# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mo_d8v20326_0m
_database_code_depnum_ccdc_archive 'CCDC 2108426'
loop_
_audit_author_name
_audit_author_address
lican
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H29 N O5'
_chemical_formula_weight         459.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.0454(12)
_cell_length_b                   13.4133(13)
_cell_length_c                   18.2237(16)
_cell_angle_alpha                77.351(3)
_cell_angle_beta                 81.676(3)
_cell_angle_gamma                75.621(3)
_cell_volume                     2540.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9279
_cell_measurement_theta_min      4.648
_cell_measurement_theta_max      46.403

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37570
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.244
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9425
_reflns_number_gt                5494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0987P)²+1.1492P] 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
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     654
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.1916
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.010
_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 0.3974(2) 0.4231(2) 0.16991(14) 0.0990(8) Uani 1 1 d . . . . .
O2 O 0.7769(2) 0.4020(2) 0.24227(13) 0.0891(7) Uani 1 1 d . . . . .
O3 O 0.6927(2) 0.2961(2) 0.19706(19) 0.1139(9) Uani 1 1 d . . . . .
O4 O 0.5228(5) 0.8128(3) -0.1215(2) 0.1759(18) Uani 1 1 d . . . . .
O5 O 0.7206(6) 0.7627(4) -0.1031(3) 0.182(2) Uani 1 1 d . . . . .
N1 N 0.6101(7) 0.7588(4) -0.0859(2) 0.1390(17) Uani 1 1 d . . . . .
C1 C 0.4336(4) 0.5925(3) 0.0591(2) 0.0920(11) Uani 1 1 d . . . . .
H1 H 0.3530 0.5803 0.0697 0.110 Uiso 1 1 calc R U . . .
C2 C 0.4596(5) 0.6640(3) -0.0032(2) 0.1047(13) Uani 1 1 d . . . . .
H2 H 0.3972 0.7009 -0.0345 0.126 Uiso 1 1 calc R U . . .
C3 C 0.5785(6) 0.6806(3) -0.0192(2) 0.1031(13) Uani 1 1 d . . . . .
C4 C 0.6737(5) 0.6271(4) 0.0258(2) 0.1076(13) Uani 1 1 d . . . . .
H4 H 0.7546 0.6383 0.0138 0.129 Uiso 1 1 calc R U . . .
C5 C 0.6440(4) 0.5562(3) 0.0895(2) 0.0954(11) Uani 1 1 d . . . . .
H5 H 0.7060 0.5200 0.1211 0.115 Uiso 1 1 calc R U . . .
C6 C 0.5247(3) 0.5379(3) 0.10698(18) 0.0758(9) Uani 1 1 d . . . . .
C7 C 0.4852(3) 0.4606(3) 0.17357(18) 0.0736(9) Uani 1 1 d . . . . .
C8 C 0.5511(3) 0.4321(2) 0.24706(16) 0.0645(8) Uani 1 1 d . . . . .
C9 C 0.4824(3) 0.3574(3) 0.30636(18) 0.0775(9) Uani 1 1 d . . . . .
H9A H 0.3940 0.3913 0.3119 0.093 Uiso 1 1 calc R U . . .
H9B H 0.4890 0.2945 0.2867 0.093 Uiso 1 1 calc R U . . .
C10 C 0.5299(3) 0.3251(3) 0.38422(19) 0.0754(9) Uani 1 1 d . . . . .
C11 C 0.4717(4) 0.3765(3) 0.4415(2) 0.0921(11) Uani 1 1 d . . . . .
H11 H 0.4037 0.4328 0.4318 0.111 Uiso 1 1 calc R U . . .
C12 C 0.5110(4) 0.3471(4) 0.5133(2) 0.1088(13) Uani 1 1 d . . . . .
H12 H 0.4692 0.3834 0.5510 0.131 Uiso 1 1 calc R U . . .
C13 C 0.6096(4) 0.2661(4) 0.5289(3) 0.1144(14) Uani 1 1 d . . . . .
H13 H 0.6359 0.2465 0.5772 0.137 Uiso 1 1 calc R U . . .
C14 C 0.6699(4) 0.2138(4) 0.4743(3) 0.1201(16) Uani 1 1 d . . . . .
H14 H 0.7379 0.1579 0.4852 0.144 Uiso 1 1 calc R U . . .
C15 C 0.6315(4) 0.2423(3) 0.4019(2) 0.1058(13) Uani 1 1 d . . . . .
H15 H 0.6746 0.2055 0.3648 0.127 Uiso 1 1 calc R U . . .
C16 C 0.5489(3) 0.5337(2) 0.27460(17) 0.0675(8) Uani 1 1 d . . . . .
H16A H 0.5840 0.5153 0.3229 0.081 Uiso 1 1 calc R U . . .
H16B H 0.6018 0.5734 0.2389 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4193(3) 0.6014(3) 0.28310(18) 0.0763(9) Uani 1 1 d . . . . .
H17 H 0.3627 0.5766 0.3214 0.092 Uiso 1 1 calc R U . . .
C18 C 0.3800(3) 0.6938(3) 0.24017(18) 0.0766(9) Uani 1 1 d . . . . .
C19 C 0.3415(3) 0.7813(3) 0.1990(2) 0.0833(9) Uani 1 1 d . . . . .
C20 C 0.3007(4) 0.8730(3) 0.1557(2) 0.0921(11) Uani 1 1 d . . . . .
C21 C 0.3799(4) 0.9210(4) 0.0912(3) 0.1267(17) Uani 1 1 d . . . . .
H21A H 0.3987 0.9821 0.1033 0.152 Uiso 1 1 calc R U . . .
H21B H 0.4587 0.8711 0.0836 0.152 Uiso 1 1 calc R U . . .
C22 C 0.3176(5) 0.9527(5) 0.0201(3) 0.146(2) Uani 1 1 d . . . . .
H22A H 0.3125 0.8904 0.0030 0.175 Uiso 1 1 calc R U . . .
H22B H 0.3680 0.9910 -0.0186 0.175 Uiso 1 1 calc R U . . .
C23 C 0.1854(5) 1.0212(4) 0.0305(3) 0.1281(16) Uani 1 1 d . . . . .
H23A H 0.1904 1.0868 0.0429 0.154 Uiso 1 1 calc R U . . .
H23B H 0.1460 1.0372 -0.0162 0.154 Uiso 1 1 calc R U . . .
C24 C 0.1080(4) 0.9649(4) 0.0928(2) 0.1151(14) Uani 1 1 d . . . . .
H24A H 0.0253 1.0099 0.0998 0.138 Uiso 1 1 calc R U . . .
H24B H 0.0976 0.9025 0.0781 0.138 Uiso 1 1 calc R U . . .
C25 C 0.1664(4) 0.9342(4) 0.1659(2) 0.1165(15) Uani 1 1 d . . . . .
H25A H 0.1181 0.8917 0.2028 0.140 Uiso 1 1 calc R U . . .
H25B H 0.1647 0.9967 0.1849 0.140 Uiso 1 1 calc R U . . .
C26 C 0.6871(3) 0.3766(3) 0.23008(18) 0.0728(8) Uani 1 1 d . . . . .
C27 C 0.8223(8) 0.2411(6) 0.1620(4) 0.128(3) Uani 0.8 1 d D U P A 1
H27A H 0.8136 0.2089 0.1209 0.154 Uiso 0.8 1 calc R U P A 1
H27B H 0.8774 0.2894 0.1442 0.154 Uiso 0.8 1 calc R U P A 1
C28 C 0.8662(8) 0.1636(7) 0.2268(4) 0.154(3) Uani 0.8 1 d D U P A 1
H28A H 0.8704 0.1981 0.2670 0.231 Uiso 0.8 1 calc R U P A 1
H28B H 0.9482 0.1235 0.2132 0.231 Uiso 0.8 1 calc R U P A 1
H28C H 0.8092 0.1178 0.2432 0.231 Uiso 0.8 1 calc R U P A 1
C27' C 0.823(3) 0.239(2) 0.2013(19) 0.103(8) Uani 0.2 1 d D U P A 2
H27C H 0.8417 0.2116 0.2533 0.123 Uiso 0.2 1 calc R U P A 2
H27D H 0.8804 0.2838 0.1770 0.123 Uiso 0.2 1 calc R U P A 2
C28' C 0.833(4) 0.151(3) 0.159(2) 0.191(13) Uani 0.2 1 d D U P A 2
H28D H 0.8621 0.0847 0.1909 0.286 Uiso 0.2 1 calc R U P A 2
H28E H 0.8900 0.1592 0.1143 0.286 Uiso 0.2 1 calc R U P A 2
H28F H 0.7511 0.1536 0.1448 0.286 Uiso 0.2 1 calc R U P A 2
O6 O 0.1662(2) 0.48047(15) 0.39026(11) 0.0699(6) Uani 1 1 d . . . . .
O7 O 0.0515(2) 0.19481(17) 0.34625(15) 0.0921(7) Uani 1 1 d . . . . .
O8 O 0.2354(3) 0.23706(19) 0.34371(17) 0.1017(8) Uani 1 1 d . . . . .
O9 O 0.0324(6) 0.5965(4) 0.0056(2) 0.214(3) Uani 1 1 d . . . . .
O10 O 0.0922(5) 0.7193(3) 0.02745(19) 0.1855(19) Uani 1 1 d . . . . .
N2 N 0.0631(4) 0.6363(3) 0.04762(18) 0.1086(11) Uani 1 1 d . . . . .
C29 C 0.0631(3) 0.4358(3) 0.22389(17) 0.0775(9) Uani 1 1 d . . . . .
H29 H 0.0496 0.3683 0.2397 0.093 Uiso 1 1 calc R U . . .
C30 C 0.0528(4) 0.4847(3) 0.14967(18) 0.0865(10) Uani 1 1 d . . . . .
H30 H 0.0322 0.4509 0.1153 0.104 Uiso 1 1 calc R U . . .
C31 C 0.0735(3) 0.5838(3) 0.12727(17) 0.0755(9) Uani 1 1 d . . . . .
C32 C 0.1028(3) 0.6361(3) 0.17600(18) 0.0818(10) Uani 1 1 d . . . . .
H32 H 0.1163 0.7036 0.1596 0.098 Uiso 1 1 calc R U . . .
C33 C 0.1120(3) 0.5866(2) 0.25005(17) 0.0710(8) Uani 1 1 d . . . . .
H33 H 0.1313 0.6215 0.2841 0.085 Uiso 1 1 calc R U . . .
C34 C 0.0932(3) 0.4857(2) 0.27518(15) 0.0572(7) Uani 1 1 d . . . . .
C35 C 0.1117(3) 0.4386(2) 0.35664(15) 0.0569(7) Uani 1 1 d . . . . .
C36 C 0.0586(3) 0.3434(2) 0.39884(15) 0.0580(7) Uani 1 1 d . . . . .
C37 C 0.1000(3) 0.3139(2) 0.48042(16) 0.0707(8) Uani 1 1 d . . . . .
H37A H 0.1911 0.2960 0.4771 0.085 Uiso 1 1 calc R U . . .
H37B H 0.0718 0.3753 0.5036 0.085 Uiso 1 1 calc R U . . .
C38 C 0.0521(3) 0.2245(2) 0.53146(16) 0.0654(8) Uani 1 1 d . . . . .
C39 C 0.1071(5) 0.1220(3) 0.5306(2) 0.1183(16) Uani 1 1 d . . . . .
H39 H 0.1782 0.1052 0.4976 0.142 Uiso 1 1 calc R U . . .
C40 C 0.0589(6) 0.0414(3) 0.5785(3) 0.137(2) Uani 1 1 d . . . . .
H40 H 0.0976 -0.0281 0.5767 0.165 Uiso 1 1 calc R U . . .
C41 C -0.0421(5) 0.0637(3) 0.6268(2) 0.1063(14) Uani 1 1 d . . . . .
H41 H -0.0735 0.0099 0.6590 0.128 Uiso 1 1 calc R U . . .
C42 C -0.0983(4) 0.1635(4) 0.6287(2) 0.1086(14) Uani 1 1 d . . . . .
H42 H -0.1690 0.1792 0.6623 0.130 Uiso 1 1 calc R U . . .
C43 C -0.0518(4) 0.2430(3) 0.58131(19) 0.0901(11) Uani 1 1 d . . . . .
H43 H -0.0928 0.3121 0.5833 0.108 Uiso 1 1 calc R U . . .
C44 C -0.0856(3) 0.3724(2) 0.39860(15) 0.0612(7) Uani 1 1 d . . . . .
H44A H -0.1064 0.3813 0.3473 0.073 Uiso 1 1 calc R U . . .
H44B H -0.1195 0.3147 0.4290 0.073 Uiso 1 1 calc R U . . .
C45 C -0.1472(3) 0.4699(2) 0.42822(17) 0.0675(8) Uani 1 1 d . . . . .
H45 H -0.1568 0.4663 0.4802 0.081 Uiso 1 1 calc R U . . .
C46 C -0.1885(3) 0.5602(2) 0.38488(17) 0.0685(8) Uani 1 1 d . . . . .
C47 C -0.2282(3) 0.6458(3) 0.3415(2) 0.0808(9) Uani 1 1 d . . . . .
C48 C -0.2736(4) 0.7335(3) 0.2962(2) 0.0982(12) Uani 1 1 d . . . . .
C49 C -0.2603(5) 0.7414(3) 0.2117(2) 0.1270(16) Uani 1 1 d . . . . .
H49A H -0.2006 0.6798 0.1989 0.152 Uiso 1 1 calc R U . . .
H49B H -0.3406 0.7422 0.1957 0.152 Uiso 1 1 calc R U . . .
C50 C -0.2194(8) 0.8323(5) 0.1718(3) 0.179(3) Uani 1 1 d . . . . .
H50A H -0.2233 0.8379 0.1181 0.215 Uiso 1 1 calc R U . . .
H50B H -0.1324 0.8246 0.1798 0.215 Uiso 1 1 calc R U . . .
C51 C -0.2963(7) 0.9325(4) 0.1953(4) 0.168(2) Uani 1 1 d . . . . .
H51A H -0.3821 0.9448 0.1831 0.202 Uiso 1 1 calc R U . . .
H51B H -0.2616 0.9914 0.1682 0.202 Uiso 1 1 calc R U . . .
C52 C -0.2944(7) 0.9225(4) 0.2803(4) 0.160(2) Uani 1 1 d . . . . .
H52A H -0.2092 0.9167 0.2911 0.192 Uiso 1 1 calc R U . . .
H52B H -0.3465 0.9855 0.2957 0.192 Uiso 1 1 calc R U . . .
C53 C -0.3392(6) 0.8324(3) 0.3237(3) 0.1394(19) Uani 1 1 d . . . . .
H53A H -0.4287 0.8442 0.3205 0.167 Uiso 1 1 calc R U . . .
H53B H -0.3260 0.8244 0.3764 0.167 Uiso 1 1 calc R U . . .
C54 C 0.1118(3) 0.2503(2) 0.36000(18) 0.0711(8) Uani 1 1 d . . . . .
C55 C 0.3096(17) 0.1430(13) 0.3159(9) 0.115(5) Uani 0.5 1 d D U P B 1
H55A H 0.2539 0.1093 0.2986 0.138 Uiso 0.5 1 calc R U P B 1
H55B H 0.3676 0.1636 0.2732 0.138 Uiso 0.5 1 calc R U P B 1
C56 C 0.380(2) 0.0683(17) 0.3749(13) 0.242(12) Uani 0.5 1 d D U P B 1
H56A H 0.4062 0.1059 0.4068 0.363 Uiso 0.5 1 calc R U P B 1
H56B H 0.4533 0.0263 0.3518 0.363 Uiso 0.5 1 calc R U P B 1
H56C H 0.3283 0.0238 0.4046 0.363 Uiso 0.5 1 calc R U P B 1
C55' C 0.2903(15) 0.1618(12) 0.2870(8) 0.105(4) Uani 0.5 1 d D U P B 2
H55C H 0.3576 0.1847 0.2522 0.126 Uiso 0.5 1 calc R U P B 2
H55D H 0.2261 0.1545 0.2588 0.126 Uiso 0.5 1 calc R U P B 2
C56' C 0.3399(14) 0.0585(11) 0.3432(9) 0.138(5) Uani 0.5 1 d D U P B 2
H56D H 0.4105 0.0654 0.3652 0.206 Uiso 0.5 1 calc R U P B 2
H56E H 0.3651 0.0011 0.3167 0.206 Uiso 0.5 1 calc R U P B 2
H56F H 0.2745 0.0453 0.3824 0.206 Uiso 0.5 1 calc R U P B 2


_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 C7 1.215(4) . ?
O2 C26 1.188(4) . ?
O3 C26 1.332(4) . ?
O3 C27' 1.46(3) . ?
O3 C27 1.555(9) . ?
O4 N1 1.227(6) . ?
O5 N1 1.227(6) . ?
N1 C3 1.483(6) . ?
C1 C2 1.362(6) . ?
C1 C6 1.385(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(5) . ?
C7 C8 1.546(4) . ?
C8 C26 1.522(4) . ?
C8 C16 1.546(4) . ?
C8 C9 1.554(4) . ?
C9 C10 1.520(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.371(5) . ?
C10 C15 1.388(5) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.347(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.345(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.500(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.320(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.257(5) . ?
C19 C20 1.320(5) . ?
C20 C21 1.488(6) . ?
C20 C25 1.514(6) . ?
C21 C22 1.484(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.531(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.501(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.496(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.445(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27' C28' 1.525(19) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
O6 C35 1.216(3) . ?
O7 C54 1.198(3) . ?
O8 C54 1.330(4) . ?
O8 C55 1.471(16) . ?
O8 C55' 1.557(16) . ?
O9 N2 1.154(4) . ?
O10 N2 1.201(4) . ?
N2 C31 1.475(4) . ?
C29 C30 1.375(4) . ?
C29 C34 1.380(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.368(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(5) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.503(4) . ?
C35 C36 1.542(4) . ?
C36 C54 1.519(4) . ?
C36 C44 1.543(4) . ?
C36 C37 1.558(4) . ?
C37 C38 1.506(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.361(4) . ?
C38 C43 1.363(5) . ?
C39 C40 1.397(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.332(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.334(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.375(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.492(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.307(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.261(4) . ?
C47 C48 1.310(5) . ?
C48 C53 1.498(6) . ?
C48 C49 1.509(6) . ?
C49 C50 1.419(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.513(8) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.528(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.448(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C55 C56 1.467(16) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55' C56' 1.560(14) . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 O3 C27' 102.7(10) . . ?
C26 O3 C27 118.6(4) . . ?
O5 N1 O4 124.7(6) . . ?
O5 N1 C3 118.6(6) . . ?
O4 N1 C3 116.7(6) . . ?
C2 C1 C6 121.3(4) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 N1 120.8(5) . . ?
C4 C3 N1 117.1(5) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.3 . . ?
C5 C4 H4 121.3 . . ?
C6 C5 C4 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 C7 125.1(3) . . ?
C1 C6 C7 116.5(3) . . ?
O1 C7 C6 118.9(3) . . ?
O1 C7 C8 120.0(3) . . ?
C6 C7 C8 121.0(3) . . ?
C26 C8 C7 108.7(2) . . ?
C26 C8 C16 108.8(2) . . ?
C7 C8 C16 109.3(2) . . ?
C26 C8 C9 109.8(3) . . ?
C7 C8 C9 108.2(2) . . ?
C16 C8 C9 112.1(2) . . ?
C10 C9 C8 116.0(2) . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C15 116.4(3) . . ?
C11 C10 C9 120.8(3) . . ?
C15 C10 C9 122.8(3) . . ?
C10 C11 C12 122.0(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.9(4) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C8 112.9(2) . . ?
C17 C16 H16A 109.0 . . ?
C8 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C8 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 124.7(3) . . ?
C18 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C19 C18 C17 179.3(4) . . ?
C18 C19 C20 179.7(4) . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 C25 121.8(4) . . ?
C21 C20 C25 115.1(3) . . ?
C22 C21 C20 112.3(4) . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 112.0(5) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 109.9(4) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 112.4(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C20 111.0(4) . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C20 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
O2 C26 O3 123.9(3) . . ?
O2 C26 C8 125.7(3) . . ?
O3 C26 C8 110.4(3) . . ?
C28 C27 O3 100.3(6) . . ?
C28 C27 H27A 111.7 . . ?
O3 C27 H27A 111.7 . . ?
C28 C27 H27B 111.7 . . ?
O3 C27 H27B 111.7 . . ?
H27A C27 H27B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C27' C28' 103(2) . . ?
O3 C27' H27C 111.2 . . ?
C28' C27' H27C 111.2 . . ?
O3 C27' H27D 111.2 . . ?
C28' C27' H27D 111.2 . . ?
H27C C27' H27D 109.1 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C54 O8 C55 120.6(8) . . ?
C54 O8 C55' 113.3(7) . . ?
O9 N2 O10 121.4(4) . . ?
O9 N2 C31 120.5(4) . . ?
O10 N2 C31 118.1(4) . . ?
C30 C29 C34 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C34 C29 H29 119.6 . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 122.4(3) . . ?
C32 C31 N2 118.6(3) . . ?
C30 C31 N2 119.0(3) . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C34 121.5(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.3(3) . . ?
C29 C34 C35 125.4(2) . . ?
C33 C34 C35 116.2(2) . . ?
O6 C35 C34 118.0(2) . . ?
O6 C35 C36 119.9(2) . . ?
C34 C35 C36 122.1(2) . . ?
C54 C36 C35 110.3(2) . . ?
C54 C36 C44 109.0(2) . . ?
C35 C36 C44 109.0(2) . . ?
C54 C36 C37 108.6(2) . . ?
C35 C36 C37 107.8(2) . . ?
C44 C36 C37 112.1(2) . . ?
C38 C37 C36 115.4(2) . . ?
C38 C37 H37A 108.4 . . ?
C36 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C39 C38 C43 116.0(3) . . ?
C39 C38 C37 123.1(3) . . ?
C43 C38 C37 120.8(3) . . ?
C38 C39 C40 121.3(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 122.4(4) . . ?
C38 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C36 113.8(2) . . ?
C45 C44 H44A 108.8 . . ?
C36 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C36 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 123.4(3) . . ?
C46 C45 H45 118.3 . . ?
C44 C45 H45 118.3 . . ?
C47 C46 C45 178.3(3) . . ?
C46 C47 C48 177.6(4) . . ?
C47 C48 C53 123.1(4) . . ?
C47 C48 C49 121.4(4) . . ?
C53 C48 C49 115.5(4) . . ?
C50 C49 C48 112.7(5) . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C48 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 113.5(6) . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 109.1(5) . . ?
C50 C51 H51A 109.9 . . ?
C52 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C52 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C53 C52 C51 112.5(5) . . ?
C53 C52 H52A 109.1 . . ?
C51 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C48 112.1(5) . . ?
C52 C53 H53A 109.2 . . ?
C48 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C48 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
O7 C54 O8 123.9(3) . . ?
O7 C54 C36 125.0(3) . . ?
O8 C54 C36 111.1(3) . . ?
C56 C55 O8 111.7(14) . . ?
C56 C55 H55A 109.3 . . ?
O8 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
O8 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O8 C55' C56' 100.0(9) . . ?
O8 C55' H55C 111.8 . . ?
C56' C55' H55C 111.8 . . ?
O8 C55' H55D 111.8 . . ?
C56' C55' H55D 111.8 . . ?
H55C C55' H55D 109.5 . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 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
C6 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C1 C2 C3 N1 -179.1(4) . . . . ?
O5 N1 C3 C2 -171.6(5) . . . . ?
O4 N1 C3 C2 5.8(6) . . . . ?
O5 N1 C3 C4 9.0(7) . . . . ?
O4 N1 C3 C4 -173.5(4) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
N1 C3 C4 C5 178.2(4) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 0.0(6) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C1 C6 C7 -179.5(3) . . . . ?
C5 C6 C7 O1 -153.6(4) . . . . ?
C1 C6 C7 O1 24.8(5) . . . . ?
C5 C6 C7 C8 28.9(5) . . . . ?
C1 C6 C7 C8 -152.7(3) . . . . ?
O1 C7 C8 C26 117.6(3) . . . . ?
C6 C7 C8 C26 -65.0(4) . . . . ?
O1 C7 C8 C16 -123.9(3) . . . . ?
C6 C7 C8 C16 53.5(4) . . . . ?
O1 C7 C8 C9 -1.6(4) . . . . ?
C6 C7 C8 C9 175.8(3) . . . . ?
C26 C8 C9 C10 64.6(4) . . . . ?
C7 C8 C9 C10 -176.9(3) . . . . ?
C16 C8 C9 C10 -56.4(4) . . . . ?
C8 C9 C10 C11 96.9(4) . . . . ?
C8 C9 C10 C15 -84.2(4) . . . . ?
C15 C10 C11 C12 -0.7(6) . . . . ?
C9 C10 C11 C12 178.4(3) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C11 C10 C15 C14 0.6(6) . . . . ?
C9 C10 C15 C14 -178.4(4) . . . . ?
C13 C14 C15 C10 -0.3(7) . . . . ?
C26 C8 C16 C17 172.4(2) . . . . ?
C7 C8 C16 C17 53.9(3) . . . . ?
C9 C8 C16 C17 -66.0(3) . . . . ?
C8 C16 C17 C18 -111.8(4) . . . . ?
C19 C20 C21 C22 127.9(5) . . . . ?
C25 C20 C21 C22 -48.8(6) . . . . ?
C20 C21 C22 C23 52.0(6) . . . . ?
C21 C22 C23 C24 -56.3(6) . . . . ?
C22 C23 C24 C25 57.1(6) . . . . ?
C23 C24 C25 C20 -53.0(5) . . . . ?
C19 C20 C25 C24 -128.0(4) . . . . ?
C21 C20 C25 C24 48.8(6) . . . . ?
C27' O3 C26 O2 14.5(16) . . . . ?
C27 O3 C26 O2 -9.0(6) . . . . ?
C27' O3 C26 C8 -167.3(15) . . . . ?
C27 O3 C26 C8 169.2(4) . . . . ?
C7 C8 C26 O2 125.0(3) . . . . ?
C16 C8 C26 O2 6.2(4) . . . . ?
C9 C8 C26 O2 -116.8(4) . . . . ?
C7 C8 C26 O3 -53.1(4) . . . . ?
C16 C8 C26 O3 -172.0(3) . . . . ?
C9 C8 C26 O3 65.1(3) . . . . ?
C26 O3 C27 C28 88.5(7) . . . . ?
C27' O3 C27 C28 30(3) . . . . ?
C26 O3 C27' C28' -176(2) . . . . ?
C27 O3 C27' C28' -47(2) . . . . ?
C34 C29 C30 C31 0.2(6) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C29 C30 C31 N2 179.7(3) . . . . ?
O9 N2 C31 C32 -176.2(5) . . . . ?
O10 N2 C31 C32 6.7(6) . . . . ?
O9 N2 C31 C30 3.6(7) . . . . ?
O10 N2 C31 C30 -173.5(5) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
N2 C31 C32 C33 179.9(3) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C30 C29 C34 C33 0.4(5) . . . . ?
C30 C29 C34 C35 -177.5(3) . . . . ?
C32 C33 C34 C29 -0.8(5) . . . . ?
C32 C33 C34 C35 177.3(3) . . . . ?
C29 C34 C35 O6 162.8(3) . . . . ?
C33 C34 C35 O6 -15.2(4) . . . . ?
C29 C34 C35 C36 -20.2(5) . . . . ?
C33 C34 C35 C36 161.8(3) . . . . ?
O6 C35 C36 C54 -123.6(3) . . . . ?
C34 C35 C36 C54 59.5(3) . . . . ?
O6 C35 C36 C44 116.8(3) . . . . ?
C34 C35 C36 C44 -60.2(3) . . . . ?
O6 C35 C36 C37 -5.1(4) . . . . ?
C34 C35 C36 C37 177.9(3) . . . . ?
C54 C36 C37 C38 -62.8(4) . . . . ?
C35 C36 C37 C38 177.6(3) . . . . ?
C44 C36 C37 C38 57.7(3) . . . . ?
C36 C37 C38 C39 81.8(4) . . . . ?
C36 C37 C38 C43 -97.6(4) . . . . ?
C43 C38 C39 C40 -0.1(6) . . . . ?
C37 C38 C39 C40 -179.5(4) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C40 C41 C42 0.8(8) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C39 C38 C43 C42 0.6(6) . . . . ?
C37 C38 C43 C42 180.0(3) . . . . ?
C41 C42 C43 C38 -0.5(6) . . . . ?
C54 C36 C44 C45 -174.0(2) . . . . ?
C35 C36 C44 C45 -53.5(3) . . . . ?
C37 C36 C44 C45 65.7(3) . . . . ?
C36 C44 C45 C46 102.9(3) . . . . ?
C47 C48 C49 C50 -133.4(5) . . . . ?
C53 C48 C49 C50 45.5(7) . . . . ?
C48 C49 C50 C51 -51.1(8) . . . . ?
C49 C50 C51 C52 56.5(8) . . . . ?
C50 C51 C52 C53 -56.5(8) . . . . ?
C51 C52 C53 C48 51.6(7) . . . . ?
C47 C48 C53 C52 133.1(5) . . . . ?
C49 C48 C53 C52 -45.7(7) . . . . ?
C55 O8 C54 O7 -8.1(9) . . . . ?
C55' O8 C54 O7 14.9(7) . . . . ?
C55 O8 C54 C36 171.2(7) . . . . ?
C55' O8 C54 C36 -165.8(6) . . . . ?
C35 C36 C54 O7 -134.3(3) . . . . ?
C44 C36 C54 O7 -14.7(4) . . . . ?
C37 C36 C54 O7 107.8(3) . . . . ?
C35 C36 C54 O8 46.4(3) . . . . ?
C44 C36 C54 O8 166.0(2) . . . . ?
C37 C36 C54 O8 -71.5(3) . . . . ?
C54 O8 C55 C56 -104.4(16) . . . . ?
C55' O8 C55 C56 180(5) . . . . ?
C54 O8 C55' C56' -98.6(10) . . . . ?
C55 O8 C55' C56' 16(3) . . . . ?

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
C30 H30 O9 0.93 2.66 3.565(5) 165.1 2_565
C28 H28A O7 0.96 2.62 3.349(8) 133.2 1_655
C28 H28A O2 0.96 2.63 3.165(9) 115.3 .

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-4



