# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

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

data_ge-16
_database_code_depnum_ccdc_archive 'CCDC 2418509'
loop_
_audit_author_name
_audit_author_address
cclone
;Guangzhou University of Chinese Medicine
China
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H62 N6 O10'
_chemical_formula_weight         991.13

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   13.79290(10)
_cell_length_b                   15.78840(10)
_cell_length_c                   22.5410(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4908.70(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21539
_cell_measurement_theta_min      3.7520
_cell_measurement_theta_max      73.7490

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74805
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36830
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         74.06
_reflns_number_total             9740
_reflns_number_gt                9124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.7058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_chemical_absolute_configuration ad
_refine_ls_abs_structure_Flack   -0.10(10)
_refine_ls_number_reflns         9740
_refine_ls_number_parameters     666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67866(10) 0.63763(8) 0.64453(6) 0.0336(3) Uani 1 1 d . . .
N4 N 0.95780(9) 0.81796(8) 0.63311(6) 0.0289(3) Uani 1 1 d . . .
O1 O 0.65021(9) 0.59925(7) 0.69687(6) 0.0391(3) Uani 1 1 d . . .
O2 O 0.77738(9) 0.73378(7) 0.68864(5) 0.0352(3) Uani 1 1 d . . .
O3 O 0.74805(9) 0.81247(7) 0.49603(5) 0.0339(2) Uani 1 1 d . . .
O4 O 0.81046(7) 0.89244(7) 0.73216(5) 0.0293(2) Uani 1 1 d . . .
H4 H 0.8034 0.8420 0.7246 0.044 Uiso 1 1 calc R . .
C2 C 0.74709(11) 0.70001(9) 0.64391(7) 0.0271(3) Uani 1 1 d . . .
C3 C 0.72327(11) 0.79983(9) 0.55672(7) 0.0275(3) Uani 1 1 d . . .
H3 H 0.6533 0.7891 0.5574 0.033 Uiso 1 1 calc R . .
C5 C 0.94332(11) 0.79242(11) 0.57058(7) 0.0307(3) Uani 1 1 d . . .
H5 H 1.0071 0.7818 0.5529 0.037 Uiso 1 1 calc R . .
C6 C 0.88269(11) 0.71115(10) 0.56531(7) 0.0288(3) Uani 1 1 d . . .
H6A H 0.9104 0.6695 0.5921 0.035 Uiso 1 1 calc R . .
H6B H 0.8908 0.6895 0.5253 0.035 Uiso 1 1 calc R . .
C7 C 0.77233(11) 0.71590(9) 0.57813(7) 0.0261(3) Uani 1 1 d . . .
C8 C 0.72011(11) 0.64261(9) 0.54790(7) 0.0290(3) Uani 1 1 d . . .
C9 C 0.71819(12) 0.61660(10) 0.48933(8) 0.0353(4) Uani 1 1 d . . .
H9 H 0.7550 0.6444 0.4608 0.042 Uiso 1 1 calc R . .
C10 C 0.66003(13) 0.54784(11) 0.47391(9) 0.0407(4) Uani 1 1 d . . .
H10 H 0.6587 0.5293 0.4348 0.049 Uiso 1 1 calc R . .
C11 C 0.60427(12) 0.50690(11) 0.51598(9) 0.0415(4) Uani 1 1 d . . .
H11 H 0.5653 0.4618 0.5044 0.050 Uiso 1 1 calc R . .
C12 C 0.60503(12) 0.53155(10) 0.57512(9) 0.0384(4) Uani 1 1 d . . .
H12 H 0.5678 0.5041 0.6036 0.046 Uiso 1 1 calc R . .
C13 C 0.66421(11) 0.59915(9) 0.58924(8) 0.0315(3) Uani 1 1 d . . .
C14 C 0.73888(11) 0.88021(9) 0.59328(7) 0.0283(3) Uani 1 1 d . . .
H14A H 0.7212 0.8689 0.6342 0.034 Uiso 1 1 calc R . .
H14B H 0.6962 0.9242 0.5785 0.034 Uiso 1 1 calc R . .
C15 C 0.84430(12) 0.91266(9) 0.59140(7) 0.0296(3) Uani 1 1 d . . .
H15 H 0.8462 0.9745 0.5879 0.036 Uiso 1 1 calc R . .
C16 C 0.89891(12) 0.87073(10) 0.54027(7) 0.0339(4) Uani 1 1 d . . .
H16 H 0.9525 0.9084 0.5293 0.041 Uiso 1 1 calc R . .
C17 C 0.83800(14) 0.85692(11) 0.48541(7) 0.0395(4) Uani 1 1 d . . .
H17A H 0.8233 0.9116 0.4679 0.047 Uiso 1 1 calc R . .
H17B H 0.8758 0.8251 0.4568 0.047 Uiso 1 1 calc R . .
C18 C 0.88522(13) 1.01875(10) 0.70018(8) 0.0341(4) Uani 1 1 d . . .
H18A H 0.8814 1.0427 0.7393 0.051 Uiso 1 1 calc R . .
H18B H 0.8266 1.0309 0.6789 0.051 Uiso 1 1 calc R . .
H18C H 0.9394 1.0429 0.6794 0.051 Uiso 1 1 calc R . .
C19 C 0.89846(11) 0.92279(9) 0.70486(7) 0.0252(3) Uani 1 1 d . . .
C20 C 0.90492(10) 0.88270(9) 0.64360(7) 0.0252(3) Uani 1 1 d . . .
C21 C 0.57239(15) 0.64606(14) 0.72333(10) 0.0526(5) Uani 1 1 d . . .
H21A H 0.5163 0.6432 0.6982 0.079 Uiso 1 1 calc R . .
H21B H 0.5916 0.7041 0.7282 0.079 Uiso 1 1 calc R . .
H21C H 0.5572 0.6222 0.7614 0.079 Uiso 1 1 calc R . .
N1' N 1.23300(10) 0.74908(8) 0.70545(6) 0.0301(3) Uani 1 1 d . . .
N4' N 1.07176(9) 0.84903(8) 0.87663(5) 0.0266(3) Uani 1 1 d . . .
O1' O 1.25098(8) 0.66425(7) 0.69496(5) 0.0343(3) Uani 1 1 d . . .
O2' O 1.10307(8) 0.73103(7) 0.76693(5) 0.0321(2) Uani 1 1 d . . .
O3' O 1.10032(8) 1.01132(6) 0.72660(5) 0.0299(2) Uani 1 1 d . . .
C2' C 1.16114(10) 0.77696(9) 0.74267(6) 0.0244(3) Uani 1 1 d . . .
C3' C 1.08390(10) 0.92226(9) 0.72126(7) 0.0243(3) Uani 1 1 d . . .
H3' H 1.0833 0.9102 0.6786 0.029 Uiso 1 1 calc R . .
C5' C 1.12524(11) 0.92445(10) 0.85567(7) 0.0279(3) Uani 1 1 d . . .
H5' H 1.1560 0.9516 0.8899 0.033 Uiso 1 1 calc R . .
C6' C 1.20446(10) 0.90150(10) 0.81066(7) 0.0283(3) Uani 1 1 d . . .
H6'1 H 1.2424 0.8557 0.8274 0.034 Uiso 1 1 calc R . .
H6'2 H 1.2472 0.9500 0.8070 0.034 Uiso 1 1 calc R . .
C7' C 1.17356(10) 0.87448(9) 0.74677(7) 0.0250(3) Uani 1 1 d . . .
C8' C 1.25949(10) 0.88952(10) 0.70529(7) 0.0269(3) Uani 1 1 d . . .
C9' C 1.30621(12) 0.96276(11) 0.68834(8) 0.0366(4) Uani 1 1 d . . .
H9' H 1.2851 1.0151 0.7021 0.044 Uiso 1 1 calc R . .
C10' C 1.38564(13) 0.95739(13) 0.65022(8) 0.0437(4) Uani 1 1 d . . .
H10' H 1.4169 1.0066 0.6381 0.052 Uiso 1 1 calc R . .
C11' C 1.41846(12) 0.87946(12) 0.63012(8) 0.0395(4) Uani 1 1 d . . .
H11' H 1.4723 0.8772 0.6053 0.047 Uiso 1 1 calc R . .
C12' C 1.37239(11) 0.80480(11) 0.64639(7) 0.0335(3) Uani 1 1 d . . .
H12' H 1.3943 0.7523 0.6334 0.040 Uiso 1 1 calc R . .
C13' C 1.29227(10) 0.81255(10) 0.68294(6) 0.0264(3) Uani 1 1 d . . .
C14' C 0.98425(10) 0.89452(9) 0.74479(6) 0.0225(3) Uani 1 1 d . . .
H14' H 0.9841 0.8324 0.7449 0.027 Uiso 1 1 calc R . .
C15' C 0.96949(10) 0.92284(9) 0.80997(6) 0.0226(3) Uani 1 1 d . . .
H15' H 0.9044 0.9462 0.8160 0.027 Uiso 1 1 calc R . .
C16' C 1.04792(11) 0.98544(9) 0.83046(7) 0.0276(3) Uani 1 1 d . . .
H16' H 1.0213 1.0181 0.8637 0.033 Uiso 1 1 calc R . .
C17' C 1.08186(12) 1.04774(9) 0.78388(7) 0.0321(3) Uani 1 1 d . . .
H17C H 1.0331 1.0916 0.7796 0.038 Uiso 1 1 calc R . .
H17D H 1.1408 1.0746 0.7979 0.038 Uiso 1 1 calc R . .
C18' C 0.95753(11) 0.69620(9) 0.88114(7) 0.0301(3) Uani 1 1 d . . .
H18D H 0.9807 0.7026 0.9211 0.045 Uiso 1 1 calc R . .
H18E H 1.0105 0.6807 0.8557 0.045 Uiso 1 1 calc R . .
H18F H 0.9089 0.6528 0.8800 0.045 Uiso 1 1 calc R . .
C19' C 0.91386(10) 0.77987(9) 0.85993(6) 0.0234(3) Uani 1 1 d . . .
H19' H 0.8857 0.7690 0.8207 0.028 Uiso 1 1 calc R . .
C20' C 0.98862(10) 0.84886(9) 0.85174(6) 0.0230(3) Uani 1 1 d . . .
C21' C 1.18865(14) 0.63459(11) 0.64815(8) 0.0394(4) Uani 1 1 d . . .
H21D H 1.1978 0.6691 0.6135 0.059 Uiso 1 1 calc R . .
H21E H 1.1223 0.6381 0.6608 0.059 Uiso 1 1 calc R . .
H21F H 1.2043 0.5768 0.6389 0.059 Uiso 1 1 calc R . .
N1" N 0.56438(10) 0.88967(9) 0.83925(6) 0.0343(3) Uani 1 1 d . . .
N4" N 0.75423(11) 0.91816(8) 1.01721(6) 0.0329(3) Uani 1 1 d . . .
O1" O 0.53305(9) 0.95610(8) 0.80447(5) 0.0404(3) Uani 1 1 d . . .
O2" O 0.67918(9) 0.96318(7) 0.89096(5) 0.0370(3) Uani 1 1 d . . .
O3" O 0.73950(7) 0.68519(6) 0.92314(5) 0.0269(2) Uani 1 1 d . . .
C2" C 0.63387(11) 0.89872(9) 0.88227(7) 0.0290(3) Uani 1 1 d . . .
C3" C 0.73655(10) 0.76529(9) 0.89418(6) 0.0234(3) Uani 1 1 d . . .
H3" H 0.7285 0.7529 0.8519 0.028 Uiso 1 1 calc R . .
C5" C 0.71504(12) 0.83119(10) 1.02214(7) 0.0307(3) Uani 1 1 d . . .
H5" H 0.6957 0.8212 1.0634 0.037 Uiso 1 1 calc R . .
C6" C 0.62676(11) 0.81804(10) 0.98227(7) 0.0306(3) Uani 1 1 d . . .
H6"1 H 0.5821 0.8643 0.9898 0.037 Uiso 1 1 calc R . .
H6"2 H 0.5949 0.7664 0.9951 0.037 Uiso 1 1 calc R . .
C7" C 0.64103(11) 0.81190(9) 0.91381(7) 0.0261(3) Uani 1 1 d . . .
C8" C 0.55605(11) 0.76431(10) 0.88670(7) 0.0282(3) Uani 1 1 d . . .
C9" C 0.51865(11) 0.68484(11) 0.89839(7) 0.0317(3) Uani 1 1 d . . .
H9" H 0.5462 0.6508 0.9276 0.038 Uiso 1 1 calc R . .
C10" C 0.43900(12) 0.65625(11) 0.86577(8) 0.0364(4) Uani 1 1 d . . .
H10" H 0.4132 0.6030 0.8735 0.044 Uiso 1 1 calc R . .
C11" C 0.39824(12) 0.70651(12) 0.82213(8) 0.0395(4) Uani 1 1 d . . .
H11" H 0.3449 0.6867 0.8011 0.047 Uiso 1 1 calc R . .
C12" C 0.43558(12) 0.78605(12) 0.80916(8) 0.0382(4) Uani 1 1 d . . .
H12" H 0.4090 0.8197 0.7795 0.046 Uiso 1 1 calc R . .
C13" C 0.51363(11) 0.81298(11) 0.84216(7) 0.0316(3) Uani 1 1 d . . .
C14" C 0.83096(10) 0.81618(9) 0.89923(6) 0.0229(3) Uani 1 1 d . . .
H14" H 0.8168 0.8729 0.8839 0.027 Uiso 1 1 calc R . .
C15" C 0.86078(11) 0.82760(9) 0.96506(6) 0.0254(3) Uani 1 1 d . . .
H15" H 0.9304 0.8178 0.9705 0.031 Uiso 1 1 calc R . .
C16" C 0.80088(12) 0.77237(9) 1.00722(7) 0.0285(3) Uani 1 1 d . . .
H16" H 0.8387 0.7642 1.0436 0.034 Uiso 1 1 calc R . .
C17" C 0.77522(12) 0.68575(10) 0.98315(7) 0.0313(3) Uani 1 1 d . . .
H17E H 0.8324 0.6501 0.9851 0.038 Uiso 1 1 calc R . .
H17F H 0.7264 0.6607 1.0087 0.038 Uiso 1 1 calc R . .
C18" C 0.98901(15) 0.99607(12) 0.99595(8) 0.0461(5) Uani 1 1 d . . .
H18G H 1.0260 0.9482 0.9827 0.069 Uiso 1 1 calc R . .
H18H H 0.9841 0.9950 1.0384 0.069 Uiso 1 1 calc R . .
H18I H 1.0206 1.0473 0.9837 0.069 Uiso 1 1 calc R . .
C19" C 0.88764(13) 0.99239(10) 0.96892(7) 0.0337(3) Uani 1 1 d . . .
H19A H 0.8517 1.0422 0.9812 0.040 Uiso 1 1 calc R . .
H19B H 0.8932 0.9939 0.9260 0.040 Uiso 1 1 calc R . .
C20" C 0.83191(12) 0.91507(9) 0.98640(6) 0.0281(3) Uani 1 1 d . . .
C21" C 0.59668(15) 0.96483(15) 0.75414(9) 0.0540(5) Uani 1 1 d . . .
H21G H 0.5965 0.9132 0.7316 0.081 Uiso 1 1 calc R . .
H21H H 0.6613 0.9765 0.7677 0.081 Uiso 1 1 calc R . .
H21I H 0.5746 1.0106 0.7296 0.081 Uiso 1 1 calc R . .


_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
N1 C2 1.364(2) . ?
N1 O1 1.3830(17) . ?
N1 C13 1.401(2) . ?
N4 C20 1.278(2) . ?
N4 C5 1.480(2) . ?
O1 C21 1.433(2) . ?
O2 C2 1.2146(19) . ?
O3 C3 1.4242(18) . ?
O3 C17 1.445(2) . ?
O4 C19 1.4429(18) . ?
C2 C7 1.544(2) . ?
C3 C14 1.528(2) . ?
C3 C7 1.564(2) . ?
C5 C6 1.536(2) . ?
C5 C16 1.540(2) . ?
C6 C7 1.551(2) . ?
C7 C8 1.524(2) . ?
C8 C9 1.383(2) . ?
C8 C13 1.391(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.381(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.381(2) . ?
C14 C15 1.542(2) . ?
C15 C20 1.519(2) . ?
C15 C16 1.528(2) . ?
C16 C17 1.511(2) . ?
C18 C19 1.530(2) . ?
C19 C20 1.521(2) . ?
C19 C14' 1.552(2) . ?
N1' C2' 1.3712(19) . ?
N1' O1' 1.3823(16) . ?
N1' C13' 1.389(2) . ?
N4' C20' 1.2766(19) . ?
N4' C5' 1.478(2) . ?
O1' C21' 1.439(2) . ?
O2' C2' 1.2109(18) . ?
O3' C3' 1.4293(16) . ?
O3' C17' 1.4361(19) . ?
C2' C7' 1.5520(19) . ?
C3' C14' 1.5370(19) . ?
C3' C7' 1.559(2) . ?
C5' C6' 1.534(2) . ?
C5' C16' 1.545(2) . ?
C6' C7' 1.561(2) . ?
C7' C8' 1.528(2) . ?
C8' C9' 1.378(2) . ?
C8' C13' 1.391(2) . ?
C9' C10' 1.395(2) . ?
C10' C11' 1.387(3) . ?
C11' C12' 1.388(2) . ?
C12' C13' 1.384(2) . ?
C14' C15' 1.549(2) . ?
C15' C20' 1.523(2) . ?
C15' C16' 1.5362(19) . ?
C16' C17' 1.513(2) . ?
C18' C19' 1.5285(19) . ?
C19' C20' 1.511(2) . ?
C19' C14" 1.5559(19) . ?
N1" C2" 1.371(2) . ?
N1" O1" 1.3789(17) . ?
N1" C13" 1.400(2) . ?
N4" C20" 1.278(2) . ?
N4" C5" 1.480(2) . ?
O1" C21" 1.441(2) . ?
O2" C2" 1.210(2) . ?
O3" C3" 1.4238(16) . ?
O3" C17" 1.4397(19) . ?
C2" C7" 1.547(2) . ?
C3" C14" 1.534(2) . ?
C3" C7" 1.5726(19) . ?
C5" C6" 1.528(2) . ?
C5" C16" 1.542(2) . ?
C6" C7" 1.559(2) . ?
C7" C8" 1.520(2) . ?
C8" C9" 1.382(2) . ?
C8" C13" 1.393(2) . ?
C9" C10" 1.397(2) . ?
C10" C11" 1.383(3) . ?
C11" C12" 1.388(3) . ?
C12" C13" 1.376(2) . ?
C14" C15" 1.5504(19) . ?
C15" C20" 1.516(2) . ?
C15" C16" 1.532(2) . ?
C16" C17" 1.513(2) . ?
C18" C19" 1.526(3) . ?
C19" C20" 1.495(2) . ?

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
C2 N1 O1 121.43(14) . . ?
C2 N1 C13 113.73(13) . . ?
O1 N1 C13 121.90(13) . . ?
C20 N4 C5 108.50(13) . . ?
N1 O1 C21 109.97(13) . . ?
C3 O3 C17 115.66(12) . . ?
O2 C2 N1 123.12(14) . . ?
O2 C2 C7 130.42(13) . . ?
N1 C2 C7 106.46(13) . . ?
O3 C3 C14 111.58(12) . . ?
O3 C3 C7 108.13(12) . . ?
C14 C3 C7 118.44(12) . . ?
N4 C5 C6 112.01(13) . . ?
N4 C5 C16 104.92(13) . . ?
C6 C5 C16 114.83(13) . . ?
C5 C6 C7 118.65(13) . . ?
C8 C7 C2 101.51(12) . . ?
C8 C7 C6 110.10(12) . . ?
C2 C7 C6 113.11(12) . . ?
C8 C7 C3 107.51(12) . . ?
C2 C7 C3 109.66(12) . . ?
C6 C7 C3 114.08(12) . . ?
C9 C8 C13 118.86(15) . . ?
C9 C8 C7 131.41(14) . . ?
C13 C8 C7 109.69(14) . . ?
C8 C9 C10 118.71(16) . . ?
C11 C10 C9 120.91(17) . . ?
C10 C11 C12 121.58(16) . . ?
C13 C12 C11 116.25(16) . . ?
C12 C13 C8 123.69(16) . . ?
C12 C13 N1 128.64(15) . . ?
C8 C13 N1 107.67(13) . . ?
C3 C14 C15 113.19(13) . . ?
C20 C15 C16 100.25(12) . . ?
C20 C15 C14 113.22(12) . . ?
C16 C15 C14 109.98(13) . . ?
C17 C16 C15 113.94(15) . . ?
C17 C16 C5 117.94(14) . . ?
C15 C16 C5 102.09(12) . . ?
O3 C17 C16 114.32(13) . . ?
O4 C19 C20 107.35(11) . . ?
O4 C19 C18 104.94(12) . . ?
C20 C19 C18 110.88(12) . . ?
O4 C19 C14' 107.36(11) . . ?
C20 C19 C14' 111.23(12) . . ?
C18 C19 C14' 114.57(12) . . ?
N4 C20 C15 114.83(13) . . ?
N4 C20 C19 122.28(13) . . ?
C15 C20 C19 122.77(13) . . ?
C2' N1' O1' 123.05(12) . . ?
C2' N1' C13' 114.66(12) . . ?
O1' N1' C13' 122.06(12) . . ?
C20' N4' C5' 108.02(12) . . ?
N1' O1' C21' 109.48(12) . . ?
C3' O3' C17' 116.20(11) . . ?
O2' C2' N1' 124.21(13) . . ?
O2' C2' C7' 129.81(13) . . ?
N1' C2' C7' 105.97(12) . . ?
O3' C3' C14' 113.14(12) . . ?
O3' C3' C7' 108.63(11) . . ?
C14' C3' C7' 116.38(12) . . ?
N4' C5' C6' 112.11(12) . . ?
N4' C5' C16' 105.97(12) . . ?
C6' C5' C16' 113.30(13) . . ?
C5' C6' C7' 118.69(12) . . ?
C8' C7' C2' 101.74(12) . . ?
C8' C7' C3' 108.32(12) . . ?
C2' C7' C3' 111.75(12) . . ?
C8' C7' C6' 108.07(11) . . ?
C2' C7' C6' 110.87(12) . . ?
C3' C7' C6' 115.13(12) . . ?
C9' C8' C13' 118.73(14) . . ?
C9' C8' C7' 131.52(14) . . ?
C13' C8' C7' 109.75(13) . . ?
C8' C9' C10' 119.15(16) . . ?
C11' C10' C9' 120.76(16) . . ?
C10' C11' C12' 121.16(15) . . ?
C13' C12' C11' 116.59(15) . . ?
C12' C13' N1' 128.57(15) . . ?
C12' C13' C8' 123.54(15) . . ?
N1' C13' C8' 107.86(13) . . ?
C3' C14' C15' 111.25(11) . . ?
C3' C14' C19 113.55(12) . . ?
C15' C14' C19 111.52(11) . . ?
C20' C15' C16' 100.70(11) . . ?
C20' C15' C14' 110.00(11) . . ?
C16' C15' C14' 112.23(12) . . ?
C17' C16' C15' 115.31(13) . . ?
C17' C16' C5' 116.54(13) . . ?
C15' C16' C5' 101.28(11) . . ?
O3' C17' C16' 114.74(12) . . ?
C20' C19' C18' 113.09(12) . . ?
C20' C19' C14" 107.78(11) . . ?
C18' C19' C14" 115.47(12) . . ?
N4' C20' C19' 124.11(13) . . ?
N4' C20' C15' 115.19(13) . . ?
C19' C20' C15' 120.66(12) . . ?
C2" N1" O1" 122.82(14) . . ?
C2" N1" C13" 113.99(13) . . ?
O1" N1" C13" 121.85(13) . . ?
C20" N4" C5" 108.16(13) . . ?
N1" O1" C21" 109.24(12) . . ?
C3" O3" C17" 115.79(11) . . ?
O2" C2" N1" 124.27(14) . . ?
O2" C2" C7" 129.62(14) . . ?
N1" C2" C7" 106.10(13) . . ?
O3" C3" C14" 114.01(11) . . ?
O3" C3" C7" 108.09(11) . . ?
C14" C3" C7" 116.43(11) . . ?
N4" C5" C6" 111.91(13) . . ?
N4" C5" C16" 105.19(13) . . ?
C6" C5" C16" 113.69(12) . . ?
C5" C6" C7" 119.36(13) . . ?
C8" C7" C2" 101.77(12) . . ?
C8" C7" C6" 109.35(12) . . ?
C2" C7" C6" 113.06(12) . . ?
C8" C7" C3" 107.54(12) . . ?
C2" C7" C3" 109.80(11) . . ?
C6" C7" C3" 114.43(12) . . ?
C9" C8" C13" 118.77(15) . . ?
C9" C8" C7" 131.29(14) . . ?
C13" C8" C7" 109.93(14) . . ?
C8" C9" C10" 119.13(16) . . ?
C11" C10" C9" 120.56(17) . . ?
C10" C11" C12" 121.19(16) . . ?
C13" C12" C11" 117.13(16) . . ?
C12" C13" C8" 123.22(16) . . ?
C12" C13" N1" 129.28(15) . . ?
C8" C13" N1" 107.50(14) . . ?
C3" C14" C15" 110.92(11) . . ?
C3" C14" C19' 112.86(11) . . ?
C15" C14" C19' 113.12(12) . . ?
C20" C15" C16" 100.37(12) . . ?
C20" C15" C14" 109.87(11) . . ?
C16" C15" C14" 112.62(12) . . ?
C17" C16" C15" 114.72(13) . . ?
C17" C16" C5" 116.29(13) . . ?
C15" C16" C5" 101.93(12) . . ?
O3" C17" C16" 114.99(12) . . ?
C20" C19" C18" 113.38(14) . . ?
N4" C20" C19" 122.89(14) . . ?
N4" C20" C15" 115.31(13) . . ?
C19" C20" C15" 121.68(13) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        74.06
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.029
####################################################################### 
# 
# 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_WL
_database_code_depnum_ccdc_archive 'CCDC 2418511'
loop_
_audit_author_name
_audit_author_address
ccltwo
;Guangzhou University of Chinese Medicine
China
;
_audit_update_record             
;
2025-01-21 deposited with the CCDC.	2025-06-02 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         'C38 H42 N4 O7, C H4 O'
_chemical_formula_sum            'C39 H46 N4 O8'
_chemical_formula_weight         698.80

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'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.4760(3)
_cell_length_b                   8.8438(3)
_cell_length_c                   20.4665(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.324(3)
_cell_angle_gamma                90
_cell_volume                     1712.29(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.00(10)
_cell_measurement_reflns_used    3818
_cell_measurement_theta_min      4.6760
_cell_measurement_theta_max      62.7910

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.778
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.75105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_reflns_number            6989
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.189
_diffrn_reflns_theta_max         61.147
_diffrn_reflns_theta_full        61.147
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.838
_reflns_number_total             4393
_reflns_number_gt                4290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_max     0.692
_reflns_Friedel_fraction_full    0.692

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3200P)²+0.3000P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(19)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4393
_refine_ls_number_parameters     468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.3267
_refine_ls_wR_factor_gt          0.3241
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6090(7) 0.3885(7) 0.3548(3) 0.0292(15) Uani 1 1 d . . . . .
O2 O 0.7420(7) 0.4775(7) 0.4770(3) 0.0299(15) Uani 1 1 d . . . . .
O3 O 0.6405(7) 0.9795(7) 0.4602(3) 0.0292(16) Uani 1 1 d . . . . .
O4 O 0.9091(6) 0.4867(7) 0.6620(3) 0.0265(14) Uani 1 1 d . . . . .
H4 H 0.9788 0.5401 0.6696 0.040 Uiso 1 1 calc R U . . .
O3' O 0.8267(6) 0.4376(7) 0.7973(3) 0.0255(14) Uani 1 1 d . . . . .
O2' O 0.5819(8) 0.8657(8) 0.8021(3) 0.0372(17) Uani 1 1 d . . . . .
O1' O 0.3260(7) 0.7862(11) 0.8546(4) 0.043(2) Uani 1 1 d . . . . .
N1 N 0.6481(9) 0.5324(8) 0.3738(4) 0.0276(17) Uani 1 1 d . . . . .
N4 N 0.9219(7) 0.7004(9) 0.5773(3) 0.0235(16) Uani 1 1 d . . . . .
N1' N 0.4532(8) 0.7149(11) 0.8682(4) 0.035(2) Uani 1 1 d . . . . .
N4' N 0.9025(8) 0.8949(10) 0.8454(4) 0.0300(18) Uani 1 1 d . . . . .
C2 C 0.7177(10) 0.5671(11) 0.4337(4) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.6216(9) 0.8172(10) 0.4660(4) 0.0226(19) Uani 1 1 d . . . . .
H3 H 0.5360 0.7929 0.4388 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9155(9) 0.8311(11) 0.5314(4) 0.0235(18) Uani 1 1 d . . . . .
H5 H 1.0070 0.8827 0.5364 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8945(9) 0.7851(10) 0.4594(4) 0.0234(18) Uani 1 1 d . . . . .
H6A H 0.9573 0.7008 0.4522 0.028 Uiso 1 1 calc R U . . .
H6B H 0.9257 0.8687 0.4332 0.028 Uiso 1 1 calc R U . . .
C7 C 0.7454(9) 0.7396(9) 0.4323(4) 0.0182(17) Uani 1 1 d . . . . .
C8 C 0.7209(7) 0.7764(11) 0.3594(4) 0.0209(18) Uani 1 1 d . . . . .
C9 C 0.7425(9) 0.9058(13) 0.3258(4) 0.029(2) Uani 1 1 d . . . . .
H9 H 0.7874 0.9880 0.3462 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6953(10) 0.9130(12) 0.2589(4) 0.028(2) Uani 1 1 d . . . . .
H10 H 0.7078 1.0012 0.2352 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6301(10) 0.7875(13) 0.2285(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.6005 0.7940 0.1845 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6077(9) 0.6531(11) 0.2619(4) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.5632 0.5698 0.2422 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6578(9) 0.6539(10) 0.3277(4) 0.0231(18) Uani 1 1 d . . . . .
C14 C 0.5904(8) 0.7737(11) 0.5345(4) 0.0221(18) Uani 1 1 d . . . . .
H14A H 0.5830 0.6644 0.5366 0.027 Uiso 1 1 calc R U . . .
H14B H 0.4991 0.8152 0.5440 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7002(9) 0.8264(10) 0.5878(4) 0.0191(17) Uani 1 1 d . . . . .
H15 H 0.6554 0.8696 0.6255 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8044(9) 0.9389(11) 0.5584(4) 0.0245(19) Uani 1 1 d . . . . .
H16 H 0.8502 0.9979 0.5942 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7355(12) 1.0459(12) 0.5100(5) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.6831 1.1200 0.5338 0.042 Uiso 1 1 calc R U . . .
H17B H 0.8090 1.0996 0.4885 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6553(9) 0.4831(11) 0.6423(4) 0.028(2) Uani 1 1 d . . . . .
H18A H 0.6664 0.4358 0.6007 0.042 Uiso 1 1 calc R U . . .
H18B H 0.5730 0.5465 0.6396 0.042 Uiso 1 1 calc R U . . .
H18C H 0.6447 0.4068 0.6750 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7844(9) 0.5781(10) 0.6606(4) 0.0202(18) Uani 1 1 d . . . . .
C20 C 0.8054(8) 0.7033(10) 0.6082(4) 0.0204(18) Uani 1 1 d . . . . .
C21 C 0.7254(13) 0.3067(13) 0.3273(6) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.7567 0.3609 0.2902 0.064 Uiso 1 1 calc R U . . .
H21B H 0.6939 0.2077 0.3138 0.064 Uiso 1 1 calc R U . . .
H21C H 0.8021 0.2976 0.3598 0.064 Uiso 1 1 calc R U . . .
C2' C 0.5712(10) 0.7519(12) 0.8359(4) 0.029(2) Uani 1 1 d . . . . .
C3' C 0.7246(9) 0.5516(11) 0.7819(4) 0.0257(19) Uani 1 1 d . . . . .
H3' H 0.6408 0.4990 0.7630 0.031 Uiso 1 1 calc R U . . .
C5' C 0.9351(10) 0.7364(12) 0.8676(4) 0.027(2) Uani 1 1 d . . . . .
H5' H 1.0122 0.7396 0.9016 0.033 Uiso 1 1 calc R U . . .
C6' C 0.8096(10) 0.6632(11) 0.8953(4) 0.0248(19) Uani 1 1 d . . . . .
H6'A H 0.7765 0.7297 0.9288 0.030 Uiso 1 1 calc R U . . .
H6'B H 0.8416 0.5707 0.9169 0.030 Uiso 1 1 calc R U . . .
C7' C 0.6800(8) 0.6228(11) 0.8478(4) 0.0242(19) Uani 1 1 d . . . . .
C8' C 0.5926(10) 0.5069(12) 0.8851(4) 0.030(2) Uani 1 1 d . . . . .
C9' C 0.6251(11) 0.3668(13) 0.9078(4) 0.036(2) Uani 1 1 d . . . . .
H9' H 0.7122 0.3233 0.9005 0.043 Uiso 1 1 calc R U . . .
C10' C 0.5251(14) 0.2883(18) 0.9425(5) 0.055(3) Uani 1 1 d . . . . .
H10' H 0.5482 0.1931 0.9592 0.066 Uiso 1 1 calc R U . . .
C11' C 0.3943(14) 0.3471(18) 0.9527(5) 0.054(4) Uani 1 1 d . . . . .
H11' H 0.3289 0.2910 0.9747 0.065 Uiso 1 1 calc R U . . .
C12' C 0.3599(11) 0.4938(16) 0.9293(5) 0.042(3) Uani 1 1 d . . . . .
H12' H 0.2732 0.5385 0.9363 0.051 Uiso 1 1 calc R U . . .
C13' C 0.4631(10) 0.5678(13) 0.8954(4) 0.033(2) Uani 1 1 d . . . . .
C14' C 0.7709(8) 0.6621(9) 0.7282(4) 0.0200(17) Uani 1 1 d . . . . .
H14' H 0.6971 0.7393 0.7218 0.024 Uiso 1 1 calc R U . . .
C15' C 0.9110(9) 0.7443(11) 0.7507(5) 0.0252(19) Uani 1 1 d . . . . .
H15' H 0.9717 0.7578 0.7139 0.030 Uiso 1 1 calc R U . . .
C16' C 0.9888(8) 0.6597(12) 0.8067(4) 0.027(2) Uani 1 1 d . . . . .
H16' H 1.0896 0.6834 0.8052 0.032 Uiso 1 1 calc R U . . .
C17' C 0.9737(9) 0.4860(10) 0.8043(5) 0.026(2) Uani 1 1 d . . . . .
H17C H 1.0237 0.4472 0.7678 0.032 Uiso 1 1 calc R U . . .
H17D H 1.0173 0.4432 0.8442 0.032 Uiso 1 1 calc R U . . .
C18' C 0.9741(12) 1.1114(14) 0.7172(6) 0.042(2) Uani 1 1 d . . . . .
H18D H 1.0107 1.0448 0.6853 0.063 Uiso 1 1 calc R U . . .
H18E H 1.0463 1.1317 0.7509 0.063 Uiso 1 1 calc R U . . .
H18F H 0.9445 1.2045 0.6965 0.063 Uiso 1 1 calc R U . . .
C19' C 0.8473(10) 1.0365(12) 0.7474(5) 0.031(2) Uani 1 1 d . . . . .
H19A H 0.8065 1.1080 0.7770 0.037 Uiso 1 1 calc R U . . .
H19B H 0.7762 1.0142 0.7128 0.037 Uiso 1 1 calc R U . . .
C20' C 0.8814(9) 0.8969(11) 0.7835(5) 0.028(2) Uani 1 1 d . . . . .
C21' C 0.3204(14) 0.9173(17) 0.8954(6) 0.052(3) Uani 1 1 d . . . . .
H21D H 0.2385 0.9763 0.8822 0.078 Uiso 1 1 calc R U . . .
H21E H 0.4040 0.9770 0.8912 0.078 Uiso 1 1 calc R U . . .
H21F H 0.3148 0.8866 0.9402 0.078 Uiso 1 1 calc R U . . .
C1M C 0.9926(17) 0.1873(18) 0.9446(6) 0.062(4) Uani 1 1 d . . . . .
H1MA H 0.9824 0.2254 0.9007 0.092 Uiso 1 1 calc R U . . .
H1MB H 1.0811 0.1349 0.9508 0.092 Uiso 1 1 calc R U . . .
H1MC H 0.9905 0.2700 0.9749 0.092 Uiso 1 1 calc R U . . .
O1M O 0.8836(13) 0.0894(13) 0.9553(5) 0.071(3) Uani 1 1 d . . . . .
H1M H 0.8620 0.0431 0.9214 0.107 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 N1 1.375(10) . ?
O1 C21 1.459(12) . ?
O2 C2 1.201(12) . ?
O3 C17 1.445(11) . ?
O3 C3 1.452(11) . ?
O4 C19 1.430(10) . ?
O4 H4 0.8200 . ?
O3' C3' 1.420(11) . ?
O3' C17' 1.456(11) . ?
O2' C2' 1.229(13) . ?
O1' N1' 1.374(11) . ?
O1' C21' 1.431(15) . ?
N1 C2 1.393(13) . ?
N1 C13 1.436(11) . ?
N4 C20 1.305(11) . ?
N4 C5 1.488(11) . ?
N1' C2' 1.371(13) . ?
N1' C13' 1.415(15) . ?
N4' C20' 1.271(13) . ?
N4' C5' 1.500(13) . ?
C2 C7 1.549(12) . ?
C3 C14 1.499(12) . ?
C3 C7 1.554(12) . ?
C3 H3 0.9800 . ?
C5 C6 1.530(12) . ?
C5 C16 1.546(12) . ?
C5 H5 0.9800 . ?
C6 C7 1.541(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.532(11) . ?
C8 C9 1.356(14) . ?
C8 C13 1.381(13) . ?
C9 C10 1.416(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(12) . ?
C12 H12 0.9300 . ?
C14 C15 1.537(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.518(12) . ?
C15 C16 1.548(12) . ?
C15 H15 0.9800 . ?
C16 C17 1.493(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.513(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.561(12) . ?
C19 C14' 1.582(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C2' C7' 1.548(13) . ?
C3' C14' 1.553(12) . ?
C3' C7' 1.570(12) . ?
C3' H3' 0.9800 . ?
C5' C6' 1.494(13) . ?
C5' C16' 1.532(13) . ?
C5' H5' 0.9800 . ?
C6' C7' 1.562(11) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' C8' 1.546(13) . ?
C8' C9' 1.353(16) . ?
C8' C13' 1.368(15) . ?
C9' C10' 1.401(16) . ?
C9' H9' 0.9300 . ?
C10' C11' 1.37(2) . ?
C10' H10' 0.9300 . ?
C11' C12' 1.41(2) . ?
C11' H11' 0.9300 . ?
C12' C13' 1.395(15) . ?
C12' H12' 0.9300 . ?
C14' C15' 1.559(12) . ?
C14' H14' 0.9800 . ?
C15' C16' 1.523(13) . ?
C15' C20' 1.540(13) . ?
C15' H15' 0.9800 . ?
C16' C17' 1.544(14) . ?
C16' H16' 0.9800 . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' C19' 1.533(15) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C19' C20' 1.465(14) . ?
C19' H19A 0.9700 . ?
C19' H19B 0.9700 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C1M O1M 1.375(19) . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
O1M H1M 0.8200 . ?

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
N1 O1 C21 111.7(8) . . ?
C17 O3 C3 114.7(7) . . ?
C19 O4 H4 109.5 . . ?
C3' O3' C17' 116.7(7) . . ?
N1' O1' C21' 108.4(8) . . ?
O1 N1 C2 124.0(7) . . ?
O1 N1 C13 122.2(7) . . ?
C2 N1 C13 111.6(7) . . ?
C20 N4 C5 106.7(7) . . ?
C2' N1' O1' 121.6(9) . . ?
C2' N1' C13' 111.8(8) . . ?
O1' N1' C13' 122.5(8) . . ?
C20' N4' C5' 109.4(8) . . ?
O2 C2 N1 124.4(9) . . ?
O2 C2 C7 129.6(9) . . ?
N1 C2 C7 105.8(8) . . ?
O3 C3 C14 111.3(7) . . ?
O3 C3 C7 107.5(7) . . ?
C14 C3 C7 119.7(7) . . ?
O3 C3 H3 105.8 . . ?
C14 C3 H3 105.8 . . ?
C7 C3 H3 105.8 . . ?
N4 C5 C6 113.6(8) . . ?
N4 C5 C16 104.9(7) . . ?
C6 C5 C16 117.1(7) . . ?
N4 C5 H5 106.9 . . ?
C6 C5 H5 106.9 . . ?
C16 C5 H5 106.9 . . ?
C5 C6 C7 118.7(7) . . ?
C5 C6 H6A 107.6 . . ?
C7 C6 H6A 107.6 . . ?
C5 C6 H6B 107.6 . . ?
C7 C6 H6B 107.6 . . ?
H6A C6 H6B 107.1 . . ?
C8 C7 C6 112.2(7) . . ?
C8 C7 C2 102.2(7) . . ?
C6 C7 C2 113.8(7) . . ?
C8 C7 C3 105.3(6) . . ?
C6 C7 C3 115.2(7) . . ?
C2 C7 C3 107.1(7) . . ?
C9 C8 C13 119.9(7) . . ?
C9 C8 C7 130.9(8) . . ?
C13 C8 C7 109.1(7) . . ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.0(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 122.3(8) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 114.5(8) . . ?
C11 C12 H12 122.8 . . ?
C13 C12 H12 122.8 . . ?
C8 C13 C12 124.6(8) . . ?
C8 C13 N1 108.7(7) . . ?
C12 C13 N1 126.6(8) . . ?
C3 C14 C15 115.1(7) . . ?
C3 C14 H14A 108.5 . . ?
C15 C14 H14A 108.5 . . ?
C3 C14 H14B 108.5 . . ?
C15 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C20 C15 C14 112.6(7) . . ?
C20 C15 C16 98.3(7) . . ?
C14 C15 C16 109.8(6) . . ?
C20 C15 H15 111.8 . . ?
C14 C15 H15 111.8 . . ?
C16 C15 H15 111.8 . . ?
C17 C16 C5 115.8(7) . . ?
C17 C16 C15 113.6(8) . . ?
C5 C16 C15 101.9(7) . . ?
C17 C16 H16 108.4 . . ?
C5 C16 H16 108.4 . . ?
C15 C16 H16 108.4 . . ?
O3 C17 C16 116.2(8) . . ?
O3 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
O3 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C19 C18 110.3(7) . . ?
O4 C19 C20 106.1(7) . . ?
C18 C19 C20 110.9(6) . . ?
O4 C19 C14' 110.9(6) . . ?
C18 C19 C14' 111.9(7) . . ?
C20 C19 C14' 106.6(7) . . ?
N4 C20 C15 116.2(7) . . ?
N4 C20 C19 117.7(7) . . ?
C15 C20 C19 126.1(7) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2' C2' N1' 124.3(9) . . ?
O2' C2' C7' 128.1(8) . . ?
N1' C2' C7' 107.6(8) . . ?
O3' C3' C14' 112.8(7) . . ?
O3' C3' C7' 107.9(7) . . ?
C14' C3' C7' 117.2(8) . . ?
O3' C3' H3' 106.0 . . ?
C14' C3' H3' 106.0 . . ?
C7' C3' H3' 106.0 . . ?
C6' C5' N4' 111.4(8) . . ?
C6' C5' C16' 115.2(8) . . ?
N4' C5' C16' 103.9(7) . . ?
C6' C5' H5' 108.7 . . ?
N4' C5' H5' 108.7 . . ?
C16' C5' H5' 108.7 . . ?
C5' C6' C7' 118.5(7) . . ?
C5' C6' H6'A 107.7 . . ?
C7' C6' H6'A 107.7 . . ?
C5' C6' H6'B 107.7 . . ?
C7' C6' H6'B 107.7 . . ?
H6'A C6' H6'B 107.1 . . ?
C8' C7' C2' 101.3(7) . . ?
C8' C7' C6' 105.6(7) . . ?
C2' C7' C6' 114.9(8) . . ?
C8' C7' C3' 109.7(8) . . ?
C2' C7' C3' 111.7(7) . . ?
C6' C7' C3' 112.6(7) . . ?
C9' C8' C13' 119.8(10) . . ?
C9' C8' C7' 131.2(10) . . ?
C13' C8' C7' 109.0(9) . . ?
C8' C9' C10' 118.7(12) . . ?
C8' C9' H9' 120.6 . . ?
C10' C9' H9' 120.6 . . ?
C11' C10' C9' 122.2(14) . . ?
C11' C10' H10' 118.9 . . ?
C9' C10' H10' 118.9 . . ?
C10' C11' C12' 119.3(11) . . ?
C10' C11' H11' 120.3 . . ?
C12' C11' H11' 120.3 . . ?
C13' C12' C11' 116.4(11) . . ?
C13' C12' H12' 121.8 . . ?
C11' C12' H12' 121.8 . . ?
C8' C13' C12' 123.6(11) . . ?
C8' C13' N1' 109.9(8) . . ?
C12' C13' N1' 126.5(10) . . ?
C3' C14' C15' 110.8(7) . . ?
C3' C14' C19 111.3(7) . . ?
C15' C14' C19 111.5(6) . . ?
C3' C14' H14' 107.7 . . ?
C15' C14' H14' 107.7 . . ?
C19 C14' H14' 107.7 . . ?
C16' C15' C20' 101.2(7) . . ?
C16' C15' C14' 111.1(7) . . ?
C20' C15' C14' 111.3(7) . . ?
C16' C15' H15' 110.9 . . ?
C20' C15' H15' 110.9 . . ?
C14' C15' H15' 110.9 . . ?
C15' C16' C5' 103.0(8) . . ?
C15' C16' C17' 115.1(7) . . ?
C5' C16' C17' 115.6(8) . . ?
C15' C16' H16' 107.5 . . ?
C5' C16' H16' 107.5 . . ?
C17' C16' H16' 107.5 . . ?
O3' C17' C16' 112.5(7) . . ?
O3' C17' H17C 109.1 . . ?
C16' C17' H17C 109.1 . . ?
O3' C17' H17D 109.1 . . ?
C16' C17' H17D 109.1 . . ?
H17C C17' H17D 107.8 . . ?
C19' C18' H18D 109.5 . . ?
C19' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C19' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C20' C19' C18' 114.3(8) . . ?
C20' C19' H19A 108.7 . . ?
C18' C19' H19A 108.7 . . ?
C20' C19' H19B 108.7 . . ?
C18' C19' H19B 108.7 . . ?
H19A C19' H19B 107.6 . . ?
N4' C20' C19' 122.0(9) . . ?
N4' C20' C15' 113.6(8) . . ?
C19' C20' C15' 124.0(8) . . ?
O1' C21' H21D 109.5 . . ?
O1' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
O1' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1M O1M H1M 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
C21 O1 N1 C2 -83.4(11) . . . . ?
C21 O1 N1 C13 78.3(10) . . . . ?
C21' O1' N1' C2' -88.7(11) . . . . ?
C21' O1' N1' C13' 115.9(11) . . . . ?
O1 N1 C2 O2 -5.7(15) . . . . ?
C13 N1 C2 O2 -169.1(9) . . . . ?
O1 N1 C2 C7 177.7(8) . . . . ?
C13 N1 C2 C7 14.2(10) . . . . ?
C17 O3 C3 C14 48.7(10) . . . . ?
C17 O3 C3 C7 -84.2(9) . . . . ?
C20 N4 C5 C6 -109.4(8) . . . . ?
C20 N4 C5 C16 19.6(8) . . . . ?
N4 C5 C6 C7 78.2(10) . . . . ?
C16 C5 C6 C7 -44.3(11) . . . . ?
C5 C6 C7 C8 150.1(8) . . . . ?
C5 C6 C7 C2 -94.5(9) . . . . ?
C5 C6 C7 C3 29.7(11) . . . . ?
O2 C2 C7 C8 168.0(9) . . . . ?
N1 C2 C7 C8 -15.6(9) . . . . ?
O2 C2 C7 C6 46.8(13) . . . . ?
N1 C2 C7 C6 -136.8(8) . . . . ?
O2 C2 C7 C3 -81.6(12) . . . . ?
N1 C2 C7 C3 94.8(8) . . . . ?
O3 C3 C7 C8 -67.2(8) . . . . ?
C14 C3 C7 C8 164.7(7) . . . . ?
O3 C3 C7 C6 57.0(9) . . . . ?
C14 C3 C7 C6 -71.2(10) . . . . ?
O3 C3 C7 C2 -175.4(7) . . . . ?
C14 C3 C7 C2 56.4(10) . . . . ?
C6 C7 C8 C9 -50.3(12) . . . . ?
C2 C7 C8 C9 -172.5(9) . . . . ?
C3 C7 C8 C9 75.7(11) . . . . ?
C6 C7 C8 C13 134.4(7) . . . . ?
C2 C7 C8 C13 12.2(9) . . . . ?
C3 C7 C8 C13 -99.6(8) . . . . ?
C13 C8 C9 C10 1.9(13) . . . . ?
C7 C8 C9 C10 -173.0(8) . . . . ?
C8 C9 C10 C11 -1.0(14) . . . . ?
C9 C10 C11 C12 0.6(15) . . . . ?
C10 C11 C12 C13 -0.9(14) . . . . ?
C9 C8 C13 C12 -2.5(14) . . . . ?
C7 C8 C13 C12 173.4(8) . . . . ?
C9 C8 C13 N1 179.7(8) . . . . ?
C7 C8 C13 N1 -4.4(9) . . . . ?
C11 C12 C13 C8 1.9(14) . . . . ?
C11 C12 C13 N1 179.3(9) . . . . ?
O1 N1 C13 C8 -170.3(7) . . . . ?
C2 N1 C13 C8 -6.5(10) . . . . ?
O1 N1 C13 C12 11.9(14) . . . . ?
C2 N1 C13 C12 175.7(9) . . . . ?
O3 C3 C14 C15 -55.6(10) . . . . ?
C7 C3 C14 C15 70.8(10) . . . . ?
C3 C14 C15 C20 -98.0(9) . . . . ?
C3 C14 C15 C16 10.5(10) . . . . ?
N4 C5 C16 C17 -156.8(8) . . . . ?
C6 C5 C16 C17 -29.9(12) . . . . ?
N4 C5 C16 C15 -32.9(7) . . . . ?
C6 C5 C16 C15 93.9(8) . . . . ?
C20 C15 C16 C17 157.0(7) . . . . ?
C14 C15 C16 C17 39.2(10) . . . . ?
C20 C15 C16 C5 31.8(7) . . . . ?
C14 C15 C16 C5 -86.0(7) . . . . ?
C3 O3 C17 C16 2.3(12) . . . . ?
C5 C16 C17 O3 69.3(12) . . . . ?
C15 C16 C17 O3 -48.2(12) . . . . ?
C5 N4 C20 C15 2.6(9) . . . . ?
C5 N4 C20 C19 -179.5(7) . . . . ?
C14 C15 C20 N4 92.5(9) . . . . ?
C16 C15 C20 N4 -23.1(8) . . . . ?
C14 C15 C20 C19 -85.2(9) . . . . ?
C16 C15 C20 C19 159.2(7) . . . . ?
O4 C19 C20 N4 1.0(9) . . . . ?
C18 C19 C20 N4 -118.8(8) . . . . ?
C14' C19 C20 N4 119.2(8) . . . . ?
O4 C19 C20 C15 178.7(7) . . . . ?
C18 C19 C20 C15 58.9(10) . . . . ?
C14' C19 C20 C15 -63.1(9) . . . . ?
O1' N1' C2' O2' 13.6(15) . . . . ?
C13' N1' C2' O2' 171.4(9) . . . . ?
O1' N1' C2' C7' -163.9(8) . . . . ?
C13' N1' C2' C7' -6.1(10) . . . . ?
C17' O3' C3' C14' 43.6(9) . . . . ?
C17' O3' C3' C7' -87.5(8) . . . . ?
C20' N4' C5' C6' -101.8(9) . . . . ?
C20' N4' C5' C16' 22.8(9) . . . . ?
N4' C5' C6' C7' 69.3(10) . . . . ?
C16' C5' C6' C7' -48.8(12) . . . . ?
O2' C2' C7' C8' -171.7(9) . . . . ?
N1' C2' C7' C8' 5.7(9) . . . . ?
O2' C2' C7' C6' 75.0(12) . . . . ?
N1' C2' C7' C6' -107.6(9) . . . . ?
O2' C2' C7' C3' -54.9(13) . . . . ?
N1' C2' C7' C3' 122.4(8) . . . . ?
C5' C6' C7' C8' 162.4(8) . . . . ?
C5' C6' C7' C2' -86.9(10) . . . . ?
C5' C6' C7' C3' 42.6(12) . . . . ?
O3' C3' C7' C8' -70.0(8) . . . . ?
C14' C3' C7' C8' 161.4(7) . . . . ?
O3' C3' C7' C2' 178.5(7) . . . . ?
C14' C3' C7' C2' 49.9(10) . . . . ?
O3' C3' C7' C6' 47.4(10) . . . . ?
C14' C3' C7' C6' -81.3(9) . . . . ?
C2' C7' C8' C9' 177.5(9) . . . . ?
C6' C7' C8' C9' -62.4(12) . . . . ?
C3' C7' C8' C9' 59.2(12) . . . . ?
C2' C7' C8' C13' -3.6(9) . . . . ?
C6' C7' C8' C13' 116.6(8) . . . . ?
C3' C7' C8' C13' -121.8(8) . . . . ?
C13' C8' C9' C10' -1.2(14) . . . . ?
C7' C8' C9' C10' 177.7(9) . . . . ?
C8' C9' C10' C11' 1.8(16) . . . . ?
C9' C10' C11' C12' -2.1(16) . . . . ?
C10' C11' C12' C13' 1.7(14) . . . . ?
C9' C8' C13' C12' 0.9(14) . . . . ?
C7' C8' C13' C12' -178.2(8) . . . . ?
C9' C8' C13' N1' 179.4(8) . . . . ?
C7' C8' C13' N1' 0.2(10) . . . . ?
C11' C12' C13' C8' -1.2(14) . . . . ?
C11' C12' C13' N1' -179.3(8) . . . . ?
C2' N1' C13' C8' 3.8(10) . . . . ?
O1' N1' C13' C8' 161.3(8) . . . . ?
C2' N1' C13' C12' -177.8(9) . . . . ?
O1' N1' C13' C12' -20.3(14) . . . . ?
O3' C3' C14' C15' -60.1(9) . . . . ?
C7' C3' C14' C15' 66.1(9) . . . . ?
O3' C3' C14' C19 64.6(8) . . . . ?
C7' C3' C14' C19 -169.1(7) . . . . ?
O4 C19 C14' C3' -74.5(8) . . . . ?
C18 C19 C14' C3' 49.0(9) . . . . ?
C20 C19 C14' C3' 170.5(6) . . . . ?
O4 C19 C14' C15' 49.8(9) . . . . ?
C18 C19 C14' C15' 173.3(7) . . . . ?
C20 C19 C14' C15' -65.3(8) . . . . ?
C3' C14' C15' C16' 18.9(10) . . . . ?
C19 C14' C15' C16' -105.7(8) . . . . ?
C3' C14' C15' C20' -93.2(9) . . . . ?
C19 C14' C15' C20' 142.3(7) . . . . ?
C20' C15' C16' C5' 25.3(8) . . . . ?
C14' C15' C16' C5' -93.0(8) . . . . ?
C20' C15' C16' C17' 152.0(8) . . . . ?
C14' C15' C16' C17' 33.7(10) . . . . ?
C6' C5' C16' C15' 92.7(9) . . . . ?
N4' C5' C16' C15' -29.5(8) . . . . ?
C6' C5' C16' C17' -33.8(10) . . . . ?
N4' C5' C16' C17' -156.0(7) . . . . ?
C3' O3' C17' C16' 11.1(10) . . . . ?
C15' C16' C17' O3' -52.3(11) . . . . ?
C5' C16' C17' O3' 67.7(10) . . . . ?
C5' N4' C20' C19' -179.9(8) . . . . ?
C5' N4' C20' C15' -6.2(10) . . . . ?
C18' C19' C20' N4' 98.0(11) . . . . ?
C18' C19' C20' C15' -75.0(11) . . . . ?
C16' C15' C20' N4' -12.9(10) . . . . ?
C14' C15' C20' N4' 105.3(9) . . . . ?
C16' C15' C20' C19' 160.7(8) . . . . ?
C14' C15' C20' C19' -81.2(10) . . . . ?

_refine_diff_density_max         0.921
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.170



