# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hcyn714
_database_code_depnum_ccdc_archive 'CCDC 2043474'
loop_
_audit_author_name
_audit_author_address
'Xin Fang'
;State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botan
China
;
_audit_update_record             
;
2020-11-10 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H32 O7'
_chemical_formula_sum            'C27 H32 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         468.52
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1764(2)
_cell_length_b                   22.3986(6)
_cell_length_c                   16.9215(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.5630(10)
_cell_angle_gamma                90
_cell_volume                     2333.55(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9701
_cell_measurement_theta_min      3.2799
_cell_measurement_theta_max      72.2683
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000

_exptl_absorpt_coefficient_mu    0.784
_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            40562
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         72.27
_diffrn_reflns_theta_full        72.27
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             9202
_reflns_number_gt                9116
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0711
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.030
_refine_ls_number_reflns         9202
_refine_ls_number_parameters     643
_refine_ls_number_restraints     67
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+0.6183P] 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         0.274
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4336 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)

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    ?
_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
C C20 0.2865(4) 0.38895(10) 0.44568(13) 0.0157(5) Uani d U P D 0.873(6) A 1
H H20A 0.404617 0.396589 0.483779 0.019 Uiso calc U P R 0.873(6) A 1
C C21 0.0893(4) 0.39750(10) 0.46845(13) 0.0157(6) Uani d U P D 0.873(6) A 1
H H21A -0.031847 0.389732 0.43171 0.019 Uiso calc U P R 0.873(6) A 1
C C20A 0.148(3) 0.3854(6) 0.4243(9) 0.013(3) Uiso d U P D 0.127(6) A 2
H H20B -0.002332 0.383874 0.40674 0.016 Uiso calc U P R 0.127(6) A 2
C C21A 0.215(3) 0.4013(7) 0.4966(9) 0.014(3) Uiso d U P D 0.127(6) A 2
H H21B 0.365303 0.401273 0.513659 0.017 Uiso calc U P R 0.127(6) A 2
C C47 0.8278(4) 0.59238(13) 1.00112(17) 0.0157(8) Uani d U P D 0.697(7) B 1
H H47A 0.677603 0.590159 1.009222 0.019 Uiso calc U P R 0.697(7) B 1
C C48 0.8840(5) 0.61344(13) 0.93286(17) 0.0155(8) Uani d U P D 0.697(7) B 1
H H48A 1.034182 0.618031 0.925949 0.019 Uiso calc U P R 0.697(7) B 1
C C47A 0.9575(12) 0.6022(3) 0.9892(4) 0.0151(17) Uiso d U P D 0.303(7) B 2
H H47B 1.072777 0.623774 0.968543 0.018 Uiso calc U P R 0.303(7) B 2
C C48A 0.7654(11) 0.5992(3) 0.9487(4) 0.0119(16) Uiso d U P D 0.303(7) B 2
H H48B 0.651358 0.577767 0.970303 0.014 Uiso calc U P R 0.303(7) B 2
O O1 0.4769(2) 0.50503(6) 0.40144(8) 0.0157(3) Uani d . . . 1.0 . .
O O2 0.3236(2) 0.67023(6) 0.49740(8) 0.0152(3) Uani d . . . 1.0 . .
O O3 0.6171(3) 0.40896(7) 0.28779(11) 0.0290(4) Uani d . . . 1.0 . .
O O4 0.2892(2) 0.47557(7) 0.63972(9) 0.0240(3) Uani d . . . 1.0 . .
O O5 0.0283(2) 0.51972(6) 0.45570(8) 0.0145(3) Uani d . . . 1.0 . .
O O6 0.4696(2) 0.51649(7) 0.26425(9) 0.0211(3) Uani d . . . 1.0 . .
H H63 0.586674 0.500433 0.253525 0.032 Uiso calc U . R 1.0 . .
O O7 0.6790(2) 0.68940(7) 0.48788(9) 0.0235(3) Uani d . . . 1.0 . .
O O8 0.6303(2) 0.33555(6) 0.96913(8) 0.0149(3) Uani d . . . 1.0 . .
O O9 0.6230(2) 0.50126(6) 0.87063(8) 0.0161(3) Uani d . . . 1.0 . .
O O10 0.6938(2) 0.48578(7) 0.73919(9) 0.0210(3) Uani d . . . 1.0 . .
H H64 0.568279 0.495663 0.721179 0.031 Uiso calc U . R 1.0 . .
O O11 0.8114(3) 0.50549(9) 1.15105(11) 0.0414(5) Uani d . . . 1.0 . .
O O12 1.0465(2) 0.46864(6) 0.97367(8) 0.0142(3) Uani d . . . 1.0 . .
O O13 0.3219(2) 0.29029(6) 1.00154(9) 0.0190(3) Uani d . . . 1.0 . .
O O14 0.6852(3) 0.60339(7) 0.72735(9) 0.0252(3) Uani d . . . 1.0 . .
C C1 0.1531(4) 0.34696(10) 0.30716(15) 0.0262(5) Uani d . . . 1.0 . .
H H20 0.080809 0.313049 0.330503 0.039 Uiso calc U . R 1.0 . .
H H21 0.208621 0.334663 0.256993 0.039 Uiso calc U . R 1.0 . .
H H1 0.048969 0.379647 0.29735 0.039 Uiso calc U . R 1.0 . .
C C2 0.3423(3) 0.36811(9) 0.36448(12) 0.0200(4) Uani d . . . 1.0 . .
C C3 0.4576(3) 0.41894(9) 0.32365(12) 0.0177(4) Uani d . . . 1.0 . .
C C4 0.3835(3) 0.48533(9) 0.32626(11) 0.0163(4) Uani d . . . 1.0 . .
C C5 0.3646(3) 0.55834(8) 0.42244(11) 0.0137(4) Uani d . . . 1.0 . .
H H27 0.427322 0.595103 0.399709 0.016 Uiso calc U . R 1.0 . .
C C6 0.3675(3) 0.56097(8) 0.51261(11) 0.0139(4) Uani d . . . 1.0 . .
H H28 0.487302 0.53494 0.536207 0.017 Uiso calc U . R 1.0 . .
C C7 0.3814(3) 0.62242(9) 0.55398(11) 0.0151(4) Uani d . . . 1.0 . .
H H29 0.530131 0.629063 0.580337 0.018 Uiso calc U . R 1.0 . .
C C8 0.4898(3) 0.70007(9) 0.46931(11) 0.0150(4) Uani d . . . 1.0 . .
C C9 0.4173(3) 0.74781(9) 0.41166(11) 0.0154(4) Uani d . . . 1.0 . .
C C10 0.5766(3) 0.78312(10) 0.38181(13) 0.0200(4) Uani d . . . 1.0 . .
H H30 0.724907 0.777003 0.399355 0.024 Uiso calc U . R 1.0 . .
C C11 0.5202(3) 0.82738(10) 0.32637(13) 0.0218(4) Uani d . . . 1.0 . .
H H31 0.629315 0.851813 0.306542 0.026 Uiso calc U . R 1.0 . .
C C12 0.3047(3) 0.83566(9) 0.30026(12) 0.0195(4) Uani d . . . 1.0 . .
H H2 0.265729 0.865539 0.261893 0.023 Uiso calc U . R 1.0 . .
C C13 0.1993(3) 0.75693(9) 0.38616(12) 0.0167(4) Uani d . . . 1.0 . .
H H4 0.089217 0.733513 0.407188 0.02 Uiso calc U . R 1.0 . .
C C14 0.1452(3) 0.80048(9) 0.32986(12) 0.0183(4) Uani d . . . 1.0 . .
H H3 -0.002644 0.806288 0.311389 0.022 Uiso calc U . R 1.0 . .
C C15 0.2127(3) 0.62001(9) 0.61577(11) 0.0179(4) Uani d . . . 1.0 . .
H H5 0.279842 0.598005 0.662959 0.021 Uiso calc U . R 1.0 . .
C C16 0.1389(4) 0.68055(10) 0.64442(14) 0.0267(5) Uani d . . . 1.0 . .
H H7 0.264177 0.702361 0.669085 0.04 Uiso calc U . R 1.0 . .
H H6 0.031405 0.674815 0.683346 0.04 Uiso calc U . R 1.0 . .
H H8 0.073503 0.703454 0.59929 0.04 Uiso calc U . R 1.0 . .
C C17 0.0296(3) 0.58084(9) 0.57749(12) 0.0166(4) Uani d . . . 1.0 . .
H H9 -0.071251 0.604871 0.541945 0.02 Uiso calc U . R 1.0 . .
H H10 -0.053345 0.562004 0.618543 0.02 Uiso calc U . R 1.0 . .
C C18 0.1442(3) 0.53287(9) 0.52988(11) 0.0142(4) Uani d . . . 1.0 . .
C C19 0.5026(4) 0.31546(10) 0.37760(15) 0.0281(5) Uani d . . . 1.0 . .
H H12 0.428786 0.28168 0.400614 0.042 Uiso calc U . R 1.0 . .
H H11 0.626261 0.327796 0.413801 0.042 Uiso calc U . R 1.0 . .
H H13 0.554533 0.303497 0.326697 0.042 Uiso calc U . R 1.0 . .
C C22 0.0476(3) 0.41944(9) 0.55173(12) 0.0165(4) Uani d . . . 1.0 . .
H H14 0.08969 0.386761 0.590184 0.02 Uiso calc U . R 1.0 A 1
C C23 -0.1965(3) 0.43043(10) 0.55367(13) 0.0224(4) Uani d . . . 1.0 . .
H H15 -0.225567 0.447916 0.604844 0.034 Uiso calc U . R 1.0 . .
H H16 -0.274492 0.392468 0.546498 0.034 Uiso calc U . R 1.0 . .
H H17 -0.245685 0.457926 0.510905 0.034 Uiso calc U . R 1.0 . .
C C24 0.1731(3) 0.47539(9) 0.57842(12) 0.0169(4) Uani d . . . 1.0 . .
C C25 0.1414(3) 0.50157(9) 0.32439(11) 0.0164(4) Uani d . . . 1.0 . .
H H22 0.089781 0.51871 0.272349 0.02 Uiso calc U . R 1.0 . .
H H23 0.05306 0.465899 0.334455 0.02 Uiso calc U . R 1.0 . .
C C26 0.1269(3) 0.54785(9) 0.39064(11) 0.0141(4) Uani d . . . 1.0 . .
C C27 -0.0050(3) 0.60265(9) 0.36392(12) 0.0176(4) Uani d . . . 1.0 . .
H H26 -0.152591 0.590442 0.345116 0.026 Uiso calc U . R 1.0 . .
H H24 0.063918 0.622538 0.320849 0.026 Uiso calc U . R 1.0 . .
H H25 -0.011412 0.630271 0.408597 0.026 Uiso calc U . R 1.0 . .
C C28 0.5857(3) 0.16345(9) 0.78405(12) 0.0198(4) Uani d . . . 1.0 . .
H H32 0.606356 0.135425 0.743195 0.024 Uiso calc U . R 1.0 . .
C C29 0.7535(3) 0.20112(9) 0.81077(12) 0.0188(4) Uani d . . . 1.0 . .
H H59 0.890149 0.198275 0.788912 0.023 Uiso calc U . R 1.0 . .
C C30 0.7233(3) 0.24303(9) 0.86936(12) 0.0173(4) Uani d . . . 1.0 . .
H H58 0.838539 0.268992 0.887275 0.021 Uiso calc U . R 1.0 . .
C C31 0.5236(3) 0.24687(8) 0.90173(11) 0.0145(4) Uani d . . . 1.0 . .
C C32 0.4786(3) 0.29198(8) 0.96316(11) 0.0139(4) Uani d . . . 1.0 . .
C C33 0.5963(3) 0.38349(9) 1.02503(11) 0.0147(4) Uani d . . . 1.0 . .
H H57 0.439717 0.386018 1.035862 0.018 Uiso calc U . R 1.0 . .
C C34 0.6736(3) 0.44292(8) 0.99096(11) 0.0134(4) Uani d . . . 1.0 . .
H H39 0.570533 0.475326 1.003662 0.016 Uiso calc U . R 1.0 . .
C C35 0.7095(3) 0.44571(8) 0.90298(11) 0.0128(4) Uani d . . . 1.0 . .
H H62 0.644132 0.410492 0.873623 0.015 Uiso calc U . R 1.0 . .
C C36 0.7513(3) 0.51803(9) 0.80815(11) 0.0151(4) Uani d . . . 1.0 . .
C C37 0.7194(3) 0.58605(9) 0.79449(12) 0.0162(4) Uani d . . . 1.0 . .
C C38 0.7207(3) 0.63075(9) 0.86461(12) 0.0192(4) Uani d . . . 1.0 . .
C C39 0.4822(4) 0.63953(12) 0.87953(16) 0.0322(5) Uani d . . . 1.0 . .
H H38 0.419353 0.601169 0.893638 0.048 Uiso calc U . R 1.0 . .
H H37 0.402907 0.655117 0.831444 0.048 Uiso calc U . R 1.0 . .
H H33 0.471185 0.667922 0.923092 0.048 Uiso calc U . R 1.0 . .
C C40 0.8100(4) 0.69058(11) 0.83699(19) 0.0387(6) Uani d . . . 1.0 . .
H H34 0.800226 0.720526 0.878776 0.058 Uiso calc U . R 1.0 . .
H H35 0.72458 0.70377 0.788859 0.058 Uiso calc U . R 1.0 . .
H H36 0.962125 0.685612 0.825697 0.058 Uiso calc U . R 1.0 . .
C C41 0.7399(3) 0.37418(9) 1.10247(11) 0.0182(4) Uani d . . . 1.0 . .
H H56 0.681699 0.400007 1.144084 0.022 Uiso calc U . R 1.0 . .
C C42 0.9604(3) 0.39989(10) 1.08326(12) 0.0191(4) Uani d . . . 1.0 . .
H H51 1.040532 0.370966 1.052317 0.023 Uiso calc U . R 1.0 . .
H H52 1.050392 0.409992 1.132476 0.023 Uiso calc U . R 1.0 . .
C C43 0.9029(3) 0.45658(9) 1.03400(11) 0.0149(4) Uani d . . . 1.0 . .
C C44 0.8974(3) 0.51110(10) 1.08935(12) 0.0190(4) Uani d . . . 1.0 . .
C C45 0.9929(4) 0.57114(9) 1.06854(12) 0.0205(4) Uani d . . . 1.0 . .
H H40 0.970466 0.597808 1.114573 0.025 Uiso calc U . R 1.0 B 1
C C46 1.2337(4) 0.57032(14) 1.06167(18) 0.0417(7) Uani d . . . 1.0 . .
H H43 1.305161 0.548741 1.106882 0.063 Uiso calc U . R 1.0 . .
H H41 1.288378 0.611384 1.061324 0.063 Uiso calc U . R 1.0 . .
H H42 1.264616 0.550315 1.012311 0.063 Uiso calc U . R 1.0 . .
C C49 0.9569(3) 0.44933(9) 0.89637(11) 0.0141(4) Uani d . . . 1.0 . .
C C50 0.9857(3) 0.49912(9) 0.83549(11) 0.0159(4) Uani d . . . 1.0 . .
H H46 1.062406 0.484018 0.790325 0.019 Uiso calc U . R 1.0 . .
H H47 1.068668 0.533039 0.860174 0.019 Uiso calc U . R 1.0 . .
C C51 1.0667(3) 0.39107(9) 0.87563(12) 0.0188(4) Uani d . . . 1.0 . .
H H48 1.224486 0.396826 0.878778 0.028 Uiso calc U . R 1.0 . .
H H50 1.015432 0.379016 0.82169 0.028 Uiso calc U . R 1.0 . .
H H49 1.030907 0.359904 0.913093 0.028 Uiso calc U . R 1.0 . .
C C52 0.7478(4) 0.31007(10) 1.13339(13) 0.0259(5) Uani d . . . 1.0 . .
H H53 0.81201 0.284123 1.094877 0.039 Uiso calc U . R 1.0 . .
H H55 0.600211 0.296438 1.141071 0.039 Uiso calc U . R 1.0 . .
H H54 0.836403 0.308509 1.184036 0.039 Uiso calc U . R 1.0 . .
C C53 0.3870(3) 0.16663(10) 0.81695(13) 0.0222(4) Uani d . . . 1.0 . .
H H60 0.272321 0.140484 0.798964 0.027 Uiso calc U . R 1.0 . .
C C54 0.3558(3) 0.20795(9) 0.87606(12) 0.0195(4) Uani d . . . 1.0 . .
H H61 0.220564 0.209769 0.899045 0.023 Uiso calc U . R 1.0 . .


_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
C20 C21 . 1.320(3) ?
C20 C2 . 1.517(3) ?
C20 H20A . 0.95 ?
C21 C22 . 1.533(3) ?
C21 H21A . 0.95 ?
C20A C21A . 1.310(19) ?
C20A C2 . 1.678(16) ?
C20A H20B . 0.95 ?
C21A C22 . 1.503(15) ?
C21A H21B . 0.95 ?
C47 C48 . 1.319(4) ?
C47 C45 . 1.543(3) ?
C47 H47A . 0.95 ?
C48 C38 . 1.522(3) ?
C48 H48A . 0.95 ?
C47A C48A . 1.324(9) ?
C47A C45 . 1.512(7) ?
C47A H47B . 0.95 ?
C48A C38 . 1.592(7) ?
C48A H48B . 0.95 ?
O1 C4 . 1.424(2) ?
O1 C5 . 1.440(2) ?
O2 C8 . 1.343(2) ?
O2 C7 . 1.462(2) ?
O3 C3 . 1.218(3) ?
O4 C24 . 1.213(3) ?
O5 C18 . 1.425(2) ?
O5 C26 . 1.444(2) ?
O6 C4 . 1.400(2) ?
O6 H63 . 0.84 ?
O7 C8 . 1.210(2) ?
O8 C32 . 1.351(2) ?
O8 C33 . 1.457(2) ?
O9 C36 . 1.421(2) ?
O9 C35 . 1.445(2) ?
O10 C36 . 1.394(2) ?
O10 H64 . 0.84 ?
O11 C44 . 1.215(3) ?
O12 C43 . 1.430(2) ?
O12 C49 . 1.445(2) ?
O13 C32 . 1.208(2) ?
O14 C37 . 1.203(3) ?
C1 C2 . 1.533(3) ?
C1 H20 . 0.98 ?
C1 H21 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.536(3) ?
C2 C19 . 1.544(3) ?
C3 C4 . 1.558(3) ?
C4 C25 . 1.537(3) ?
C5 C6 . 1.526(3) ?
C5 C26 . 1.541(3) ?
C5 H27 . 1.0 ?
C6 C7 . 1.543(3) ?
C6 C18 . 1.565(2) ?
C6 H28 . 1.0 ?
C7 C15 . 1.535(3) ?
C7 H29 . 1.0 ?
C8 C9 . 1.492(3) ?
C9 C10 . 1.388(3) ?
C9 C13 . 1.396(3) ?
C10 C11 . 1.390(3) ?
C10 H30 . 0.95 ?
C11 C12 . 1.381(3) ?
C11 H31 . 0.95 ?
C12 C14 . 1.386(3) ?
C12 H2 . 0.95 ?
C13 C14 . 1.386(3) ?
C13 H4 . 0.95 ?
C14 H3 . 0.95 ?
C15 C16 . 1.522(3) ?
C15 C17 . 1.533(3) ?
C15 H5 . 1.0 ?
C16 H7 . 0.98 ?
C16 H6 . 0.98 ?
C16 H8 . 0.98 ?
C17 C18 . 1.547(3) ?
C17 H9 . 0.99 ?
C17 H10 . 0.99 ?
C18 C24 . 1.530(3) ?
C19 H12 . 0.98 ?
C19 H11 . 0.98 ?
C19 H13 . 0.98 ?
C22 C24 . 1.523(3) ?
C22 C23 . 1.530(3) ?
C22 H14 . 1.0 ?
C23 H15 . 0.98 ?
C23 H16 . 0.98 ?
C23 H17 . 0.98 ?
C25 C26 . 1.535(3) ?
C25 H22 . 0.99 ?
C25 H23 . 0.99 ?
C26 C27 . 1.522(3) ?
C27 H26 . 0.98 ?
C27 H24 . 0.98 ?
C27 H25 . 0.98 ?
C28 C29 . 1.384(3) ?
C28 C53 . 1.389(3) ?
C28 H32 . 0.95 ?
C29 C30 . 1.389(3) ?
C29 H59 . 0.95 ?
C30 C31 . 1.391(3) ?
C30 H58 . 0.95 ?
C31 C54 . 1.397(3) ?
C31 C32 . 1.491(3) ?
C33 C41 . 1.537(3) ?
C33 C34 . 1.542(3) ?
C33 H57 . 1.0 ?
C34 C35 . 1.524(3) ?
C34 C43 . 1.570(2) ?
C34 H39 . 1.0 ?
C35 C49 . 1.543(2) ?
C35 H62 . 1.0 ?
C36 C50 . 1.544(3) ?
C36 C37 . 1.551(3) ?
C37 C38 . 1.552(3) ?
C38 C39 . 1.527(3) ?
C38 C40 . 1.536(3) ?
C39 H38 . 0.98 ?
C39 H37 . 0.98 ?
C39 H33 . 0.98 ?
C40 H34 . 0.98 ?
C40 H35 . 0.98 ?
C40 H36 . 0.98 ?
C41 C52 . 1.528(3) ?
C41 C42 . 1.537(3) ?
C41 H56 . 1.0 ?
C42 C43 . 1.545(3) ?
C42 H51 . 0.99 ?
C42 H52 . 0.99 ?
C43 C44 . 1.541(3) ?
C44 C45 . 1.521(3) ?
C45 C46 . 1.501(3) ?
C45 H40 . 1.0 ?
C46 H43 . 0.98 ?
C46 H41 . 0.98 ?
C46 H42 . 0.98 ?
C49 C51 . 1.525(3) ?
C49 C50 . 1.538(3) ?
C50 H46 . 0.99 ?
C50 H47 . 0.99 ?
C51 H48 . 0.98 ?
C51 H50 . 0.98 ?
C51 H49 . 0.98 ?
C52 H53 . 0.98 ?
C52 H55 . 0.98 ?
C52 H54 . 0.98 ?
C53 C54 . 1.387(3) ?
C53 H60 . 0.95 ?
C54 H61 . 0.95 ?

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
C21 C20 C2 . . 126.2(2) ?
C21 C20 H20A . . 116.9 ?
C2 C20 H20A . . 116.9 ?
C20 C21 C22 . . 122.7(2) ?
C20 C21 H21A . . 118.6 ?
C22 C21 H21A . . 118.6 ?
C21A C20A C2 . . 115.8(13) ?
C21A C20A H20B . . 122.1 ?
C2 C20A H20B . . 122.1 ?
C20A C21A C22 . . 118.0(14) ?
C20A C21A H21B . . 121.0 ?
C22 C21A H21B . . 121.0 ?
C48 C47 C45 . . 123.6(2) ?
C48 C47 H47A . . 118.2 ?
C45 C47 H47A . . 118.2 ?
C47 C48 C38 . . 123.5(2) ?
C47 C48 H48A . . 118.3 ?
C38 C48 H48A . . 118.3 ?
C48A C47A C45 . . 119.8(6) ?
C48A C47A H47B . . 120.1 ?
C45 C47A H47B . . 120.1 ?
C47A C48A C38 . . 121.7(6) ?
C47A C48A H48B . . 119.2 ?
C38 C48A H48B . . 119.2 ?
C4 O1 C5 . . 107.97(14) ?
C8 O2 C7 . . 116.30(14) ?
C18 O5 C26 . . 111.64(14) ?
C4 O6 H63 . . 109.5 ?
C32 O8 C33 . . 116.46(14) ?
C36 O9 C35 . . 107.35(13) ?
C36 O10 H64 . . 109.5 ?
C43 O12 C49 . . 112.01(13) ?
C2 C1 H20 . . 109.5 ?
C2 C1 H21 . . 109.5 ?
H20 C1 H21 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H20 C1 H1 . . 109.5 ?
H21 C1 H1 . . 109.5 ?
C20 C2 C1 . . 116.84(18) ?
C20 C2 C3 . . 109.05(17) ?
C1 C2 C3 . . 107.56(17) ?
C20 C2 C19 . . 107.12(17) ?
C1 C2 C19 . . 107.62(18) ?
C3 C2 C19 . . 108.41(17) ?
C1 C2 C20A . . 84.6(5) ?
C3 C2 C20A . . 118.7(5) ?
C19 C2 C20A . . 124.9(5) ?
O3 C3 C2 . . 120.68(18) ?
O3 C3 C4 . . 116.14(18) ?
C2 C3 C4 . . 123.17(17) ?
O6 C4 O1 . . 111.34(16) ?
O6 C4 C25 . . 107.08(15) ?
O1 C4 C25 . . 105.63(15) ?
O6 C4 C3 . . 108.94(16) ?
O1 C4 C3 . . 102.83(15) ?
C25 C4 C3 . . 120.87(17) ?
O1 C5 C6 . . 108.14(14) ?
O1 C5 C26 . . 104.58(15) ?
C6 C5 C26 . . 106.88(15) ?
O1 C5 H27 . . 112.3 ?
C6 C5 H27 . . 112.3 ?
C26 C5 H27 . . 112.3 ?
C5 C6 C7 . . 118.93(15) ?
C5 C6 C18 . . 103.35(15) ?
C7 C6 C18 . . 106.98(15) ?
C5 C6 H28 . . 109.0 ?
C7 C6 H28 . . 109.0 ?
C18 C6 H28 . . 109.0 ?
O2 C7 C15 . . 109.18(15) ?
O2 C7 C6 . . 110.76(14) ?
C15 C7 C6 . . 105.15(15) ?
O2 C7 H29 . . 110.5 ?
C15 C7 H29 . . 110.5 ?
C6 C7 H29 . . 110.5 ?
O7 C8 O2 . . 124.02(18) ?
O7 C8 C9 . . 123.00(17) ?
O2 C8 C9 . . 112.97(16) ?
C10 C9 C13 . . 119.89(18) ?
C10 C9 C8 . . 117.51(17) ?
C13 C9 C8 . . 122.59(17) ?
C9 C10 C11 . . 120.32(18) ?
C9 C10 H30 . . 119.8 ?
C11 C10 H30 . . 119.8 ?
C12 C11 C10 . . 119.69(19) ?
C12 C11 H31 . . 120.2 ?
C10 C11 H31 . . 120.2 ?
C11 C12 C14 . . 120.18(19) ?
C11 C12 H2 . . 119.9 ?
C14 C12 H2 . . 119.9 ?
C14 C13 C9 . . 119.31(18) ?
C14 C13 H4 . . 120.3 ?
C9 C13 H4 . . 120.3 ?
C13 C14 C12 . . 120.59(18) ?
C13 C14 H3 . . 119.7 ?
C12 C14 H3 . . 119.7 ?
C16 C15 C17 . . 114.51(17) ?
C16 C15 C7 . . 114.99(17) ?
C17 C15 C7 . . 104.48(15) ?
C16 C15 H5 . . 107.5 ?
C17 C15 H5 . . 107.5 ?
C7 C15 H5 . . 107.5 ?
C15 C16 H7 . . 109.5 ?
C15 C16 H6 . . 109.5 ?
H7 C16 H6 . . 109.5 ?
C15 C16 H8 . . 109.5 ?
H7 C16 H8 . . 109.5 ?
H6 C16 H8 . . 109.5 ?
C15 C17 C18 . . 105.37(15) ?
C15 C17 H9 . . 110.7 ?
C18 C17 H9 . . 110.7 ?
C15 C17 H10 . . 110.7 ?
C18 C17 H10 . . 110.7 ?
H9 C17 H10 . . 108.8 ?
O5 C18 C24 . . 109.15(15) ?
O5 C18 C17 . . 112.57(15) ?
C24 C18 C17 . . 110.10(15) ?
O5 C18 C6 . . 107.87(14) ?
C24 C18 C6 . . 111.82(15) ?
C17 C18 C6 . . 105.32(15) ?
C2 C19 H12 . . 109.5 ?
C2 C19 H11 . . 109.5 ?
H12 C19 H11 . . 109.5 ?
C2 C19 H13 . . 109.5 ?
H12 C19 H13 . . 109.5 ?
H11 C19 H13 . . 109.5 ?
C21A C22 C24 . . 92.7(6) ?
C21A C22 C23 . . 141.7(6) ?
C24 C22 C23 . . 109.91(16) ?
C24 C22 C21 . . 114.67(16) ?
C23 C22 C21 . . 108.00(17) ?
C24 C22 H14 . . 108.0 ?
C23 C22 H14 . . 108.0 ?
C21 C22 H14 . . 108.0 ?
C22 C23 H15 . . 109.5 ?
C22 C23 H16 . . 109.5 ?
H15 C23 H16 . . 109.5 ?
C22 C23 H17 . . 109.5 ?
H15 C23 H17 . . 109.5 ?
H16 C23 H17 . . 109.5 ?
O4 C24 C22 . . 120.58(18) ?
O4 C24 C18 . . 119.48(18) ?
C22 C24 C18 . . 119.88(16) ?
C26 C25 C4 . . 104.97(15) ?
C26 C25 H22 . . 110.8 ?
C4 C25 H22 . . 110.8 ?
C26 C25 H23 . . 110.8 ?
C4 C25 H23 . . 110.8 ?
H22 C25 H23 . . 108.8 ?
O5 C26 C27 . . 109.27(15) ?
O5 C26 C25 . . 108.35(15) ?
C27 C26 C25 . . 112.89(15) ?
O5 C26 C5 . . 104.35(14) ?
C27 C26 C5 . . 116.96(16) ?
C25 C26 C5 . . 104.39(15) ?
C26 C27 H26 . . 109.5 ?
C26 C27 H24 . . 109.5 ?
H26 C27 H24 . . 109.5 ?
C26 C27 H25 . . 109.5 ?
H26 C27 H25 . . 109.5 ?
H24 C27 H25 . . 109.5 ?
C29 C28 C53 . . 120.03(19) ?
C29 C28 H32 . . 120.0 ?
C53 C28 H32 . . 120.0 ?
C28 C29 C30 . . 120.35(19) ?
C28 C29 H59 . . 119.8 ?
C30 C29 H59 . . 119.8 ?
C29 C30 C31 . . 119.78(18) ?
C29 C30 H58 . . 120.1 ?
C31 C30 H58 . . 120.1 ?
C30 C31 C54 . . 119.86(18) ?
C30 C31 C32 . . 122.44(17) ?
C54 C31 C32 . . 117.70(17) ?
O13 C32 O8 . . 124.25(18) ?
O13 C32 C31 . . 123.71(17) ?
O8 C32 C31 . . 112.02(16) ?
O8 C33 C41 . . 110.50(15) ?
O8 C33 C34 . . 109.17(14) ?
C41 C33 C34 . . 105.13(15) ?
O8 C33 H57 . . 110.6 ?
C41 C33 H57 . . 110.6 ?
C34 C33 H57 . . 110.6 ?
C35 C34 C33 . . 118.31(15) ?
C35 C34 C43 . . 104.42(14) ?
C33 C34 C43 . . 106.83(15) ?
C35 C34 H39 . . 109.0 ?
C33 C34 H39 . . 109.0 ?
C43 C34 H39 . . 109.0 ?
O9 C35 C34 . . 109.10(14) ?
O9 C35 C49 . . 105.41(14) ?
C34 C35 C49 . . 107.15(15) ?
O9 C35 H62 . . 111.6 ?
C34 C35 H62 . . 111.6 ?
C49 C35 H62 . . 111.6 ?
O10 C36 O9 . . 111.48(15) ?
O10 C36 C50 . . 106.19(15) ?
O9 C36 C50 . . 105.65(15) ?
O10 C36 C37 . . 111.30(16) ?
O9 C36 C37 . . 107.38(15) ?
C50 C36 C37 . . 114.77(16) ?
O14 C37 C36 . . 117.93(18) ?
O14 C37 C38 . . 120.22(18) ?
C36 C37 C38 . . 121.79(16) ?
C48 C38 C39 . . 119.8(2) ?
C48 C38 C40 . . 102.8(2) ?
C39 C38 C40 . . 108.21(19) ?
C48 C38 C37 . . 112.24(17) ?
C39 C38 C37 . . 105.25(17) ?
C40 C38 C37 . . 108.08(18) ?
C39 C38 C48A . . 90.6(3) ?
C40 C38 C48A . . 128.1(3) ?
C37 C38 C48A . . 112.8(3) ?
C38 C39 H38 . . 109.5 ?
C38 C39 H37 . . 109.5 ?
H38 C39 H37 . . 109.5 ?
C38 C39 H33 . . 109.5 ?
H38 C39 H33 . . 109.5 ?
H37 C39 H33 . . 109.5 ?
C38 C40 H34 . . 109.5 ?
C38 C40 H35 . . 109.5 ?
H34 C40 H35 . . 109.5 ?
C38 C40 H36 . . 109.5 ?
H34 C40 H36 . . 109.5 ?
H35 C40 H36 . . 109.5 ?
C52 C41 C42 . . 114.82(17) ?
C52 C41 C33 . . 114.84(17) ?
C42 C41 C33 . . 103.29(15) ?
C52 C41 H56 . . 107.8 ?
C42 C41 H56 . . 107.8 ?
C33 C41 H56 . . 107.8 ?
C41 C42 C43 . . 104.64(15) ?
C41 C42 H51 . . 110.8 ?
C43 C42 H51 . . 110.8 ?
C41 C42 H52 . . 110.8 ?
C43 C42 H52 . . 110.8 ?
H51 C42 H52 . . 108.9 ?
O12 C43 C44 . . 109.21(15) ?
O12 C43 C42 . . 114.30(15) ?
C44 C43 C42 . . 109.80(16) ?
O12 C43 C34 . . 107.07(15) ?
C44 C43 C34 . . 111.93(15) ?
C42 C43 C34 . . 104.49(15) ?
O11 C44 C45 . . 119.64(19) ?
O11 C44 C43 . . 118.20(19) ?
C45 C44 C43 . . 122.15(16) ?
C46 C45 C47A . . 90.6(3) ?
C46 C45 C44 . . 114.3(2) ?
C47A C45 C44 . . 125.5(3) ?
C46 C45 C47 . . 123.2(2) ?
C44 C45 C47 . . 101.41(18) ?
C46 C45 H40 . . 105.5 ?
C44 C45 H40 . . 105.5 ?
C47 C45 H40 . . 105.5 ?
C45 C46 H43 . . 109.5 ?
C45 C46 H41 . . 109.5 ?
H43 C46 H41 . . 109.5 ?
C45 C46 H42 . . 109.5 ?
H43 C46 H42 . . 109.5 ?
H41 C46 H42 . . 109.5 ?
O12 C49 C51 . . 108.61(15) ?
O12 C49 C50 . . 109.45(15) ?
C51 C49 C50 . . 112.90(15) ?
O12 C49 C35 . . 105.08(14) ?
C51 C49 C35 . . 115.65(15) ?
C50 C49 C35 . . 104.76(15) ?
C49 C50 C36 . . 104.11(15) ?
C49 C50 H46 . . 110.9 ?
C36 C50 H46 . . 110.9 ?
C49 C50 H47 . . 110.9 ?
C36 C50 H47 . . 110.9 ?
H46 C50 H47 . . 109.0 ?
C49 C51 H48 . . 109.5 ?
C49 C51 H50 . . 109.5 ?
H48 C51 H50 . . 109.5 ?
C49 C51 H49 . . 109.5 ?
H48 C51 H49 . . 109.5 ?
H50 C51 H49 . . 109.5 ?
C41 C52 H53 . . 109.5 ?
C41 C52 H55 . . 109.5 ?
H53 C52 H55 . . 109.5 ?
C41 C52 H54 . . 109.5 ?
H53 C52 H54 . . 109.5 ?
H55 C52 H54 . . 109.5 ?
C54 C53 C28 . . 120.04(19) ?
C54 C53 H60 . . 120.0 ?
C28 C53 H60 . . 120.0 ?
C53 C54 C31 . . 119.91(18) ?
C53 C54 H61 . . 120.0 ?
C31 C54 H61 . . 120.0 ?

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
C2 C20 C21 C22 . . . . -179.25(19) ?
C2 C20A C21A C22 . . . . 177.8(9) ?
C45 C47 C48 C38 . . . . 176.1(2) ?
C45 C47A C48A C38 . . . . -179.5(4) ?
C21 C20 C2 C1 . . . . -8.8(3) ?
C21 C20 C2 C3 . . . . 113.4(2) ?
C21 C20 C2 C19 . . . . -129.5(2) ?
C21A C20A C2 C1 . . . . 171.2(12) ?
C21A C20A C2 C3 . . . . -81.7(12) ?
C21A C20A C2 C19 . . . . 63.5(14) ?
C20 C2 C3 O3 . . . . 136.8(2) ?
C1 C2 C3 O3 . . . . -95.6(2) ?
C19 C2 C3 O3 . . . . 20.5(3) ?
C20A C2 C3 O3 . . . . 170.9(6) ?
C20 C2 C3 C4 . . . . -42.1(2) ?
C1 C2 C3 C4 . . . . 85.5(2) ?
C19 C2 C3 C4 . . . . -158.43(18) ?
C20A C2 C3 C4 . . . . -8.0(6) ?
C5 O1 C4 O6 . . . . 82.13(18) ?
C5 O1 C4 C25 . . . . -33.77(18) ?
C5 O1 C4 C3 . . . . -161.36(14) ?
O3 C3 C4 O6 . . . . 20.5(2) ?
C2 C3 C4 O6 . . . . -160.55(17) ?
O3 C3 C4 O1 . . . . -97.7(2) ?
C2 C3 C4 O1 . . . . 81.2(2) ?
O3 C3 C4 C25 . . . . 145.01(19) ?
C2 C3 C4 C25 . . . . -36.0(3) ?
C4 O1 C5 C6 . . . . 149.75(15) ?
C4 O1 C5 C26 . . . . 36.11(18) ?
O1 C5 C6 C7 . . . . 146.12(15) ?
C26 C5 C6 C7 . . . . -101.78(18) ?
O1 C5 C6 C18 . . . . -95.58(16) ?
C26 C5 C6 C18 . . . . 16.52(19) ?
C8 O2 C7 C15 . . . . 144.87(16) ?
C8 O2 C7 C6 . . . . -99.81(18) ?
C5 C6 C7 O2 . . . . 17.3(2) ?
C18 C6 C7 O2 . . . . -99.06(16) ?
C5 C6 C7 C15 . . . . 135.16(16) ?
C18 C6 C7 C15 . . . . 18.76(19) ?
C7 O2 C8 O7 . . . . 0.3(3) ?
C7 O2 C8 C9 . . . . 179.67(15) ?
O7 C8 C9 C10 . . . . -3.4(3) ?
O2 C8 C9 C10 . . . . 177.16(17) ?
O7 C8 C9 C13 . . . . 175.2(2) ?
O2 C8 C9 C13 . . . . -4.3(3) ?
C13 C9 C10 C11 . . . . -0.3(3) ?
C8 C9 C10 C11 . . . . 178.37(19) ?
C9 C10 C11 C12 . . . . -0.8(3) ?
C10 C11 C12 C14 . . . . 0.8(3) ?
C10 C9 C13 C14 . . . . 1.4(3) ?
C8 C9 C13 C14 . . . . -177.20(18) ?
C9 C13 C14 C12 . . . . -1.4(3) ?
C11 C12 C14 C13 . . . . 0.4(3) ?
O2 C7 C15 C16 . . . . -41.0(2) ?
C6 C7 C15 C16 . . . . -159.84(17) ?
O2 C7 C15 C17 . . . . 85.42(18) ?
C6 C7 C15 C17 . . . . -33.46(19) ?
C16 C15 C17 C18 . . . . 162.21(16) ?
C7 C15 C17 C18 . . . . 35.53(19) ?
C26 O5 C18 C24 . . . . -134.63(15) ?
C26 O5 C18 C17 . . . . 102.80(17) ?
C26 O5 C18 C6 . . . . -12.95(19) ?
C15 C17 C18 O5 . . . . -140.82(15) ?
C15 C17 C18 C24 . . . . 97.16(18) ?
C15 C17 C18 C6 . . . . -23.54(19) ?
C5 C6 C18 O5 . . . . -3.01(19) ?
C7 C6 C18 O5 . . . . 123.31(15) ?
C5 C6 C18 C24 . . . . 117.01(16) ?
C7 C6 C18 C24 . . . . -116.67(17) ?
C5 C6 C18 C17 . . . . -123.43(15) ?
C7 C6 C18 C17 . . . . 2.89(19) ?
C20A C21A C22 C24 . . . . -132.4(12) ?
C20A C21A C22 C23 . . . . -4.8(19) ?
C20 C21 C22 C24 . . . . 51.1(3) ?
C20 C21 C22 C23 . . . . 174.0(2) ?
C21A C22 C24 O4 . . . . -97.9(6) ?
C23 C22 C24 O4 . . . . 113.6(2) ?
C21 C22 C24 O4 . . . . -124.5(2) ?
C21A C22 C24 C18 . . . . 85.2(6) ?
C23 C22 C24 C18 . . . . -63.3(2) ?
C21 C22 C24 C18 . . . . 58.6(2) ?
O5 C18 C24 O4 . . . . 171.55(17) ?
C17 C18 C24 O4 . . . . -64.4(2) ?
C6 C18 C24 O4 . . . . 52.3(2) ?
O5 C18 C24 C22 . . . . -11.5(2) ?
C17 C18 C24 C22 . . . . 112.49(19) ?
C6 C18 C24 C22 . . . . -130.80(17) ?
O6 C4 C25 C26 . . . . -101.42(17) ?
O1 C4 C25 C26 . . . . 17.36(19) ?
C3 C4 C25 C26 . . . . 133.19(18) ?
C18 O5 C26 C27 . . . . -102.68(17) ?
C18 O5 C26 C25 . . . . 133.95(15) ?
C18 O5 C26 C5 . . . . 23.14(19) ?
C4 C25 C26 O5 . . . . -107.00(16) ?
C4 C25 C26 C27 . . . . 131.83(16) ?
C4 C25 C26 C5 . . . . 3.78(19) ?
O1 C5 C26 O5 . . . . 90.28(16) ?
C6 C5 C26 O5 . . . . -24.25(19) ?
O1 C5 C26 C27 . . . . -148.90(15) ?
C6 C5 C26 C27 . . . . 96.58(18) ?
O1 C5 C26 C25 . . . . -23.37(18) ?
C6 C5 C26 C25 . . . . -137.90(15) ?
C53 C28 C29 C30 . . . . -1.3(3) ?
C28 C29 C30 C31 . . . . 0.5(3) ?
C29 C30 C31 C54 . . . . 1.0(3) ?
C29 C30 C31 C32 . . . . -178.26(18) ?
C33 O8 C32 O13 . . . . -1.1(3) ?
C33 O8 C32 C31 . . . . 177.29(15) ?
C30 C31 C32 O13 . . . . -167.33(18) ?
C54 C31 C32 O13 . . . . 13.4(3) ?
C30 C31 C32 O8 . . . . 14.3(3) ?
C54 C31 C32 O8 . . . . -164.97(17) ?
C32 O8 C33 C41 . . . . 100.96(18) ?
C32 O8 C33 C34 . . . . -143.88(16) ?
O8 C33 C34 C35 . . . . 15.9(2) ?
C41 C33 C34 C35 . . . . 134.50(17) ?
O8 C33 C34 C43 . . . . -101.36(16) ?
C41 C33 C34 C43 . . . . 17.20(18) ?
C36 O9 C35 C34 . . . . 149.01(15) ?
C36 O9 C35 C49 . . . . 34.22(18) ?
C33 C34 C35 O9 . . . . 137.58(16) ?
C43 C34 C35 O9 . . . . -103.85(16) ?
C33 C34 C35 C49 . . . . -108.77(18) ?
C43 C34 C35 C49 . . . . 9.80(19) ?
C35 O9 C36 O10 . . . . 78.54(18) ?
C35 O9 C36 C50 . . . . -36.38(18) ?
C35 O9 C36 C37 . . . . -159.31(14) ?
O10 C36 C37 O14 . . . . -11.3(2) ?
O9 C36 C37 O14 . . . . -133.61(18) ?
C50 C36 C37 O14 . . . . 109.3(2) ?
O10 C36 C37 C38 . . . . 165.97(16) ?
O9 C36 C37 C38 . . . . 43.7(2) ?
C50 C36 C37 C38 . . . . -73.4(2) ?
C47 C48 C38 C39 . . . . 15.7(4) ?
C47 C48 C38 C40 . . . . 135.7(3) ?
C47 C48 C38 C37 . . . . -108.4(3) ?
O14 C37 C38 C48 . . . . -146.1(2) ?
C36 C37 C38 C48 . . . . 36.6(3) ?
O14 C37 C38 C39 . . . . 81.9(2) ?
C36 C37 C38 C39 . . . . -95.3(2) ?
O14 C37 C38 C40 . . . . -33.5(3) ?
C36 C37 C38 C40 . . . . 149.24(19) ?
O14 C37 C38 C48A . . . . 179.2(3) ?
C36 C37 C38 C48A . . . . 1.9(4) ?
C47A C48A C38 C39 . . . . -150.3(5) ?
C47A C48A C38 C40 . . . . -36.3(7) ?
C47A C48A C38 C37 . . . . 102.9(5) ?
O8 C33 C41 C52 . . . . -43.2(2) ?
C34 C33 C41 C52 . . . . -160.86(16) ?
O8 C33 C41 C42 . . . . 82.57(18) ?
C34 C33 C41 C42 . . . . -35.09(18) ?
C52 C41 C42 C43 . . . . 165.73(17) ?
C33 C41 C42 C43 . . . . 39.95(19) ?
C49 O12 C43 C44 . . . . -136.82(16) ?
C49 O12 C43 C42 . . . . 99.76(18) ?
C49 O12 C43 C34 . . . . -15.4(2) ?
C41 C42 C43 O12 . . . . -145.64(16) ?
C41 C42 C43 C44 . . . . 91.25(18) ?
C41 C42 C43 C34 . . . . -28.94(19) ?
C35 C34 C43 O12 . . . . 2.67(19) ?
C33 C34 C43 O12 . . . . 128.79(15) ?
C35 C34 C43 C44 . . . . 122.32(17) ?
C33 C34 C43 C44 . . . . -111.56(17) ?
C35 C34 C43 C42 . . . . -118.92(16) ?
C33 C34 C43 C42 . . . . 7.20(19) ?
O12 C43 C44 O11 . . . . -168.5(2) ?
C42 C43 C44 O11 . . . . -42.5(3) ?
C34 C43 C44 O11 . . . . 73.1(3) ?
O12 C43 C44 C45 . . . . 12.2(3) ?
C42 C43 C44 C45 . . . . 138.30(19) ?
C34 C43 C44 C45 . . . . -106.1(2) ?
C48A C47A C45 C46 . . . . 158.3(5) ?
C48A C47A C45 C44 . . . . 37.4(7) ?
O11 C44 C45 C46 . . . . 117.5(2) ?
C43 C44 C45 C46 . . . . -63.3(3) ?
O11 C44 C45 C47A . . . . -132.8(4) ?
C43 C44 C45 C47A . . . . 46.4(4) ?
O11 C44 C45 C47 . . . . -107.8(2) ?
C43 C44 C45 C47 . . . . 71.4(2) ?
C48 C47 C45 C46 . . . . -2.3(4) ?
C48 C47 C45 C44 . . . . -131.7(3) ?
C43 O12 C49 C51 . . . . -102.85(17) ?
C43 O12 C49 C50 . . . . 133.48(16) ?
C43 O12 C49 C35 . . . . 21.5(2) ?
O9 C35 C49 O12 . . . . 97.37(16) ?
C34 C35 C49 O12 . . . . -18.75(19) ?
O9 C35 C49 C51 . . . . -142.89(16) ?
C34 C35 C49 C51 . . . . 100.99(18) ?
O9 C35 C49 C50 . . . . -17.94(18) ?
C34 C35 C49 C50 . . . . -134.06(15) ?
O12 C49 C50 C36 . . . . -115.26(15) ?
C51 C49 C50 C36 . . . . 123.63(16) ?
C35 C49 C50 C36 . . . . -3.03(18) ?
O10 C36 C50 C49 . . . . -95.04(17) ?
O9 C36 C50 C49 . . . . 23.46(18) ?
C37 C36 C50 C49 . . . . 141.56(16) ?
C29 C28 C53 C54 . . . . 0.7(3) ?
C28 C53 C54 C31 . . . . 0.8(3) ?
C30 C31 C54 C53 . . . . -1.7(3) ?
C32 C31 C54 C53 . . . . 177.66(19) ?

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 H63 O3 . 0.84 2.13 2.594(2) 114.3 ?
O6 H63 O11 1_554 0.84 2.31 2.971(2) 136.1 ?
O10 H64 O4 . 0.84 2.17 2.909(2) 147.2 ?
C7 H29 O14 . 1.00 2.66 3.381(2) 129.5 ?
C15 H5 O14 . 1.00 2.65 3.368(3) 128.6 ?
C17 H9 O7 1_455 0.99 2.56 3.518(2) 161.8 ?
C25 H22 O11 1_454 0.99 2.59 3.437(3) 143.9 ?
C27 H25 O2 . 0.98 2.62 3.284(2) 125.5 ?
C41 H56 O3 1_556 1.00 2.50 3.376(3) 145.5 ?
C41 H56 O11 . 1.00 2.49 3.076(3) 116.7 ?

