.7129 0.710594 0.542342 0.079 Uiso calc U . R 1 . .
C C40 0.4401(5) 0.62255(17) 0.53839(14) 0.0355(7) Uani d . . . 1 . .
H H49 0.337184 0.592391 0.544389 0.053 Uiso calc U . R 1 . .
H H47 0.40042 0.65769 0.513163 0.053 Uiso calc U . R 1 . .
H H48 0.478775 0.640817 0.574867 0.053 Uiso calc U . R 1 . .


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C19 . 1.353(4) ?
O1 C14 . 1.465(4) ?
O2 C25 . 1.367(4) ?
O2 C24 . 1.476(5) ?
O3 C25 . 1.197(5) ?
O4 C35 . 1.203(5) ?
O5 C35 . 1.355(4) ?
O5 C4 . 1.463(4) ?
O6 C9 . 1.406(4) ?
O6 H54 . 0.84 ?
O7 C19 . 1.215(4) ?
C1 C2 . 1.493(6) ?
C1 H19 . 0.98 ?
C1 H18 . 0.98 ?
C1 H1 . 0.98 ?
C2 C34 . 1.323(6) ?
C2 C3 . 1.501(5) ?
C3 C4 . 1.516(5) ?
C3 H21 . 0.99 ?
C3 H17 . 0.99 ?
C4 C5 . 1.547(4) ?
C4 H22 . 1.0 ?
C5 C36 . 1.535(5) ?
C5 C6 . 1.549(4) ?
C5 C33 . 1.566(5) ?
C6 C7 . 1.528(5) ?
C6 C26 . 1.562(4) ?
C6 H32 . 1.0 ?
C7 C8 . 1.544(4) ?
C7 H33 . 0.99 ?
C7 H34 . 0.99 ?
C8 C25 . 1.518(5) ?
C8 C27 . 1.526(4) ?
C8 C9 . 1.551(4) ?
C9 C10 . 1.526(4) ?
C9 C24 . 1.559(4) ?
C10 C11 . 1.531(4) ?
C10 H35 . 0.99 ?
C10 H36 . 0.99 ?
C11 C12 . 1.533(4) ?
C11 H37 . 0.99 ?
C11 H8 . 0.99 ?
C12 C23 . 1.572(4) ?
C12 C13 . 1.576(4) ?
C12 H7 . 1.0 ?
C13 C40 . 1.543(5) ?
C13 C14 . 1.561(4) ?
C13 C20 . 1.566(5) ?
C14 C15 . 1.512(5) ?
C14 H4 . 1.0 ?
C15 C16 . 1.504(5) ?
C15 H51 . 0.99 ?
C15 H50 . 0.99 ?
C16 C18 . 1.332(5) ?
C16 C17 . 1.487(5) ?
C17 H52 . 0.98 ?
C17 H2 . 0.98 ?
C17 H53 . 0.98 ?
C18 C19 . 1.459(5) ?
C18 H3 . 0.95 ?
C20 C39 . 1.532(5) ?
C20 C21 . 1.536(6) ?
C20 H43 . 1.0 ?
C21 C22 . 1.527(5) ?
C21 H5 . 0.99 ?
C21 H42 . 0.99 ?
C22 C23 . 1.542(5) ?
C22 H41 . 0.99 ?
C22 H6 . 0.99 ?
C23 C38 . 1.537(6) ?
C23 C24 . 1.564(4) ?
C24 C29 . 1.532(4) ?
C26 C27 . 1.516(5) ?
C26 C31 . 1.527(5) ?
C26 C30 . 1.545(5) ?
C27 C28 . 1.327(5) ?
C28 C29 . 1.517(5) ?
C28 H9 . 0.95 ?
C29 H11 . 0.99 ?
C29 H10 . 0.99 ?
C30 H14 . 0.98 ?
C30 H13 . 0.98 ?
C30 H12 . 0.98 ?
C31 C32 . 1.530(5) ?
C31 H16 . 0.99 ?
C31 H15 . 0.99 ?
C32 C33 . 1.540(5) ?
C32 H30 . 0.99 ?
C32 H31 . 0.99 ?
C33 C37 . 1.536(5) ?
C33 H26 . 1.0 ?
C34 C35 . 1.453(6) ?
C34 H20 . 0.95 ?
C36 H25 . 0.98 ?
C36 H24 . 0.98 ?
C36 H23 . 0.98 ?
C37 H27 . 0.98 ?
C37 H28 . 0.98 ?
C37 H29 . 0.98 ?
C38 H39 . 0.98 ?
C38 H40 . 0.98 ?
C38 H38 . 0.98 ?
C39 H44 . 0.98 ?
C39 H46 . 0.98 ?
C39 H45 . 0.98 ?
C40 H49 . 0.98 ?
C40 H47 . 0.98 ?
C40 H48 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C19 O1 C14 . . 117.7(2) ?
C25 O2 C24 . . 109.5(3) ?
C35 O5 C4 . . 117.4(3) ?
C9 O6 H54 . . 109.5 ?
C2 C1 H19 . . 109.5 ?
C2 C1 H18 . . 109.5 ?
H19 C1 H18 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H19 C1 H1 . . 109.5 ?
H18 C1 H1 . . 109.5 ?
C34 C2 C1 . . 124.7(4) ?
C34 C2 C3 . . 118.6(4) ?
C1 C2 C3 . . 116.6(4) ?
C2 C3 C4 . . 110.5(3) ?
C2 C3 H21 . . 109.5 ?
C4 C3 H21 . . 109.5 ?
C2 C3 H17 . . 109.5 ?
C4 C3 H17 . . 109.5 ?
H21 C3 H17 . . 108.1 ?
O5 C4 C3 . . 110.3(3) ?
O5 C4 C5 . . 107.3(3) ?
C3 C4 C5 . . 116.9(3) ?
O5 C4 H22 . . 107.3 ?
C3 C4 H22 . . 107.3 ?
C5 C4 H22 . . 107.3 ?
C36 C5 C4 . . 106.7(3) ?
C36 C5 C6 . . 114.1(3) ?
C4 C5 C6 . . 111.3(2) ?
C36 C5 C33 . . 112.0(3) ?
C4 C5 C33 . . 107.4(3) ?
C6 C5 C33 . . 105.1(3) ?
C7 C6 C5 . . 121.1(3) ?
C7 C6 C26 . . 104.6(3) ?
C5 C6 C26 . . 116.4(3) ?
C7 C6 H32 . . 104.3 ?
C5 C6 H32 . . 104.3 ?
C26 C6 H32 . . 104.3 ?
C6 C7 C8 . . 102.4(2) ?
C6 C7 H33 . . 111.3 ?
C8 C7 H33 . . 111.3 ?
C6 C7 H34 . . 111.3 ?
C8 C7 H34 . . 111.3 ?
H33 C7 H34 . . 109.2 ?
C25 C8 C27 . . 106.2(3) ?
C25 C8 C7 . . 116.4(3) ?
C27 C8 C7 . . 105.4(3) ?
C25 C8 C9 . . 100.0(3) ?
C27 C8 C9 . . 108.9(3) ?
C7 C8 C9 . . 119.3(3) ?
O6 C9 C10 . . 106.7(3) ?
O6 C9 C8 . . 115.1(3) ?
C10 C9 C8 . . 110.3(2) ?
O6 C9 C24 . . 114.2(3) ?
C10 C9 C24 . . 111.9(3) ?
C8 C9 C24 . . 98.7(2) ?
C9 C10 C11 . . 113.5(2) ?
C9 C10 H35 . . 108.9 ?
C11 C10 H35 . . 108.9 ?
C9 C10 H36 . . 108.9 ?
C11 C10 H36 . . 108.9 ?
H35 C10 H36 . . 107.7 ?
C10 C11 C12 . . 110.8(2) ?
C10 C11 H37 . . 109.5 ?
C12 C11 H37 . . 109.5 ?
C10 C11 H8 . . 109.5 ?
C12 C11 H8 . . 109.5 ?
H37 C11 H8 . . 108.1 ?
C11 C12 C23 . . 108.9(3) ?
C11 C12 C13 . . 114.8(2) ?
C23 C12 C13 . . 116.1(2) ?
C11 C12 H7 . . 105.3 ?
C23 C12 H7 . . 105.3 ?
C13 C12 H7 . . 105.3 ?
C40 C13 C14 . . 105.4(2) ?
C40 C13 C20 . . 111.0(3) ?
C14 C13 C20 . . 106.5(3) ?
C40 C13 C12 . . 114.4(3) ?
C14 C13 C12 . . 111.6(2) ?
C20 C13 C12 . . 107.7(2) ?
O1 C14 C15 . . 109.6(3) ?
O1 C14 C13 . . 108.6(2) ?
C15 C14 C13 . . 118.7(3) ?
O1 C14 H4 . . 106.4 ?
C15 C14 H4 . . 106.4 ?
C13 C14 H4 . . 106.4 ?
C16 C15 C14 . . 109.6(3) ?
C16 C15 H51 . . 109.7 ?
C14 C15 H51 . . 109.7 ?
C16 C15 H50 . . 109.7 ?
C14 C15 H50 . . 109.7 ?
H51 C15 H50 . . 108.2 ?
C18 C16 C17 . . 122.3(3) ?
C18 C16 C15 . . 119.7(3) ?
C17 C16 C15 . . 118.0(3) ?
C16 C17 H52 . . 109.5 ?
C16 C17 H2 . . 109.5 ?
H52 C17 H2 . . 109.5 ?
C16 C17 H53 . . 109.5 ?
H52 C17 H53 . . 109.5 ?
H2 C17 H53 . . 109.5 ?
C16 C18 C19 . . 121.0(3) ?
C16 C18 H3 . . 119.5 ?
C19 C18 H3 . . 119.5 ?
O7 C19 O1 . . 118.5(3) ?
O7 C19 C18 . . 123.3(3) ?
O1 C19 C18 . . 118.1(3) ?
C39 C20 C21 . . 109.5(3) ?
C39 C20 C13 . . 115.1(3) ?
C21 C20 C13 . . 110.4(3) ?
C39 C20 H43 . . 107.1 ?
C21 C20 H43 . . 107.1 ?
C13 C20 H43 . . 107.1 ?
C22 C21 C20 . . 112.4(3) ?
C22 C21 H5 . . 109.1 ?
C20 C21 H5 . . 109.1 ?
C22 C21 H42 . . 109.1 ?
C20 C21 H42 . . 109.1 ?
H5 C21 H42 . . 107.9 ?
C21 C22 C23 . . 112.7(3) ?
C21 C22 H41 . . 109.1 ?
C23 C22 H41 . . 109.1 ?
C21 C22 H6 . . 109.1 ?
C23 C22 H6 . . 109.1 ?
H41 C22 H6 . . 107.8 ?
C38 C23 C22 . . 110.2(3) ?
C38 C23 C24 . . 108.5(3) ?
C22 C23 C24 . . 108.5(3) ?
C38 C23 C12 . . 112.7(3) ?
C22 C23 C12 . . 108.0(3) ?
C24 C23 C12 . . 108.9(2) ?
O2 C24 C29 . . 104.8(3) ?
O2 C24 C9 . . 100.9(2) ?
C29 C24 C9 . . 112.7(3) ?
O2 C24 C23 . . 108.6(3) ?
C29 C24 C23 . . 112.7(3) ?
C9 C24 C23 . . 115.7(3) ?
O3 C25 O2 . . 121.0(3) ?
O3 C25 C8 . . 129.7(3) ?
O2 C25 C8 . . 109.2(3) ?
C27 C26 C31 . . 115.3(3) ?
C27 C26 C30 . . 107.0(3) ?
C31 C26 C30 . . 110.7(3) ?
C27 C26 C6 . . 98.5(2) ?
C31 C26 C6 . . 108.5(3) ?
C30 C26 C6 . . 116.6(3) ?
C28 C27 C26 . . 131.0(3) ?
C28 C27 C8 . . 119.8(3) ?
C26 C27 C8 . . 109.2(3) ?
C27 C28 C29 . . 122.3(3) ?
C27 C28 H9 . . 118.9 ?
C29 C28 H9 . . 118.9 ?
C28 C29 C24 . . 112.9(3) ?
C28 C29 H11 . . 109.0 ?
C24 C29 H11 . . 109.0 ?
C28 C29 H10 . . 109.0 ?
C24 C29 H10 . . 109.0 ?
H11 C29 H10 . . 107.8 ?
C26 C30 H14 . . 109.5 ?
C26 C30 H13 . . 109.5 ?
H14 C30 H13 . . 109.5 ?
C26 C30 H12 . . 109.5 ?
H14 C30 H12 . . 109.5 ?
H13 C30 H12 . . 109.5 ?
C26 C31 C32 . . 110.1(3) ?
C26 C31 H16 . . 109.6 ?
C32 C31 H16 . . 109.6 ?
C26 C31 H15 . . 109.6 ?
C32 C31 H15 . . 109.6 ?
H16 C31 H15 . . 108.2 ?
C31 C32 C33 . . 113.5(3) ?
C31 C32 H30 . . 108.9 ?
C33 C32 H30 . . 108.9 ?
C31 C32 H31 . . 108.9 ?
C33 C32 H31 . . 108.9 ?
H30 C32 H31 . . 107.7 ?
C37 C33 C32 . . 109.0(3) ?
C37 C33 C5 . . 114.7(3) ?
C32 C33 C5 . . 113.0(3) ?
C37 C33 H26 . . 106.5 ?
C32 C33 H26 . . 106.5 ?
C5 C33 H26 . . 106.5 ?
C2 C34 C35 . . 122.5(3) ?
C2 C34 H20 . . 118.7 ?
C35 C34 H20 . . 118.7 ?
O4 C35 O5 . . 118.3(4) ?
O4 C35 C34 . . 123.4(4) ?
O5 C35 C34 . . 118.2(3) ?
C5 C36 H25 . . 109.5 ?
C5 C36 H24 . . 109.5 ?
H25 C36 H24 . . 109.5 ?
C5 C36 H23 . . 109.5 ?
H25 C36 H23 . . 109.5 ?
H24 C36 H23 . . 109.5 ?
C33 C37 H27 . . 109.5 ?
C33 C37 H28 . . 109.5 ?
H27 C37 H28 . . 109.5 ?
C33 C37 H29 . . 109.5 ?
H27 C37 H29 . . 109.5 ?
H28 C37 H29 . . 109.5 ?
C23 C38 H39 . . 109.5 ?
C23 C38 H40 . . 109.5 ?
H39 C38 H40 . . 109.5 ?
C23 C38 H38 . . 109.5 ?
H39 C38 H38 . . 109.5 ?
H40 C38 H38 . . 109.5 ?
C20 C39 H44 . . 109.5 ?
C20 C39 H46 . . 109.5 ?
H44 C39 H46 . . 109.5 ?
C20 C39 H45 . . 109.5 ?
H44 C39 H45 . . 109.5 ?
H46 C39 H45 . . 109.5 ?
C13 C40 H49 . . 109.5 ?
C13 C40 H47 . . 109.5 ?
H49 C40 H47 . . 109.5 ?
C13 C40 H48 . . 109.5 ?
H49 C40 H48 . . 109.5 ?
H47 C40 H48 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C34 C2 C3 C4 . . . . 25.4(5) ?
C1 C2 C3 C4 . . . . -157.0(4) ?
C35 O5 C4 C3 . . . . 47.8(4) ?
C35 O5 C4 C5 . . . . 176.1(3) ?
C2 C3 C4 O5 . . . . -51.3(4) ?
C2 C3 C4 C5 . . . . -174.2(3) ?
O5 C4 C5 C36 . . . . 54.9(3) ?
C3 C4 C5 C36 . . . . 179.3(3) ?
O5 C4 C5 C6 . . . . -70.3(3) ?
C3 C4 C5 C6 . . . . 54.2(4) ?
O5 C4 C5 C33 . . . . 175.1(2) ?
C3 C4 C5 C33 . . . . -60.4(4) ?
C36 C5 C6 C7 . . . . -61.9(4) ?
C4 C5 C6 C7 . . . . 59.0(4) ?
C33 C5 C6 C7 . . . . 175.1(3) ?
C36 C5 C6 C26 . . . . 67.0(4) ?
C4 C5 C6 C26 . . . . -172.2(3) ?
C33 C5 C6 C26 . . . . -56.1(4) ?
C5 C6 C7 C8 . . . . 173.9(3) ?
C26 C6 C7 C8 . . . . 40.1(3) ?
C6 C7 C8 C25 . . . . -136.7(3) ?
C6 C7 C8 C27 . . . . -19.3(3) ?
C6 C7 C8 C9 . . . . 103.4(3) ?
C25 C8 C9 O6 . . . . 164.2(3) ?
C27 C8 C9 O6 . . . . 53.2(4) ?
C7 C8 C9 O6 . . . . -67.8(4) ?
C25 C8 C9 C10 . . . . -75.0(3) ?
C27 C8 C9 C10 . . . . 173.9(3) ?
C7 C8 C9 C10 . . . . 53.0(4) ?
C25 C8 C9 C24 . . . . 42.3(3) ?
C27 C8 C9 C24 . . . . -68.8(3) ?
C7 C8 C9 C24 . . . . 170.3(3) ?
O6 C9 C10 C11 . . . . -78.7(3) ?
C8 C9 C10 C11 . . . . 155.7(3) ?
C24 C9 C10 C11 . . . . 46.9(4) ?
C9 C10 C11 C12 . . . . -57.8(3) ?
C10 C11 C12 C23 . . . . 63.1(3) ?
C10 C11 C12 C13 . . . . -164.8(2) ?
C11 C12 C13 C40 . . . . -59.0(3) ?
C23 C12 C13 C40 . . . . 69.6(4) ?
C11 C12 C13 C14 . . . . 60.6(4) ?
C23 C12 C13 C14 . . . . -170.8(3) ?
C11 C12 C13 C20 . . . . 177.2(3) ?
C23 C12 C13 C20 . . . . -54.2(4) ?
C19 O1 C14 C15 . . . . 50.1(3) ?
C19 O1 C14 C13 . . . . -178.8(2) ?
C40 C13 C14 O1 . . . . 47.6(3) ?
C20 C13 C14 O1 . . . . 165.6(2) ?
C12 C13 C14 O1 . . . . -77.2(3) ?
C40 C13 C14 C15 . . . . 173.6(3) ?
C20 C13 C14 C15 . . . . -68.4(3) ?
C12 C13 C14 C15 . . . . 48.8(4) ?
O1 C14 C15 C16 . . . . -52.6(3) ?
C13 C14 C15 C16 . . . . -178.1(3) ?
C14 C15 C16 C18 . . . . 25.6(5) ?
C14 C15 C16 C17 . . . . -156.2(3) ?
C17 C16 C18 C19 . . . . -169.5(4) ?
C15 C16 C18 C19 . . . . 8.6(5) ?
C14 O1 C19 O7 . . . . 168.2(3) ?
C14 O1 C19 C18 . . . . -16.2(4) ?
C16 C18 C19 O7 . . . . 160.4(4) ?
C16 C18 C19 O1 . . . . -14.9(5) ?
C40 C13 C20 C39 . . . . 53.7(5) ?
C14 C13 C20 C39 . . . . -60.5(4) ?
C12 C13 C20 C39 . . . . 179.6(4) ?
C40 C13 C20 C21 . . . . -70.9(4) ?
C14 C13 C20 C21 . . . . 174.9(3) ?
C12 C13 C20 C21 . . . . 55.0(4) ?
C39 C20 C21 C22 . . . . 172.6(4) ?
C13 C20 C21 C22 . . . . -59.6(4) ?
C20 C21 C22 C23 . . . . 58.9(5) ?
C21 C22 C23 C38 . . . . 71.1(4) ?
C21 C22 C23 C24 . . . . -170.3(3) ?
C21 C22 C23 C12 . . . . -52.5(4) ?
C11 C12 C23 C38 . . . . 62.0(3) ?
C13 C12 C23 C38 . . . . -69.5(4) ?
C11 C12 C23 C22 . . . . -176.1(3) ?
C13 C12 C23 C22 . . . . 52.5(4) ?
C11 C12 C23 C24 . . . . -58.4(3) ?
C13 C12 C23 C24 . . . . 170.1(3) ?
C25 O2 C24 C29 . . . . -88.0(3) ?
C25 O2 C24 C9 . . . . 29.2(3) ?
C25 O2 C24 C23 . . . . 151.3(3) ?
O6 C9 C24 O2 . . . . -166.3(3) ?
C10 C9 C24 O2 . . . . 72.4(3) ?
C8 C9 C24 O2 . . . . -43.7(3) ?
O6 C9 C24 C29 . . . . -55.0(4) ?
C10 C9 C24 C29 . . . . -176.3(3) ?
C8 C9 C24 C29 . . . . 67.6(3) ?
O6 C9 C24 C23 . . . . 76.7(4) ?
C10 C9 C24 C23 . . . . -44.6(4) ?
C8 C9 C24 C23 . . . . -160.7(3) ?
C38 C23 C24 O2 . . . . 175.0(2) ?
C22 C23 C24 O2 . . . . 55.3(3) ?
C12 C23 C24 O2 . . . . -62.0(3) ?
C38 C23 C24 C29 . . . . 59.2(4) ?
C22 C23 C24 C29 . . . . -60.4(4) ?
C12 C23 C24 C29 . . . . -177.8(3) ?
C38 C23 C24 C9 . . . . -72.5(3) ?
C22 C23 C24 C9 . . . . 167.8(3) ?
C12 C23 C24 C9 . . . . 50.5(4) ?
C24 O2 C25 O3 . . . . 175.0(3) ?
C24 O2 C25 C8 . . . . -1.4(3) ?
C27 C8 C25 O3 . . . . -89.8(4) ?
C7 C8 C25 O3 . . . . 27.1(5) ?
C9 C8 C25 O3 . . . . 157.0(4) ?
C27 C8 C25 O2 . . . . 86.2(3) ?
C7 C8 C25 O2 . . . . -156.9(3) ?
C9 C8 C25 O2 . . . . -27.0(3) ?
C7 C6 C26 C27 . . . . -44.1(3) ?
C5 C6 C26 C27 . . . . 179.5(3) ?
C7 C6 C26 C31 . . . . -164.5(3) ?
C5 C6 C26 C31 . . . . 59.1(4) ?
C7 C6 C26 C30 . . . . 69.8(3) ?
C5 C6 C26 C30 . . . . -66.6(4) ?
C31 C26 C27 C28 . . . . -30.4(6) ?
C30 C26 C27 C28 . . . . 93.1(5) ?
C6 C26 C27 C28 . . . . -145.6(5) ?
C31 C26 C27 C8 . . . . 147.0(3) ?
C30 C26 C27 C8 . . . . -89.5(3) ?
C6 C26 C27 C8 . . . . 31.8(4) ?
C25 C8 C27 C28 . . . . -66.8(5) ?
C7 C8 C27 C28 . . . . 169.1(4) ?
C9 C8 C27 C28 . . . . 40.0(5) ?
C25 C8 C27 C26 . . . . 115.4(3) ?
C7 C8 C27 C26 . . . . -8.6(4) ?
C9 C8 C27 C26 . . . . -137.8(3) ?
C26 C27 C28 C29 . . . . 176.2(4) ?
C8 C27 C28 C29 . . . . -1.0(7) ?
C27 C28 C29 C24 . . . . -2.3(7) ?
O2 C24 C29 C28 . . . . 74.8(4) ?
C9 C24 C29 C28 . . . . -34.0(5) ?
C23 C24 C29 C28 . . . . -167.2(4) ?
C27 C26 C31 C32 . . . . -163.9(3) ?
C30 C26 C31 C32 . . . . 74.6(4) ?
C6 C26 C31 C32 . . . . -54.6(4) ?
C26 C31 C32 C33 . . . . 56.2(4) ?
C31 C32 C33 C37 . . . . 174.8(3) ?
C31 C32 C33 C5 . . . . -56.5(4) ?
C36 C5 C33 C37 . . . . 53.9(4) ?
C4 C5 C33 C37 . . . . -62.9(4) ?
C6 C5 C33 C37 . . . . 178.4(3) ?
C36 C5 C33 C32 . . . . -71.8(4) ?
C4 C5 C33 C32 . . . . 171.3(3) ?
C6 C5 C33 C32 . . . . 52.6(4) ?
C1 C2 C34 C35 . . . . -169.7(4) ?
C3 C2 C34 C35 . . . . 7.6(6) ?
C4 O5 C35 O4 . . . . 168.1(3) ?
C4 O5 C35 C34 . . . . -15.4(4) ?
C2 C34 C35 O4 . . . . 162.1(4) ?
C2 C34 C35 O5 . . . . -14.3(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6 H54 O8 1_455 0.84 2.16 2.860(4) 140.2 ?
C3 H21 O9 2_456 0.99 2.56 3.339(8) 135.7 ?
C10 H35 O9 2_556 0.99 2.51 3.464(7) 161.8 ?
C15 H51 O4 2_556 0.99 2.63 3.264(5) 121.7 ?
C15 H51 O9 2_556 0.99 2.55 3.442(7) 150.0 ?
C29 H11 O8 1_455 0.99 2.46 3.118(6) 123.9 ?

####################################################################### 
# 
# 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_cu_20171116_KMLGDX_LHR_1_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2040456'
loop_
_audit_author_name
_audit_author_address
'Song You-Ting'
;Institute of physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-10-25 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            sxr084
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H62 O10'
_chemical_formula_sum            'C41 H62 O10'
_chemical_formula_weight         714.90

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

_cell_length_a                   7.8521(3)
_cell_length_b                   18.0628(7)
_cell_length_c                   27.6909(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3927.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9665
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      72.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.6060
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68531
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.921
_diffrn_reflns_theta_max         72.340
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7766
_reflns_number_gt                7672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.998
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0477P)²+0.5427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3303 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7766
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.77072(18) 1.10166(9) -0.06308(5) 0.0464(3) Uani 1 1 d . . . . .
H1 H 0.813(4) 1.0922(17) -0.0918(11) 0.070 Uiso 1 1 d . U . . .
O2 O 0.11225(14) 1.08204(6) 0.04821(4) 0.0240(2) Uani 1 1 d . . . . .
O3 O 0.15830(13) 0.96696(5) 0.08444(3) 0.0208(2) Uani 1 1 d . . . . .
O4 O 0.83478(19) 0.94664(8) 0.30900(5) 0.0443(3) Uani 1 1 d . . . . .
H2 H 0.871(4) 0.9447(16) 0.3398(11) 0.066 Uiso 1 1 d . U . . .
O5 O 0.59989(18) 0.91085(9) 0.34861(4) 0.0454(3) Uani 1 1 d . . . . .
O6 O 0.60633(15) 0.77614(8) 0.17160(5) 0.0349(3) Uani 1 1 d . . . . .
H3 H 0.632(4) 0.7338(15) 0.1794(9) 0.052 Uiso 1 1 d . U . . .
O7 O 0.52994(17) 1.07179(8) -0.10179(4) 0.0383(3) Uani 1 1 d . . . . .
O8 O 0.22787(18) 1.02759(6) 0.31902(4) 0.0351(3) Uani 1 1 d . . . . .
O9 O 0.3546(2) 1.12958(8) 0.29243(5) 0.0507(4) Uani 1 1 d . . . . .
O10 O 0.33358(18) 0.94079(8) -0.02644(4) 0.0416(3) Uani 1 1 d . . . . .
C1 C 0.6020(2) 1.09684(9) -0.06633(6) 0.0325(4) Uani 1 1 d . . . . .
C2 C 0.5193(2) 1.12812(9) -0.02317(6) 0.0310(3) Uani 1 1 d . . . . .
H4 H 0.5905 1.1381 0.0038 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3536(2) 1.14383(8) -0.01819(6) 0.0287(3) Uani 1 1 d . . . . .
C4 C 0.2955(2) 1.18018(9) 0.02837(6) 0.0306(3) Uani 1 1 d . . . . .
H8 H 0.1944 1.2112 0.0216 0.037 Uiso 1 1 calc R U . . .
H9 H 0.3871 1.2131 0.0404 0.037 Uiso 1 1 calc R U . . .
C5 C 0.25075(19) 1.12366(8) 0.06776(5) 0.0234(3) Uani 1 1 d . . . . .
H10 H 0.3499 1.0893 0.0713 0.028 Uiso 1 1 calc R U . . .
C6 C 0.04059(19) 1.02582(8) 0.07763(5) 0.0224(3) Uani 1 1 d . . . . .
C7 C 0.15675(19) 0.91729(8) 0.04320(5) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.16048(19) 0.83514(8) 0.06249(5) 0.0218(3) Uani 1 1 d . . . . .
C9 C 0.30714(18) 0.83237(8) 0.10064(5) 0.0203(3) Uani 1 1 d . . . . .
H52 H 0.2862 0.8761 0.1220 0.024 Uiso 1 1 calc R U . . .
C10 C 0.3130(2) 0.76464(8) 0.13601(5) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.4281(2) 0.78419(9) 0.18083(6) 0.0265(3) Uani 1 1 d . . . . .
H56 H 0.3978 0.7491 0.2074 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4050(2) 0.86339(8) 0.20055(5) 0.0251(3) Uani 1 1 d . . . . .
H57 H 0.4708 0.8981 0.1801 0.030 Uiso 1 1 calc R U . . .
H58 H 0.2833 0.8772 0.1981 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4616(2) 0.87213(8) 0.25235(5) 0.0262(3) Uani 1 1 d . . . . .
C14 C 0.6065(2) 0.90769(9) 0.26219(6) 0.0305(3) Uani 1 1 d . . . . .
H62 H 0.6701 0.9259 0.2355 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6764(2) 0.92119(10) 0.31071(6) 0.0338(4) Uani 1 1 d . . . . .
C16 C -0.0005(2) 0.93982(9) 0.01339(6) 0.0287(3) Uani 1 1 d . . . . .
H35 H 0.0337 0.9654 -0.0167 0.034 Uiso 1 1 calc R U . . .
H36 H -0.0699 0.8959 0.0049 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0993(2) 0.99202(9) 0.04661(6) 0.0285(3) Uani 1 1 d . . . . .
H33 H -0.1600 1.0305 0.0279 0.034 Uiso 1 1 calc R U . . .
H34 H -0.1825 0.9645 0.0666 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2179(2) 1.12905(11) -0.05486(6) 0.0373(4) Uani 1 1 d . . . . .
H7 H 0.2703 1.1220 -0.0866 0.056 Uiso 1 1 calc R U . . .
H6 H 0.1394 1.1712 -0.0561 0.056 Uiso 1 1 calc R U . . .
H5 H 0.1551 1.0842 -0.0459 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2130(2) 1.15740(8) 0.11839(5) 0.0238(3) Uani 1 1 d . . . . .
C20 C 0.15901(19) 1.09001(8) 0.14995(5) 0.0223(3) Uani 1 1 d . . . . .
H29 H 0.2500 1.0519 0.1456 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1500(2) 1.10560(9) 0.20486(5) 0.0282(3) Uani 1 1 d . . . . .
H16 H 0.2054 1.1537 0.2117 0.034 Uiso 1 1 calc R U . . .
H17 H 0.0291 1.1096 0.2147 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2359(3) 1.04553(10) 0.23498(6) 0.0430(5) Uani 1 1 d . . . . .
H15 H 0.1588 1.0023 0.2376 0.052 Uiso 1 1 calc R U . . .
H14 H 0.3412 1.0291 0.2185 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2798(2) 1.07272(9) 0.28489(6) 0.0313(3) Uani 1 1 d . . . . .
C24 C 0.2680(3) 1.04887(11) 0.36821(6) 0.0397(4) Uani 1 1 d . . . . .
H11 H 0.3904 1.0428 0.3738 0.060 Uiso 1 1 calc R U . . .
H12 H 0.2044 1.0174 0.3907 0.060 Uiso 1 1 calc R U . . .
H13 H 0.2363 1.1008 0.3733 0.060 Uiso 1 1 calc R U . . .
C25 C -0.00650(19) 1.05577(8) 0.12840(5) 0.0240(3) Uani 1 1 d . . . . .
C26 C -0.0734(2) 0.99268(9) 0.16035(6) 0.0309(3) Uani 1 1 d . . . . .
H19 H -0.1075 1.0126 0.1918 0.046 Uiso 1 1 calc R U . . .
H20 H 0.0165 0.9557 0.1649 0.046 Uiso 1 1 calc R U . . .
H18 H -0.1719 0.9695 0.1448 0.046 Uiso 1 1 calc R U . . .
C27 C -0.1474(2) 1.11505(10) 0.12450(7) 0.0326(4) Uani 1 1 d . . . . .
H28 H -0.2469 1.0928 0.1080 0.039 Uiso 1 1 calc R U . . .
H27 H -0.1838 1.1288 0.1575 0.039 Uiso 1 1 calc R U . . .
C28 C -0.0976(2) 1.18585(10) 0.09747(7) 0.0357(4) Uani 1 1 d . . . . .
H26 H -0.1884 1.2233 0.1018 0.043 Uiso 1 1 calc R U . . .
H25 H -0.0885 1.1749 0.0625 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0724(2) 1.21791(9) 0.11543(6) 0.0303(3) Uani 1 1 d . . . . .
H24 H 0.1107 1.2545 0.0906 0.036 Uiso 1 1 calc R U . . .
C30 C 0.0435(3) 1.26161(10) 0.16246(7) 0.0398(4) Uani 1 1 d . . . . .
H21 H -0.0251 1.3057 0.1556 0.060 Uiso 1 1 calc R U . . .
H22 H 0.1537 1.2767 0.1759 0.060 Uiso 1 1 calc R U . . .
H23 H -0.0163 1.2303 0.1858 0.060 Uiso 1 1 calc R U . . .
C31 C 0.3820(2) 1.19047(9) 0.13624(6) 0.0322(3) Uani 1 1 d . . . . .
H30 H 0.3724 1.2026 0.1706 0.048 Uiso 1 1 calc R U . . .
H31 H 0.4076 1.2355 0.1179 0.048 Uiso 1 1 calc R U . . .
H32 H 0.4737 1.1544 0.1316 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3251(2) 0.92942(9) 0.01649(5) 0.0257(3) Uani 1 1 d . . . . .
C33 C 0.48042(19) 0.92161(9) 0.04802(5) 0.0267(3) Uani 1 1 d . . . . .
H39 H 0.4849 0.9636 0.0710 0.032 Uiso 1 1 calc R U . . .
H40 H 0.5838 0.9237 0.0276 0.032 Uiso 1 1 calc R U . . .
C34 C 0.47977(19) 0.84838(9) 0.07654(6) 0.0249(3) Uani 1 1 d . . . . .
H38 H 0.5081 0.8072 0.0544 0.030 Uiso 1 1 calc R U . . .
H37 H 0.5692 0.8505 0.1017 0.030 Uiso 1 1 calc R U . . .
C35 C 0.1868(2) 0.78362(9) 0.01876(6) 0.0298(3) Uani 1 1 d . . . . .
H43 H 0.1697 0.7321 0.0287 0.045 Uiso 1 1 calc R U . . .
H41 H 0.3028 0.7897 0.0063 0.045 Uiso 1 1 calc R U . . .
H42 H 0.1047 0.7963 -0.0066 0.045 Uiso 1 1 calc R U . . .
C36 C -0.0099(2) 0.81701(9) 0.08665(6) 0.0261(3) Uani 1 1 d . . . . .
H50 H -0.0421 0.8582 0.1084 0.031 Uiso 1 1 calc R U . . .
H51 H -0.0990 0.8126 0.0615 0.031 Uiso 1 1 calc R U . . .
C37 C -0.0029(2) 0.74537(9) 0.11563(6) 0.0308(3) Uani 1 1 d . . . . .
H48 H 0.0248 0.7037 0.0937 0.037 Uiso 1 1 calc R U . . .
H49 H -0.1161 0.7356 0.1300 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1302(2) 0.74922(9) 0.15578(6) 0.0305(3) Uani 1 1 d . . . . .
H44 H 0.0990 0.7921 0.1768 0.037 Uiso 1 1 calc R U . . .
C39 C 0.1136(3) 0.67885(12) 0.18693(8) 0.0498(5) Uani 1 1 d . . . . .
H47 H 0.0030 0.6789 0.2033 0.075 Uiso 1 1 calc R U . . .
H46 H 0.2050 0.6779 0.2110 0.075 Uiso 1 1 calc R U . . .
H45 H 0.1223 0.6350 0.1662 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3862(3) 0.69425(9) 0.11256(6) 0.0347(4) Uani 1 1 d . . . . .
H55 H 0.4010 0.6559 0.1373 0.052 Uiso 1 1 calc R U . . .
H53 H 0.4966 0.7056 0.0978 0.052 Uiso 1 1 calc R U . . .
H54 H 0.3075 0.6764 0.0877 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3413(2) 0.84074(10) 0.28912(6) 0.0353(4) Uani 1 1 d . . . . .
H61 H 0.4037 0.8297 0.3189 0.053 Uiso 1 1 calc R U . . .
H60 H 0.2903 0.7951 0.2765 0.053 Uiso 1 1 calc R U . . .
H59 H 0.2513 0.8768 0.2959 0.053 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 1.331(2) . ?
O1 H1 0.88(3) . ?
O2 C6 1.4183(17) . ?
O2 C5 1.4285(18) . ?
O3 C6 1.4213(18) . ?
O3 C7 1.4524(16) . ?
O4 C15 1.327(2) . ?
O4 H2 0.90(3) . ?
O5 C15 1.224(2) . ?
O6 C11 1.430(2) . ?
O6 H3 0.82(3) . ?
O7 C1 1.220(2) . ?
O8 C23 1.313(2) . ?
O8 C24 1.4499(19) . ?
O9 C23 1.202(2) . ?
O10 C32 1.2084(19) . ?
C1 C2 1.473(2) . ?
C2 C3 1.339(3) . ?
C2 H4 0.9500 . ?
C3 C18 1.496(3) . ?
C3 C4 1.517(2) . ?
C4 C5 1.535(2) . ?
C4 H8 0.9900 . ?
C4 H9 0.9900 . ?
C5 C19 1.557(2) . ?
C5 H10 1.0000 . ?
C6 C17 1.522(2) . ?
C6 C25 1.551(2) . ?
C7 C32 1.531(2) . ?
C7 C16 1.540(2) . ?
C7 C8 1.577(2) . ?
C8 C36 1.531(2) . ?
C8 C35 1.541(2) . ?
C8 C9 1.5636(19) . ?
C9 C34 1.538(2) . ?
C9 C10 1.568(2) . ?
C9 H52 1.0000 . ?
C10 C40 1.539(2) . ?
C10 C38 1.561(2) . ?
C10 C11 1.575(2) . ?
C11 C12 1.542(2) . ?
C11 H56 1.0000 . ?
C12 C13 1.510(2) . ?
C12 H57 0.9900 . ?
C12 H58 0.9900 . ?
C13 C14 1.334(2) . ?
C13 C41 1.500(2) . ?
C14 C15 1.472(2) . ?
C14 H62 0.9500 . ?
C16 C17 1.529(2) . ?
C16 H35 0.9900 . ?
C16 H36 0.9900 . ?
C17 H33 0.9900 . ?
C17 H34 0.9900 . ?
C18 H7 0.9800 . ?
C18 H6 0.9800 . ?
C18 H5 0.9800 . ?
C19 C31 1.537(2) . ?
C19 C29 1.555(2) . ?
C19 C20 1.557(2) . ?
C20 C21 1.548(2) . ?
C20 C25 1.558(2) . ?
C20 H29 1.0000 . ?
C21 C22 1.526(2) . ?
C21 H16 0.9900 . ?
C21 H17 0.9900 . ?
C22 C23 1.507(2) . ?
C22 H15 0.9900 . ?
C22 H14 0.9900 . ?
C24 H11 0.9800 . ?
C24 H12 0.9800 . ?
C24 H13 0.9800 . ?
C25 C26 1.535(2) . ?
C25 C27 1.544(2) . ?
C26 H19 0.9800 . ?
C26 H20 0.9800 . ?
C26 H18 0.9800 . ?
C27 C28 1.533(2) . ?
C27 H28 0.9900 . ?
C27 H27 0.9900 . ?
C28 C29 1.538(3) . ?
C28 H26 0.9900 . ?
C28 H25 0.9900 . ?
C29 C30 1.540(2) . ?
C29 H24 1.0000 . ?
C30 H21 0.9800 . ?
C30 H22 0.9800 . ?
C30 H23 0.9800 . ?
C31 H30 0.9800 . ?
C31 H31 0.9800 . ?
C31 H32 0.9800 . ?
C32 C33 1.506(2) . ?
C33 C34 1.541(2) . ?
C33 H39 0.9900 . ?
C33 H40 0.9900 . ?
C34 H38 0.9900 . ?
C34 H37 0.9900 . ?
C35 H43 0.9800 . ?
C35 H41 0.9800 . ?
C35 H42 0.9800 . ?
C36 C37 1.524(2) . ?
C36 H50 0.9900 . ?
C36 H51 0.9900 . ?
C37 C38 1.527(2) . ?
C37 H48 0.9900 . ?
C37 H49 0.9900 . ?
C38 C39 1.542(2) . ?
C38 H44 1.0000 . ?
C39 H47 0.9800 . ?
C39 H46 0.9800 . ?
C39 H45 0.9800 . ?
C40 H55 0.9800 . ?
C40 H53 0.9800 . ?
C40 H54 0.9800 . ?
C41 H61 0.9800 . ?
C41 H60 0.9800 . ?
C41 H59 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 107(2) . . ?
C6 O2 C5 117.47(11) . . ?
C6 O3 C7 110.63(10) . . ?
C15 O4 H2 104.4(19) . . ?
C11 O6 H3 106.9(19) . . ?
C23 O8 C24 116.36(13) . . ?
O7 C1 O1 122.70(16) . . ?
O7 C1 C2 126.23(17) . . ?
O1 C1 C2 111.03(16) . . ?
C3 C2 C1 126.39(17) . . ?
C3 C2 H4 116.8 . . ?
C1 C2 H4 116.8 . . ?
C2 C3 C18 125.77(16) . . ?
C2 C3 C4 118.12(16) . . ?
C18 C3 C4 116.11(15) . . ?
C3 C4 C5 112.63(13) . . ?
C3 C4 H8 109.1 . . ?
C5 C4 H8 109.1 . . ?
C3 C4 H9 109.1 . . ?
C5 C4 H9 109.1 . . ?
H8 C4 H9 107.8 . . ?
O2 C5 C4 104.78(12) . . ?
O2 C5 C19 113.70(12) . . ?
C4 C5 C19 115.03(12) . . ?
O2 C5 H10 107.7 . . ?
C4 C5 H10 107.7 . . ?
C19 C5 H10 107.7 . . ?
O2 C6 O3 110.72(11) . . ?
O2 C6 C17 104.44(12) . . ?
O3 C6 C17 104.12(12) . . ?
O2 C6 C25 111.43(12) . . ?
O3 C6 C25 107.20(11) . . ?
C17 C6 C25 118.65(13) . . ?
O3 C7 C32 106.52(11) . . ?
O3 C7 C16 105.37(12) . . ?
C32 C7 C16 113.32(12) . . ?
O3 C7 C8 108.34(11) . . ?
C32 C7 C8 106.39(12) . . ?
C16 C7 C8 116.42(12) . . ?
C36 C8 C35 109.36(12) . . ?
C36 C8 C9 109.96(12) . . ?
C35 C8 C9 114.37(12) . . ?
C36 C8 C7 109.45(12) . . ?
C35 C8 C7 107.73(12) . . ?
C9 C8 C7 105.82(11) . . ?
C34 C9 C8 110.47(11) . . ?
C34 C9 C10 113.07(12) . . ?
C8 C9 C10 117.96(12) . . ?
C34 C9 H52 104.6 . . ?
C8 C9 H52 104.6 . . ?
C10 C9 H52 104.6 . . ?
C40 C10 C38 110.10(14) . . ?
C40 C10 C9 113.09(12) . . ?
C38 C10 C9 109.34(12) . . ?
C40 C10 C11 107.67(13) . . ?
C38 C10 C11 106.93(12) . . ?
C9 C10 C11 109.52(12) . . ?
O6 C11 C12 105.84(13) . . ?
O6 C11 C10 113.44(13) . . ?
C12 C11 C10 114.79(12) . . ?
O6 C11 H56 107.5 . . ?
C12 C11 H56 107.5 . . ?
C10 C11 H56 107.5 . . ?
C13 C12 C11 113.50(13) . . ?
C13 C12 H57 108.9 . . ?
C11 C12 H57 108.9 . . ?
C13 C12 H58 108.9 . . ?
C11 C12 H58 108.9 . . ?
H57 C12 H58 107.7 . . ?
C14 C13 C41 125.46(15) . . ?
C14 C13 C12 119.69(14) . . ?
C41 C13 C12 114.82(14) . . ?
C13 C14 C15 125.75(16) . . ?
C13 C14 H62 117.1 . . ?
C15 C14 H62 117.1 . . ?
O5 C15 O4 122.93(16) . . ?
O5 C15 C14 125.08(17) . . ?
O4 C15 C14 112.00(15) . . ?
C17 C16 C7 104.30(12) . . ?
C17 C16 H35 110.9 . . ?
C7 C16 H35 110.9 . . ?
C17 C16 H36 110.9 . . ?
C7 C16 H36 110.9 . . ?
H35 C16 H36 108.9 . . ?
C6 C17 C16 102.78(12) . . ?
C6 C17 H33 111.2 . . ?
C16 C17 H33 111.2 . . ?
C6 C17 H34 111.2 . . ?
C16 C17 H34 111.2 . . ?
H33 C17 H34 109.1 . . ?
C3 C18 H7 109.5 . . ?
C3 C18 H6 109.5 . . ?
H7 C18 H6 109.5 . . ?
C3 C18 H5 109.5 . . ?
H7 C18 H5 109.5 . . ?
H6 C18 H5 109.5 . . ?
C31 C19 C29 110.89(13) . . ?
C31 C19 C20 110.99(13) . . ?
C29 C19 C20 112.69(12) . . ?
C31 C19 C5 106.09(12) . . ?
C29 C19 C5 111.27(13) . . ?
C20 C19 C5 104.55(11) . . ?
C21 C20 C19 114.93(12) . . ?
C21 C20 C25 114.23(13) . . ?
C19 C20 C25 108.80(12) . . ?
C21 C20 H29 106.0 . . ?
C19 C20 H29 106.0 . . ?
C25 C20 H29 106.0 . . ?
C22 C21 C20 112.79(13) . . ?
C22 C21 H16 109.0 . . ?
C20 C21 H16 109.0 . . ?
C22 C21 H17 109.0 . . ?
C20 C21 H17 109.0 . . ?
H16 C21 H17 107.8 . . ?
C23 C22 C21 111.76(14) . . ?
C23 C22 H15 109.3 . . ?
C21 C22 H15 109.3 . . ?
C23 C22 H14 109.3 . . ?
C21 C22 H14 109.3 . . ?
H15 C22 H14 107.9 . . ?
O9 C23 O8 123.89(15) . . ?
O9 C23 C22 123.36(16) . . ?
O8 C23 C22 112.76(15) . . ?
O8 C24 H11 109.5 . . ?
O8 C24 H12 109.5 . . ?
H11 C24 H12 109.5 . . ?
O8 C24 H13 109.5 . . ?
H11 C24 H13 109.5 . . ?
H12 C24 H13 109.5 . . ?
C26 C25 C27 108.04(13) . . ?
C26 C25 C6 110.18(12) . . ?
C27 C25 C6 110.45(13) . . ?
C26 C25 C20 111.06(13) . . ?
C27 C25 C20 110.45(13) . . ?
C6 C25 C20 106.67(12) . . ?
C25 C26 H19 109.5 . . ?
C25 C26 H20 109.5 . . ?
H19 C26 H20 109.5 . . ?
C25 C26 H18 109.5 . . ?
H19 C26 H18 109.5 . . ?
H20 C26 H18 109.5 . . ?
C28 C27 C25 115.47(13) . . ?
C28 C27 H28 108.4 . . ?
C25 C27 H28 108.4 . . ?
C28 C27 H27 108.4 . . ?
C25 C27 H27 108.4 . . ?
H28 C27 H27 107.5 . . ?
C27 C28 C29 112.18(14) . . ?
C27 C28 H26 109.2 . . ?
C29 C28 H26 109.2 . . ?
C27 C28 H25 109.2 . . ?
C29 C28 H25 109.2 . . ?
H26 C28 H25 107.9 . . ?
C28 C29 C30 109.80(15) . . ?
C28 C29 C19 111.62(13) . . ?
C30 C29 C19 114.85(14) . . ?
C28 C29 H24 106.7 . . ?
C30 C29 H24 106.7 . . ?
C19 C29 H24 106.7 . . ?
C29 C30 H21 109.5 . . ?
C29 C30 H22 109.5 . . ?
H21 C30 H22 109.5 . . ?
C29 C30 H23 109.5 . . ?
H21 C30 H23 109.5 . . ?
H22 C30 H23 109.5 . . ?
C19 C31 H30 109.5 . . ?
C19 C31 H31 109.5 . . ?
H30 C31 H31 109.5 . . ?
C19 C31 H32 109.5 . . ?
H30 C31 H32 109.5 . . ?
H31 C31 H32 109.5 . . ?
O10 C32 C33 122.79(15) . . ?
O10 C32 C7 123.17(14) . . ?
C33 C32 C7 113.95(12) . . ?
C32 C33 C34 112.01(13) . . ?
C32 C33 H39 109.2 . . ?
C34 C33 H39 109.2 . . ?
C32 C33 H40 109.2 . . ?
C34 C33 H40 109.2 . . ?
H39 C33 H40 107.9 . . ?
C9 C34 C33 112.75(12) . . ?
C9 C34 H38 109.0 . . ?
C33 C34 H38 109.0 . . ?
C9 C34 H37 109.0 . . ?
C33 C34 H37 109.0 . . ?
H38 C34 H37 107.8 . . ?
C8 C35 H43 109.5 . . ?
C8 C35 H41 109.5 . . ?
H43 C35 H41 109.5 . . ?
C8 C35 H42 109.5 . . ?
H43 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C37 C36 C8 112.36(13) . . ?
C37 C36 H50 109.1 . . ?
C8 C36 H50 109.1 . . ?
C37 C36 H51 109.1 . . ?
C8 C36 H51 109.1 . . ?
H50 C36 H51 107.9 . . ?
C36 C37 C38 111.68(13) . . ?
C36 C37 H48 109.3 . . ?
C38 C37 H48 109.3 . . ?
C36 C37 H49 109.3 . . ?
C38 C37 H49 109.3 . . ?
H48 C37 H49 107.9 . . ?
C37 C38 C39 108.17(14) . . ?
C37 C38 C10 112.46(13) . . ?
C39 C38 C10 114.90(16) . . ?
C37 C38 H44 107.0 . . ?
C39 C38 H44 107.0 . . ?
C10 C38 H44 107.0 . . ?
C38 C39 H47 109.5 . . ?
C38 C39 H46 109.5 . . ?
H47 C39 H46 109.5 . . ?
C38 C39 H45 109.5 . . ?
H47 C39 H45 109.5 . . ?
H46 C39 H45 109.5 . . ?
C10 C40 H55 109.5 . . ?
C10 C40 H53 109.5 . . ?
H55 C40 H53 109.5 . . ?
C10 C40 H54 109.5 . . ?
H55 C40 H54 109.5 . . ?
H53 C40 H54 109.5 . . ?
C13 C41 H61 109.5 . . ?
C13 C41 H60 109.5 . . ?
H61 C41 H60 109.5 . . ?
C13 C41 H59 109.5 . . ?
H61 C41 H59 109.5 . . ?
H60 C41 H59 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
O7 C1 C2 C3 -9.9(3) . . . . ?
O1 C1 C2 C3 167.58(17) . . . . ?
C1 C2 C3 C18 3.3(3) . . . . ?
C1 C2 C3 C4 -176.41(15) . . . . ?
C2 C3 C4 C5 -88.13(19) . . . . ?
C18 C3 C4 C5 92.16(18) . . . . ?
C6 O2 C5 C4 -178.63(12) . . . . ?
C6 O2 C5 C19 -52.21(17) . . . . ?
C3 C4 C5 O2 -61.98(17) . . . . ?
C3 C4 C5 C19 172.42(14) . . . . ?
C5 O2 C6 O3 -67.70(15) . . . . ?
C5 O2 C6 C17 -179.22(12) . . . . ?
C5 O2 C6 C25 51.52(16) . . . . ?
C7 O3 C6 O2 -81.42(13) . . . . ?
C7 O3 C6 C17 30.31(14) . . . . ?
C7 O3 C6 C25 156.85(11) . . . . ?
C6 O3 C7 C32 108.89(13) . . . . ?
C6 O3 C7 C16 -11.76(15) . . . . ?
C6 O3 C7 C8 -137.01(12) . . . . ?
O3 C7 C8 C36 69.81(14) . . . . ?
C32 C7 C8 C36 -176.01(11) . . . . ?
C16 C7 C8 C36 -48.64(16) . . . . ?
O3 C7 C8 C35 -171.38(12) . . . . ?
C32 C7 C8 C35 -57.19(14) . . . . ?
C16 C7 C8 C35 70.17(16) . . . . ?
O3 C7 C8 C9 -48.64(14) . . . . ?
C32 C7 C8 C9 65.54(13) . . . . ?
C16 C7 C8 C9 -167.09(12) . . . . ?
C36 C8 C9 C34 178.44(12) . . . . ?
C35 C8 C9 C34 54.96(16) . . . . ?
C7 C8 C9 C34 -63.45(14) . . . . ?
C36 C8 C9 C10 46.25(17) . . . . ?
C35 C8 C9 C10 -77.24(16) . . . . ?
C7 C8 C9 C10 164.35(12) . . . . ?
C34 C9 C10 C40 -52.93(17) . . . . ?
C8 C9 C10 C40 78.09(17) . . . . ?
C34 C9 C10 C38 -175.98(12) . . . . ?
C8 C9 C10 C38 -44.96(17) . . . . ?
C34 C9 C10 C11 67.15(15) . . . . ?
C8 C9 C10 C11 -161.83(12) . . . . ?
C40 C10 C11 O6 42.42(18) . . . . ?
C38 C10 C11 O6 160.71(13) . . . . ?
C9 C10 C11 O6 -80.92(16) . . . . ?
C40 C10 C11 C12 164.29(13) . . . . ?
C38 C10 C11 C12 -77.42(16) . . . . ?
C9 C10 C11 C12 40.95(17) . . . . ?
O6 C11 C12 C13 -75.80(16) . . . . ?
C10 C11 C12 C13 158.29(13) . . . . ?
C11 C12 C13 C14 106.10(18) . . . . ?
C11 C12 C13 C41 -75.85(18) . . . . ?
C41 C13 C14 C15 1.4(3) . . . . ?
C12 C13 C14 C15 179.22(16) . . . . ?
C13 C14 C15 O5 -10.8(3) . . . . ?
C13 C14 C15 O4 169.41(17) . . . . ?
O3 C7 C16 C17 -11.52(15) . . . . ?
C32 C7 C16 C17 -127.59(13) . . . . ?
C8 C7 C16 C17 108.54(14) . . . . ?
O2 C6 C17 C16 80.22(14) . . . . ?
O3 C6 C17 C16 -35.98(14) . . . . ?
C25 C6 C17 C16 -154.98(13) . . . . ?
C7 C16 C17 C6 28.60(15) . . . . ?
O2 C5 C19 C31 172.51(12) . . . . ?
C4 C5 C19 C31 -66.66(17) . . . . ?
O2 C5 C19 C29 -66.80(16) . . . . ?
C4 C5 C19 C29 54.04(18) . . . . ?
O2 C5 C19 C20 55.12(15) . . . . ?
C4 C5 C19 C20 175.96(13) . . . . ?
C31 C19 C20 C21 53.96(17) . . . . ?
C29 C19 C20 C21 -71.09(17) . . . . ?
C5 C19 C20 C21 167.93(13) . . . . ?
C31 C19 C20 C25 -176.53(12) . . . . ?
C29 C19 C20 C25 58.42(16) . . . . ?
C5 C19 C20 C25 -62.56(14) . . . . ?
C19 C20 C21 C22 -133.85(16) . . . . ?
C25 C20 C21 C22 99.37(18) . . . . ?
C20 C21 C22 C23 160.33(16) . . . . ?
C24 O8 C23 O9 -1.0(3) . . . . ?
C24 O8 C23 C22 178.80(17) . . . . ?
C21 C22 C23 O9 -49.8(3) . . . . ?
C21 C22 C23 O8 130.33(18) . . . . ?
O2 C6 C25 C26 -176.54(12) . . . . ?
O3 C6 C25 C26 -55.25(16) . . . . ?
C17 C6 C25 C26 62.14(17) . . . . ?
O2 C6 C25 C27 64.16(16) . . . . ?
O3 C6 C25 C27 -174.55(12) . . . . ?
C17 C6 C25 C27 -57.15(17) . . . . ?
O2 C6 C25 C20 -55.90(15) . . . . ?
O3 C6 C25 C20 65.39(14) . . . . ?
C17 C6 C25 C20 -177.21(13) . . . . ?
C21 C20 C25 C26 -45.72(17) . . . . ?
C19 C20 C25 C26 -175.62(12) . . . . ?
C21 C20 C25 C27 74.13(16) . . . . ?
C19 C20 C25 C27 -55.77(15) . . . . ?
C21 C20 C25 C6 -165.80(12) . . . . ?
C19 C20 C25 C6 64.30(14) . . . . ?
C26 C25 C27 C28 174.82(15) . . . . ?
C6 C25 C27 C28 -64.60(19) . . . . ?
C20 C25 C27 C28 53.16(19) . . . . ?
C25 C27 C28 C29 -49.2(2) . . . . ?
C27 C28 C29 C30 -80.03(17) . . . . ?
C27 C28 C29 C19 48.52(19) . . . . ?
C31 C19 C29 C28 179.82(13) . . . . ?
C20 C19 C29 C28 -55.07(17) . . . . ?
C5 C19 C29 C28 61.99(17) . . . . ?
C31 C19 C29 C30 -54.37(19) . . . . ?
C20 C19 C29 C30 70.74(18) . . . . ?
C5 C19 C29 C30 -172.20(14) . . . . ?
O3 C7 C32 O10 -129.71(16) . . . . ?
C16 C7 C32 O10 -14.3(2) . . . . ?
C8 C7 C32 O10 114.87(17) . . . . ?
O3 C7 C32 C33 53.59(16) . . . . ?
C16 C7 C32 C33 168.99(13) . . . . ?
C8 C7 C32 C33 -61.83(15) . . . . ?
O10 C32 C33 C34 -125.05(17) . . . . ?
C7 C32 C33 C34 51.66(17) . . . . ?
C8 C9 C34 C33 54.08(16) . . . . ?
C10 C9 C34 C33 -171.25(12) . . . . ?
C32 C33 C34 C9 -46.43(17) . . . . ?
C35 C8 C36 C37 74.72(16) . . . . ?
C9 C8 C36 C37 -51.64(16) . . . . ?
C7 C8 C36 C37 -167.48(12) . . . . ?
C8 C36 C37 C38 59.98(17) . . . . ?
C36 C37 C38 C39 173.18(16) . . . . ?
C36 C37 C38 C10 -58.85(18) . . . . ?
C40 C10 C38 C37 -75.27(16) . . . . ?
C9 C10 C38 C37 49.54(17) . . . . ?
C11 C10 C38 C37 168.04(13) . . . . ?
C40 C10 C38 C39 49.06(19) . . . . ?
C9 C10 C38 C39 173.87(14) . . . . ?
C11 C10 C38 C39 -67.64(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H12 O10 0.98 2.43 3.030(2) 118.8 4_575
C24 H12 O7 0.98 2.45 3.304(2) 144.7 4_575
O6 H3 O9 0.82(3) 2.04(3) 2.845(2) 167(3) 3_645
O4 H2 O7 0.90(3) 1.82(3) 2.7095(17) 170(3) 4_675
O1 H1 O5 0.88(3) 1.79(3) 2.6578(18) 171(3) 4_674
C24 H12 O10 0.98 2.43 3.030(2) 118.8 4_575
C24 H12 O7 0.98 2.45 3.304(2) 144.7 4_575
O6 H3 O9 0.82(3) 2.04(3) 2.845(2) 167(3) 3_645
O4 H2 O7 0.90(3) 1.82(3) 2.7095(17) 170(3) 4_675
O1 H1 O5 0.88(3) 1.79(3) 2.6578(18) 171(3) 4_674
C24 H12 O10 0.98 2.43 3.030(2) 118.8 4_575
C24 H12 O7 0.98 2.45 3.304(2) 144.7 4_575
O6 H3 O9 0.82(3) 2.04(3) 2.845(2) 167(3) 3_645
O4 H2 O7 0.90(3) 1.82(3) 2.7095(17) 170(3) 4_675
O1 H1 O5 0.88(3) 1.79(3) 2.6578(18) 171(3) 4_674
O1 H1 O5 0.88(3) 1.79(3) 2.6578(18) 171(3) 4_674
O4 H2 O7 0.90(3) 1.82(3) 2.7095(17) 170(3) 4_675
O6 H3 O9 0.82(3) 2.04(3) 2.845(2) 167(3) 3_645
C24 H12 O7 0.98 2.45 3.304(2) 144.7 4_575
C24 H12 O10 0.98 2.43 3.030(2) 118.8 4_575
O1 H1 O5 0.88(3) 1.79(3) 2.6578(18) 171(3) 4_674
O4 H2 O7 0.90(3) 1.82(3) 2.7095(17) 170(3) 4_675
O6 H3 O9 0.82(3) 2.04(3) 2.845(2) 167(3) 3_645
C24 H12 O7 0.98 2.45 3.304(2) 144.7 4_575
C24 H12 O10 0.98 2.43 3.030(2) 118.8 4_575

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.031

