# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_hx1-sxn-1-100k-cu_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2cmghz
_database_code_depnum_ccdc_archive 'CCDC 2193451'
loop_
_audit_author_name
_audit_author_address
'Ao Liu'
;TianJinNormal University
China
;
_audit_update_record             
;
2022-10-15 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H92 N6 O15'
_chemical_formula_weight         1641.81

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   31.2235(3)
_cell_length_b                   31.2235(3)
_cell_length_c                   15.74640(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13294.6(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13315
_cell_measurement_theta_max      75.5880
_cell_measurement_theta_min      5.8460

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             5196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.669
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17563
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.506
_diffrn_reflns_theta_max         67.026
_diffrn_reflns_theta_full        67.026
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5113
_reflns_number_gt                4559
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/3 (Sheldrick, 2018)'
_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)+(0.0499P)²+10.0458P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000171(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5113
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.63230(3) 0.63582(3) 0.72117(5) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.73802(3) 0.81022(3) 0.65576(6) 0.0279(2) Uani 1 1 d . . . . .
O4 O 0.11642(3) 0.35155(3) 0.38796(6) 0.0304(2) Uani 1 1 d . . . . .
O3 O 0.28253(3) 0.48966(4) 0.34535(7) 0.0460(3) Uani 1 1 d . . . . .
C6 C 0.61605(4) 0.72045(4) 0.58521(7) 0.0219(3) Uani 1 1 d . . . . .
H6 H 0.591289 0.719556 0.548970 0.026 Uiso 1 1 calc R U . . .
C2 C 0.64292(4) 0.67877(4) 0.68020(7) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.68738(4) 0.72295(4) 0.69120(7) 0.0226(3) Uani 1 1 d . . . . .
H3 H 0.712044 0.724088 0.727996 0.027 Uiso 1 1 calc R U . . .
C26 C 0.17764(4) 0.37245(4) 0.49133(8) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.65987(4) 0.76466(4) 0.59334(7) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.55674(4) 0.63243(4) 0.61471(7) 0.0225(3) Uani 1 1 d . . . . .
C1 C 0.60595(4) 0.67692(4) 0.62713(7) 0.0220(3) Uani 1 1 d . . . . .
C4 C 0.69562(4) 0.76540(4) 0.64824(7) 0.0223(3) Uani 1 1 d . . . . .
C27 C 0.22629(4) 0.40245(4) 0.51753(8) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.235980 0.396014 0.571029 0.028 Uiso 1 1 calc R U . . .
C21 C 0.55073(4) 0.58522(4) 0.60302(7) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.578727 0.581034 0.608288 0.028 Uiso 1 1 calc R U . . .
C19 C 0.46424(4) 0.55059(4) 0.57550(7) 0.0234(3) Uani 1 1 d . . . . .
C30 C 0.14098(4) 0.32995(4) 0.54535(8) 0.0243(3) Uani 1 1 d . . . . .
H30A H 0.159423 0.321502 0.586856 0.029 Uiso 1 1 calc R U . . .
H30B H 0.122019 0.300758 0.508409 0.029 Uiso 1 1 calc R U . . .
C18 C 0.41275(4) 0.51627(4) 0.54958(7) 0.0243(3) Uani 1 1 d . . . . .
C25 C 0.16446(4) 0.38243(5) 0.41213(8) 0.0250(3) Uani 1 1 d . . . . .
C10 C 0.51474(4) 0.63776(4) 0.60953(8) 0.0241(3) Uani 1 1 d . . . . .
H10 H 0.517408 0.668981 0.619930 0.029 Uiso 1 1 calc R U . . .
C20 C 0.50490(4) 0.54421(4) 0.58390(7) 0.0240(3) Uani 1 1 d . . . . .
H20 H 0.501614 0.512487 0.576769 0.029 Uiso 1 1 calc R U . . .
C17 C 0.38931(4) 0.46668(5) 0.52901(8) 0.0261(3) Uani 1 1 d . . . . .
H17 H 0.406335 0.448627 0.532293 0.031 Uiso 1 1 calc R U . . .
C24 C 0.19833(5) 0.42146(5) 0.36186(8) 0.0295(3) Uani 1 1 d . . . . .
H24 H 0.188595 0.427820 0.308346 0.035 Uiso 1 1 calc R U . . .
C11 C 0.46957(4) 0.59736(5) 0.58924(8) 0.0255(3) Uani 1 1 d . . . . .
C22 C 0.26150(4) 0.44155(5) 0.46894(8) 0.0262(3) Uani 1 1 d . . . . .
C13 C 0.38691(4) 0.54210(5) 0.54621(8) 0.0271(3) Uani 1 1 d . . . . .
C15 C 0.31411(4) 0.46929(5) 0.49760(8) 0.0263(3) Uani 1 1 d . . . . .
C16 C 0.34005(5) 0.44377(5) 0.50331(8) 0.0277(3) Uani 1 1 d . . . . .
H16 H 0.323579 0.409620 0.489213 0.033 Uiso 1 1 calc R U . . .
C23 C 0.24657(5) 0.45104(5) 0.39077(9) 0.0316(3) Uani 1 1 d . . . . .
C7 C 0.66403(5) 0.63889(5) 0.78948(8) 0.0298(3) Uani 1 1 d . . . . .
H7A H 0.697085 0.649122 0.767195 0.045 Uiso 1 1 calc R U . . .
H7B H 0.650505 0.606454 0.816735 0.045 Uiso 1 1 calc R U . . .
H7C H 0.666220 0.663182 0.831223 0.045 Uiso 1 1 calc R U . . .
C14 C 0.33794(5) 0.51930(5) 0.51983(8) 0.0287(3) Uani 1 1 d . . . . .
H14 H 0.320942 0.537389 0.516941 0.034 Uiso 1 1 calc R U . . .
C29 C 0.10398(5) 0.35148(5) 0.30071(8) 0.0331(3) Uani 1 1 d . . . . .
H29A H 0.126943 0.346690 0.264978 0.050 Uiso 1 1 calc R U . . .
H29B H 0.106309 0.383153 0.286630 0.050 Uiso 1 1 calc R U . . .
H29C H 0.070132 0.324551 0.290608 0.050 Uiso 1 1 calc R U . . .
C8 C 0.77624(5) 0.81308(5) 0.70948(9) 0.0329(3) Uani 1 1 d . . . . .
H8A H 0.788033 0.791526 0.687121 0.049 Uiso 1 1 calc R U . . .
H8B H 0.763200 0.802420 0.766959 0.049 Uiso 1 1 calc R U . . .
H8C H 0.803712 0.847274 0.711191 0.049 Uiso 1 1 calc R U . . .
C12 C 0.42064(5) 0.59460(5) 0.57374(9) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.36607(7) 0.48782(6) 0.15968(10) 0.0689(5) Uani 1 1 d . . . . .
C31 C 0.38055(6) 0.50034(6) 0.22633(10) 0.0443(4) Uani 1 1 d . . . . .
C28 C 0.26914(6) 0.49946(8) 0.26349(12) 0.0660(6) Uani 1 1 d . . . . .
H28A H 0.257552 0.470157 0.227369 0.099 Uiso 1 1 calc R U . . .
H28B H 0.298023 0.527459 0.237219 0.099 Uiso 1 1 calc R U . . .
H28C H 0.242698 0.507452 0.269966 0.099 Uiso 1 1 calc R U . . .
C32 C 0.39882(7) 0.51596(9) 0.31100(12) 0.0710(6) Uani 1 1 d . . . . .
H32A H 0.435054 0.534264 0.310228 0.106 Uiso 1 1 calc R U . . .
H32B H 0.387159 0.486899 0.347754 0.106 Uiso 1 1 calc R U . . .
H32C H 0.386699 0.537362 0.332782 0.106 Uiso 1 1 calc R U . . .
O5 O 0.41216(5) 0.62796(5) 0.57962(14) 0.0509(4) Uani 0.75 1 d . . P A 1
O6 O 0.4254(3) 0.6286(3) 0.5053(6) 0.041(2) Uani 0.125 1 d . . P A 2
H6A H 0.410939 0.612259 0.461594 0.062 Uiso 0.125 1 calc R U P A 2
O7 O 0.3991(4) 0.6036(5) 0.6511(9) 0.080(4) Uani 0.125 1 d . . P A 3
H7 H 0.388100 0.622534 0.639133 0.121 Uiso 0.125 1 calc R U P A 3


_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 C2 1.3710(14) . ?
O1 C7 1.4330(14) . ?
O2 C4 1.3683(14) . ?
O2 C8 1.4286(15) . ?
O4 C25 1.3706(14) . ?
O4 C29 1.4275(15) . ?
O3 C23 1.3683(16) . ?
O3 C28 1.4345(18) . ?
C6 C5 1.3802(17) . ?
C6 C1 1.3980(17) . ?
C6 H6 0.9500 . ?
C2 C3 1.3947(17) . ?
C2 C1 1.4026(17) . ?
C3 C4 1.3926(17) . ?
C3 H3 0.9500 . ?
C26 C27 1.3899(17) . ?
C26 C25 1.3966(17) . ?
C26 C30 1.5085(17) . ?
C5 C4 1.4031(17) . ?
C5 C30 1.5191(16) 2_665 ?
C9 C21 1.4019(17) . ?
C9 C10 1.4045(17) . ?
C9 C1 1.4813(16) . ?
C27 C22 1.3936(17) . ?
C27 H27 0.9500 . ?
C21 C20 1.3948(17) . ?
C21 H21 0.9500 . ?
C19 C20 1.3863(17) . ?
C19 C11 1.4013(18) . ?
C19 C18 1.4755(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C18 C17 1.3801(18) . ?
C18 C13 1.3982(18) . ?
C25 C24 1.3931(18) . ?
C10 C11 1.3796(17) . ?
C10 H10 0.9500 . ?
C20 H20 0.9500 . ?
C17 C16 1.3932(17) . ?
C17 H17 0.9500 . ?
C24 C23 1.3920(18) . ?
C24 H24 0.9500 . ?
C11 C12 1.5067(18) . ?
C22 C23 1.3994(18) . ?
C22 C15 1.4933(17) . ?
C13 C14 1.3887(18) . ?
C13 C12 1.5028(19) . ?
C15 C16 1.3942(18) . ?
C15 C14 1.3974(18) . ?
C16 H16 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C12 O5 1.1995(19) . ?
C12 O6 1.467(8) . ?
C12 O7 1.484(11) . ?
N1 C31 1.132(2) . ?
C31 C32 1.436(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O6 H6A 0.8400 . ?
O7 H7 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C7 117.83(9) . . ?
C4 O2 C8 117.78(9) . . ?
C25 O4 C29 118.01(10) . . ?
C23 O3 C28 117.35(11) . . ?
C5 C6 C1 123.89(11) . . ?
C5 C6 H6 118.1 . . ?
C1 C6 H6 118.1 . . ?
O1 C2 C3 122.91(10) . . ?
O1 C2 C1 116.64(10) . . ?
C3 C2 C1 120.43(11) . . ?
C4 C3 C2 119.98(11) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C27 C26 C25 117.34(11) . . ?
C27 C26 C30 121.22(11) . . ?
C25 C26 C30 121.42(11) . . ?
C6 C5 C4 117.14(11) . . ?
C6 C5 C30 122.51(11) . 2_665 ?
C4 C5 C30 120.34(10) . 2_665 ?
C21 C9 C10 118.36(11) . . ?
C21 C9 C1 122.28(10) . . ?
C10 C9 C1 119.26(11) . . ?
C6 C1 C2 117.41(11) . . ?
C6 C1 C9 118.25(10) . . ?
C2 C1 C9 124.32(10) . . ?
O2 C4 C3 123.72(11) . . ?
O2 C4 C5 115.15(10) . . ?
C3 C4 C5 121.13(11) . . ?
C26 C27 C22 123.03(11) . . ?
C26 C27 H27 118.5 . . ?
C22 C27 H27 118.5 . . ?
C20 C21 C9 122.02(11) . . ?
C20 C21 H21 119.0 . . ?
C9 C21 H21 119.0 . . ?
C20 C19 C11 119.66(11) . . ?
C20 C19 C18 131.73(11) . . ?
C11 C19 C18 108.55(10) . . ?
C26 C30 C5 114.39(10) . 3_565 ?
C26 C30 H30A 108.7 . . ?
C5 C30 H30A 108.7 3_565 . ?
C26 C30 H30B 108.7 . . ?
C5 C30 H30B 108.7 3_565 . ?
H30A C30 H30B 107.6 . . ?
C17 C18 C13 120.19(11) . . ?
C17 C18 C19 130.83(11) . . ?
C13 C18 C19 108.97(11) . . ?
O4 C25 C24 122.88(11) . . ?
O4 C25 C26 115.58(11) . . ?
C24 C25 C26 121.54(11) . . ?
C11 C10 C9 119.54(11) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C19 C20 C21 118.78(11) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C18 C17 C16 118.30(12) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C23 C24 C25 119.40(12) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C10 C11 C19 121.55(11) . . ?
C10 C11 C12 129.30(11) . . ?
C19 C11 C12 109.08(10) . . ?
C27 C22 C23 117.90(11) . . ?
C27 C22 C15 119.96(11) . . ?
C23 C22 C15 121.96(11) . . ?
C14 C13 C18 121.38(12) . . ?
C14 C13 C12 129.55(12) . . ?
C18 C13 C12 109.06(11) . . ?
C16 C15 C14 119.05(11) . . ?
C16 C15 C22 118.23(11) . . ?
C14 C15 C22 122.72(11) . . ?
C17 C16 C15 122.21(12) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O3 C23 C24 123.55(12) . . ?
O3 C23 C22 115.65(11) . . ?
C24 C23 C22 120.77(12) . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C14 C15 118.83(12) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C12 C13 129.12(13) . . ?
O6 C12 C13 109.8(3) . . ?
O7 C12 C13 107.9(5) . . ?
O5 C12 C11 126.56(13) . . ?
O6 C12 C11 110.2(3) . . ?
O7 C12 C11 113.5(5) . . ?
C13 C12 C11 104.27(10) . . ?
N1 C31 C32 179.7(2) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 O6 H6A 109.5 . . ?
C12 O7 H7 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
C7 O1 C2 C3 12.03(16) . . . . ?
C7 O1 C2 C1 -166.33(10) . . . . ?
O1 C2 C3 C4 -179.38(10) . . . . ?
C1 C2 C3 C4 -1.07(17) . . . . ?
C1 C6 C5 C4 -1.03(17) . . . . ?
C1 C6 C5 C30 178.66(11) . . . 2_665 ?
C5 C6 C1 C2 -0.19(17) . . . . ?
C5 C6 C1 C9 178.14(11) . . . . ?
O1 C2 C1 C6 179.66(10) . . . . ?
C3 C2 C1 C6 1.26(16) . . . . ?
O1 C2 C1 C9 1.44(16) . . . . ?
C3 C2 C1 C9 -176.96(11) . . . . ?
C21 C9 C1 C6 138.08(12) . . . . ?
C10 C9 C1 C6 -38.19(15) . . . . ?
C21 C9 C1 C2 -43.71(17) . . . . ?
C10 C9 C1 C2 140.01(12) . . . . ?
C8 O2 C4 C3 1.37(17) . . . . ?
C8 O2 C4 C5 -178.77(11) . . . . ?
C2 C3 C4 O2 179.65(11) . . . . ?
C2 C3 C4 C5 -0.21(17) . . . . ?
C6 C5 C4 O2 -178.65(10) . . . . ?
C30 C5 C4 O2 1.66(16) 2_665 . . . ?
C6 C5 C4 C3 1.22(17) . . . . ?
C30 C5 C4 C3 -178.47(11) 2_665 . . . ?
C25 C26 C27 C22 0.54(18) . . . . ?
C30 C26 C27 C22 178.91(11) . . . . ?
C10 C9 C21 C20 2.09(17) . . . . ?
C1 C9 C21 C20 -174.22(11) . . . . ?
C27 C26 C30 C5 102.89(13) . . . 3_565 ?
C25 C26 C30 C5 -78.82(14) . . . 3_565 ?
C20 C19 C18 C17 2.9(2) . . . . ?
C11 C19 C18 C17 179.93(12) . . . . ?
C20 C19 C18 C13 -176.17(12) . . . . ?
C11 C19 C18 C13 0.90(14) . . . . ?
C29 O4 C25 C24 15.83(17) . . . . ?
C29 O4 C25 C26 -164.35(11) . . . . ?
C27 C26 C25 O4 178.97(10) . . . . ?
C30 C26 C25 O4 0.61(16) . . . . ?
C27 C26 C25 C24 -1.21(18) . . . . ?
C30 C26 C25 C24 -179.57(11) . . . . ?
C21 C9 C10 C11 -3.10(17) . . . . ?
C1 C9 C10 C11 173.32(11) . . . . ?
C11 C19 C20 C21 -2.24(17) . . . . ?
C18 C19 C20 C21 174.56(12) . . . . ?
C9 C21 C20 C19 0.59(18) . . . . ?
C13 C18 C17 C16 1.38(18) . . . . ?
C19 C18 C17 C16 -177.56(12) . . . . ?
O4 C25 C24 C23 -179.70(12) . . . . ?
C26 C25 C24 C23 0.49(19) . . . . ?
C9 C10 C11 C19 1.52(18) . . . . ?
C9 C10 C11 C12 -175.03(12) . . . . ?
C20 C19 C11 C10 1.22(18) . . . . ?
C18 C19 C11 C10 -176.26(11) . . . . ?
C20 C19 C11 C12 178.39(11) . . . . ?
C18 C19 C11 C12 0.91(14) . . . . ?
C26 C27 C22 C23 0.82(19) . . . . ?
C26 C27 C22 C15 -174.48(11) . . . . ?
C17 C18 C13 C14 -2.02(19) . . . . ?
C19 C18 C13 C14 177.13(11) . . . . ?
C17 C18 C13 C12 178.51(11) . . . . ?
C19 C18 C13 C12 -2.34(14) . . . . ?
C27 C22 C15 C16 63.31(16) . . . . ?
C23 C22 C15 C16 -111.80(15) . . . . ?
C27 C22 C15 C14 -115.81(14) . . . . ?
C23 C22 C15 C14 69.08(18) . . . . ?
C18 C17 C16 C15 0.21(19) . . . . ?
C14 C15 C16 C17 -1.19(19) . . . . ?
C22 C15 C16 C17 179.65(12) . . . . ?
C28 O3 C23 C24 -0.3(2) . . . . ?
C28 O3 C23 C22 177.82(16) . . . . ?
C25 C24 C23 O3 178.98(13) . . . . ?
C25 C24 C23 C22 0.9(2) . . . . ?
C27 C22 C23 O3 -179.76(12) . . . . ?
C15 C22 C23 O3 -4.6(2) . . . . ?
C27 C22 C23 C24 -1.6(2) . . . . ?
C15 C22 C23 C24 173.63(12) . . . . ?
C18 C13 C14 C15 1.01(19) . . . . ?
C12 C13 C14 C15 -179.64(13) . . . . ?
C16 C15 C14 C13 0.57(18) . . . . ?
C22 C15 C14 C13 179.68(12) . . . . ?
C14 C13 C12 O5 0.9(3) . . . . ?
C18 C13 C12 O5 -179.71(19) . . . . ?
C14 C13 C12 O6 -58.6(4) . . . . ?
C18 C13 C12 O6 120.8(4) . . . . ?
C14 C13 C12 O7 62.4(7) . . . . ?
C18 C13 C12 O7 -118.2(6) . . . . ?
C14 C13 C12 C11 -176.63(13) . . . . ?
C18 C13 C12 C11 2.78(14) . . . . ?
C10 C11 C12 O5 -2.9(3) . . . . ?
C19 C11 C12 O5 -179.82(18) . . . . ?
C10 C11 C12 O6 56.9(4) . . . . ?
C19 C11 C12 O6 -120.0(4) . . . . ?
C10 C11 C12 O7 -68.2(7) . . . . ?
C19 C11 C12 O7 114.9(7) . . . . ?
C10 C11 C12 C13 174.66(13) . . . . ?
C19 C11 C12 C13 -2.22(14) . . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.033




