# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_mo_230427_yt_0m
_database_code_depnum_ccdc_archive 'CCDC 2271241'
loop_
_audit_author_name
_audit_author_address
'Ying Tao'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2023-06-21 deposited with the CCDC.	2023-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H34 N O6'
_chemical_formula_sum            'C31 H34 N O6'
_chemical_formula_weight         516.59
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1513(2)
_cell_length_b                   17.6562(4)
_cell_length_c                   16.4315(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.9460(10)
_cell_angle_gamma                90
_cell_volume                     2653.42(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.9363.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.227
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             6078
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+1.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1596
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C22 \\sim O5A-C22
 with sigma of 0.02
 C22-C23 \\sim C22-C23A
 with sigma of 0.04
 O5-C23 \\sim O5A-C23A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 O5-C24 \\sim O5A-C24A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C22 \\sim O5 \\sim C23 \\sim C24 \\sim O5A \\sim C23A \\sim C24A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(O5A)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(1)
 Sof(O5)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(1)
5.a Riding coordinates:
 N1(H1)
5.b Ternary CH refined with riding coordinates:
 C13(H13), C15(H15), C18(H18), C21(H21)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C19(H19A,
 H19B), C20(H20A,H20B), C23(H23A,H23B), C23A(H23C,H23D)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C9(H9), C26(H26), C27(H27), C29(H29), C30(H30)
5.e Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.77307(19) 0.19964(10) 0.40695(10) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.38120(18) 0.18687(9) 0.50304(9) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.44681(15) 0.20486(8) 0.37296(8) 0.0367(3) Uani 1 1 d . . . . .
O4 O 0.6814(2) 0.45682(10) 0.46253(10) 0.0646(5) Uani 1 1 d . . . . .
O6 O 0.24031(16) 0.52938(8) 0.13857(9) 0.0418(4) Uani 1 1 d . . . . .
N1 N 0.4386(2) 0.37351(11) 0.41586(10) 0.0413(4) Uani 1 1 d . . . . .
H1 H 0.371497 0.342976 0.434467 0.050 Uiso 1 1 d R U . . .
C1 C 0.9131(2) 0.17211(12) 0.57816(16) 0.0461(5) Uani 1 1 d . . . . .
H1A H 0.970187 0.146032 0.539883 0.055 Uiso 1 1 calc R U . . .
C2 C 0.9516(2) 0.17092(13) 0.65968(17) 0.0510(6) Uani 1 1 d . . . . .
H2 H 1.036353 0.144013 0.678037 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8670(3) 0.20896(13) 0.71568(15) 0.0469(5) Uani 1 1 d . . . . .
H3 H 0.894227 0.206951 0.771946 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7441(2) 0.24959(11) 0.69072(13) 0.0382(4) Uani 1 1 d . . . . .
H4 H 0.687502 0.275778 0.729128 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7053(2) 0.25120(10) 0.60815(12) 0.0327(4) Uani 1 1 d . . . . .
C6 C 0.7888(2) 0.21235(11) 0.55272(13) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.7271(2) 0.22237(11) 0.46958(13) 0.0376(5) Uani 1 1 d . . . . .
C8 C 0.5839(2) 0.26960(11) 0.47580(11) 0.0339(4) Uani 1 1 d . . . . .
C9 C 0.5790(2) 0.29274(11) 0.56635(11) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.511307 0.325923 0.590585 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4561(2) 0.21609(12) 0.45311(12) 0.0364(4) Uani 1 1 d . . . . .
C11 C 0.3398(2) 0.15061(11) 0.33645(11) 0.0314(4) Uani 1 1 d . . . . .
C12 C 0.3664(2) 0.07131(11) 0.37010(12) 0.0346(4) Uani 1 1 d . . . . .
H12A H 0.349175 0.070488 0.429257 0.042 Uiso 1 1 calc R U . . .
H12B H 0.468875 0.056019 0.361778 0.042 Uiso 1 1 calc R U . . .
C13 C 0.2612(2) 0.01604(11) 0.32540(13) 0.0368(4) Uani 1 1 d . . . . .
H13 H 0.276047 -0.036202 0.347669 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2907(2) 0.01636(12) 0.23495(13) 0.0394(5) Uani 1 1 d . . . . .
H14A H 0.223588 -0.019389 0.206125 0.047 Uiso 1 1 calc R U . . .
H14B H 0.392295 -0.000328 0.226362 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2681(2) 0.09623(12) 0.20065(12) 0.0362(4) Uani 1 1 d . . . . .
H15 H 0.288889 0.096545 0.141298 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3719(2) 0.15125(11) 0.24618(12) 0.0349(4) Uani 1 1 d . . . . .
H16A H 0.474591 0.135889 0.238474 0.042 Uiso 1 1 calc R U . . .
H16B H 0.358481 0.203042 0.224088 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1833(2) 0.17649(11) 0.34855(12) 0.0352(4) Uani 1 1 d . . . . .
H17A H 0.168988 0.228229 0.326456 0.042 Uiso 1 1 calc R U . . .
H17B H 0.162849 0.177452 0.407327 0.042 Uiso 1 1 calc R U . . .
C18 C 0.0790(2) 0.12091(12) 0.30389(13) 0.0368(4) Uani 1 1 d . . . . .
H18 H -0.024452 0.136709 0.311938 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1096(2) 0.12109(12) 0.21276(13) 0.0387(5) Uani 1 1 d . . . . .
H19A H 0.093985 0.172557 0.190191 0.046 Uiso 1 1 calc R U . . .
H19B H 0.041660 0.085979 0.183597 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1032(2) 0.04128(11) 0.33831(14) 0.0381(5) Uani 1 1 d . . . . .
H20A H 0.034653 0.005449 0.310722 0.046 Uiso 1 1 calc R U . . .
H20B H 0.083642 0.041041 0.397194 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5807(2) 0.33693(11) 0.41574(12) 0.0360(4) Uani 1 1 d . . . . .
H21 H 0.596709 0.317012 0.359769 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7017(3) 0.39384(13) 0.43730(13) 0.0449(5) Uani 1 1 d D U . . .
C25 C 0.3887(2) 0.41004(11) 0.34335(12) 0.0344(4) Uani 1 1 d . . . . .
C26 C 0.3983(2) 0.37661(11) 0.26732(12) 0.0354(4) Uani 1 1 d . . . . .
H26 H 0.438755 0.327274 0.263179 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3494(2) 0.41420(11) 0.19682(12) 0.0335(4) Uani 1 1 d . . . . .
H27 H 0.358129 0.391026 0.145033 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2882(2) 0.48556(11) 0.20303(12) 0.0324(4) Uani 1 1 d . . . . .
C29 C 0.2738(2) 0.51818(12) 0.27914(13) 0.0377(5) Uani 1 1 d . . . . .
H29 H 0.228809 0.566428 0.283564 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3241(2) 0.48126(12) 0.34821(13) 0.0380(5) Uani 1 1 d . . . . .
H30 H 0.314588 0.504572 0.399865 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2547(3) 0.49847(14) 0.05991(13) 0.0474(5) Uani 1 1 d . . . . .
H31A H 0.218697 0.534990 0.019031 0.071 Uiso 1 1 calc R U . . .
H31B H 0.197485 0.451669 0.055104 0.071 Uiso 1 1 calc R U . . .
H31C H 0.357845 0.487332 0.051061 0.071 Uiso 1 1 calc R U . . .
O5 O 0.8234(6) 0.3665(3) 0.4439(3) 0.0316(11) Uani 0.416(9) 1 d D U P A 1
C23 C 0.9774(7) 0.4039(4) 0.4185(5) 0.0502(19) Uani 0.416(9) 1 d D U P A 1
H23A H 1.013713 0.382814 0.367144 0.060 Uiso 0.416(9) 1 calc R U P A 1
H23B H 0.973155 0.459846 0.415406 0.060 Uiso 0.416(9) 1 calc R U P A 1
C24 C 1.0610(18) 0.3765(11) 0.4911(12) 0.074(5) Uani 0.416(9) 1 d D U P A 1
H24A H 1.081254 0.322350 0.485207 0.111 Uiso 0.416(9) 1 calc R U P A 1
H24B H 1.003866 0.384764 0.539712 0.111 Uiso 0.416(9) 1 calc R U P A 1
H24C H 1.153504 0.404365 0.496665 0.111 Uiso 0.416(9) 1 calc R U P A 1
O5A O 0.8379(5) 0.3626(3) 0.4087(4) 0.0515(12) Uani 0.584(9) 1 d D U P A 2
C23A C 0.9463(4) 0.4141(2) 0.4672(4) 0.0466(14) Uani 0.584(9) 1 d D U P A 2
H23C H 0.971359 0.462689 0.440949 0.056 Uiso 0.584(9) 1 calc R U P A 2
H23D H 0.903444 0.424243 0.520608 0.056 Uiso 0.584(9) 1 calc R U P A 2
C24A C 1.0729(10) 0.3634(8) 0.4746(9) 0.064(3) Uani 0.584(9) 1 d D U P A 2
H24D H 1.094555 0.342945 0.420941 0.096 Uiso 0.584(9) 1 calc R U P A 2
H24E H 1.050931 0.321680 0.511624 0.096 Uiso 0.584(9) 1 calc R U P A 2
H24F H 1.157698 0.391665 0.496362 0.096 Uiso 0.584(9) 1 calc R U P A 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 1.194(2) . ?
O2 C10 1.203(2) . ?
O3 C10 1.332(2) . ?
O3 C11 1.482(2) . ?
O4 C22 1.203(3) . ?
O6 C28 1.371(2) . ?
O6 C31 1.413(3) . ?
N1 H1 0.8799 . ?
N1 C21 1.452(3) . ?
N1 C25 1.417(3) . ?
C1 H1A 0.9500 . ?
C1 C2 1.373(4) . ?
C1 C6 1.394(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(3) . ?
C5 C6 1.390(3) . ?
C5 C9 1.513(3) . ?
C6 C7 1.471(3) . ?
C7 C8 1.560(3) . ?
C8 C9 1.545(3) . ?
C8 C10 1.539(3) . ?
C8 C21 1.545(3) . ?
C9 H9 0.9500 . ?
C11 C12 1.522(3) . ?
C11 C16 1.522(3) . ?
C11 C17 1.523(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.540(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.520(3) . ?
C13 C20 1.534(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.530(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.536(3) . ?
C15 C19 1.535(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(3) . ?
C18 H18 1.0000 . ?
C18 C19 1.533(3) . ?
C18 C20 1.529(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(3) . ?
C22 O5 1.215(6) . ?
C22 O5A 1.455(6) . ?
C25 C26 1.387(3) . ?
C25 C30 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O5 C23 1.624(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.477(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O5A C23A 1.635(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.466(10) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O3 C11 121.05(14) . . ?
C28 O6 C31 116.83(16) . . ?
C21 N1 H1 111.3 . . ?
C25 N1 H1 111.2 . . ?
C25 N1 C21 117.68(17) . . ?
C2 C1 H1A 120.7 . . ?
C2 C1 C6 118.7(2) . . ?
C6 C1 H1A 120.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C9 128.19(18) . . ?
C6 C5 C4 120.08(19) . . ?
C6 C5 C9 111.72(17) . . ?
C1 C6 C7 128.6(2) . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 C7 110.31(18) . . ?
O1 C7 C6 128.6(2) . . ?
O1 C7 C8 123.9(2) . . ?
C6 C7 C8 107.47(16) . . ?
C9 C8 C7 104.85(16) . . ?
C10 C8 C7 106.80(16) . . ?
C10 C8 C9 110.44(16) . . ?
C10 C8 C21 108.66(16) . . ?
C21 C8 C7 111.54(16) . . ?
C21 C8 C9 114.28(16) . . ?
C5 C9 C8 105.21(16) . . ?
C5 C9 H9 127.4 . . ?
C8 C9 H9 127.4 . . ?
O2 C10 O3 126.27(18) . . ?
O2 C10 C8 122.95(18) . . ?
O3 C10 C8 110.71(16) . . ?
O3 C11 C12 110.61(15) . . ?
O3 C11 C16 104.03(14) . . ?
O3 C11 C17 111.40(15) . . ?
C12 C11 C16 109.09(16) . . ?
C12 C11 C17 111.61(15) . . ?
C16 C11 C17 109.81(16) . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C11 C12 C13 108.65(16) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C12 C13 H13 109.6 . . ?
C14 C13 C12 109.58(16) . . ?
C14 C13 H13 109.6 . . ?
C14 C13 C20 109.51(17) . . ?
C20 C13 C12 109.08(16) . . ?
C20 C13 H13 109.6 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C13 C14 C15 109.71(16) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15 109.7 . . ?
C14 C15 C16 109.27(17) . . ?
C14 C15 C19 109.41(17) . . ?
C16 C15 H15 109.7 . . ?
C19 C15 H15 109.7 . . ?
C19 C15 C16 109.14(16) . . ?
C11 C16 C15 109.45(15) . . ?
C11 C16 H16A 109.8 . . ?
C11 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C11 C17 H17A 110.0 . . ?
C11 C17 H17B 110.0 . . ?
C11 C17 C18 108.50(15) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C17 C18 H18 109.5 . . ?
C19 C18 C17 109.51(16) . . ?
C19 C18 H18 109.5 . . ?
C20 C18 C17 109.31(17) . . ?
C20 C18 H18 109.5 . . ?
C20 C18 C19 109.53(17) . . ?
C15 C19 H19A 109.8 . . ?
C15 C19 H19B 109.8 . . ?
C18 C19 C15 109.32(16) . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C13 C20 H20A 109.7 . . ?
C13 C20 H20B 109.7 . . ?
C18 C20 C13 109.97(16) . . ?
C18 C20 H20A 109.7 . . ?
C18 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C8 109.81(16) . . ?
N1 C21 H21 108.5 . . ?
N1 C21 C22 110.44(18) . . ?
C8 C21 H21 108.5 . . ?
C22 C21 C8 111.11(16) . . ?
C22 C21 H21 108.5 . . ?
O4 C22 C21 124.6(2) . . ?
O4 C22 O5 119.2(3) . . ?
O4 C22 O5A 127.3(3) . . ?
O5 C22 C21 114.5(3) . . ?
O5A C22 C21 107.3(2) . . ?
C26 C25 N1 122.36(19) . . ?
C26 C25 C30 118.39(19) . . ?
C30 C25 N1 119.23(18) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.14(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.40(18) . . ?
C28 C27 H27 120.3 . . ?
O6 C28 C27 125.18(18) . . ?
O6 C28 C29 115.12(17) . . ?
C27 C28 C29 119.70(18) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.54(19) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.78(19) . . ?
C29 C30 H30 119.6 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 O5 C23 128.1(5) . . ?
O5 C23 H23A 112.7 . . ?
O5 C23 H23B 112.7 . . ?
H23A C23 H23B 110.2 . . ?
C24 C23 O5 95.2(9) . . ?
C24 C23 H23A 112.7 . . ?
C24 C23 H23B 112.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 O5A C23A 96.2(4) . . ?
O5A C23A H23C 111.8 . . ?
O5A C23A H23D 111.8 . . ?
H23C C23A H23D 109.5 . . ?
C24A C23A O5A 99.9(6) . . ?
C24A C23A H23C 111.8 . . ?
C24A C23A H23D 111.8 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
O1 C7 C8 C9 -174.12(19) . . . . ?
O1 C7 C8 C10 68.7(2) . . . . ?
O1 C7 C8 C21 -49.9(3) . . . . ?
O3 C11 C12 C13 -175.42(14) . . . . ?
O3 C11 C16 C15 179.56(15) . . . . ?
O3 C11 C17 C18 175.87(15) . . . . ?
O4 C22 O5 C23 -49.9(8) . . . . ?
O4 C22 O5A C23A 30.1(5) . . . . ?
O6 C28 C29 C30 -177.00(17) . . . . ?
N1 C21 C22 O4 10.2(3) . . . . ?
N1 C21 C22 O5 175.3(3) . . . . ?
N1 C21 C22 O5A -160.2(3) . . . . ?
N1 C25 C26 C27 -179.42(18) . . . . ?
N1 C25 C30 C29 -179.68(18) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1 C6 C7 O1 -2.0(4) . . . . ?
C1 C6 C7 C8 177.70(19) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C7 179.4(2) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C3 C4 C5 C9 -178.45(19) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C4 C5 C6 C7 -179.91(17) . . . . ?
C4 C5 C9 C8 -176.31(18) . . . . ?
C5 C6 C7 O1 176.9(2) . . . . ?
C5 C6 C7 C8 -3.3(2) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C9 C8 4.9(2) . . . . ?
C6 C7 C8 C9 6.1(2) . . . . ?
C6 C7 C8 C10 -111.10(17) . . . . ?
C6 C7 C8 C21 130.31(16) . . . . ?
C7 C8 C9 C5 -6.48(19) . . . . ?
C7 C8 C10 O2 101.3(2) . . . . ?
C7 C8 C10 O3 -75.7(2) . . . . ?
C7 C8 C21 N1 172.73(15) . . . . ?
C7 C8 C21 C22 -64.8(2) . . . . ?
C8 C21 C22 O4 -111.9(2) . . . . ?
C8 C21 C22 O5 53.2(4) . . . . ?
C8 C21 C22 O5A 77.7(3) . . . . ?
C9 C5 C6 C1 178.06(18) . . . . ?
C9 C5 C6 C7 -1.0(2) . . . . ?
C9 C8 C10 O2 -12.1(3) . . . . ?
C9 C8 C10 O3 170.81(17) . . . . ?
C9 C8 C21 N1 -68.6(2) . . . . ?
C9 C8 C21 C22 53.9(2) . . . . ?
C10 O3 C11 C12 -59.4(2) . . . . ?
C10 O3 C11 C16 -176.43(17) . . . . ?
C10 O3 C11 C17 65.3(2) . . . . ?
C10 C8 C9 C5 108.22(18) . . . . ?
C10 C8 C21 N1 55.3(2) . . . . ?
C10 C8 C21 C22 177.73(18) . . . . ?
C11 O3 C10 O2 -1.8(3) . . . . ?
C11 O3 C10 C8 175.13(16) . . . . ?
C11 C12 C13 C14 60.9(2) . . . . ?
C11 C12 C13 C20 -59.0(2) . . . . ?
C11 C17 C18 C19 -60.8(2) . . . . ?
C11 C17 C18 C20 59.2(2) . . . . ?
C12 C11 C16 C15 61.5(2) . . . . ?
C12 C11 C17 C18 -59.9(2) . . . . ?
C12 C13 C14 C15 -59.7(2) . . . . ?
C12 C13 C20 C18 60.5(2) . . . . ?
C13 C14 C15 C16 59.0(2) . . . . ?
C13 C14 C15 C19 -60.4(2) . . . . ?
C14 C13 C20 C18 -59.4(2) . . . . ?
C14 C15 C16 C11 -59.8(2) . . . . ?
C14 C15 C19 C18 60.0(2) . . . . ?
C16 C11 C12 C13 -61.6(2) . . . . ?
C16 C11 C17 C18 61.2(2) . . . . ?
C16 C15 C19 C18 -59.5(2) . . . . ?
C17 C11 C12 C13 60.0(2) . . . . ?
C17 C11 C16 C15 -61.1(2) . . . . ?
C17 C18 C19 C15 60.4(2) . . . . ?
C17 C18 C20 C13 -60.7(2) . . . . ?
C19 C15 C16 C11 59.8(2) . . . . ?
C19 C18 C20 C13 59.3(2) . . . . ?
C20 C13 C14 C15 59.9(2) . . . . ?
C20 C18 C19 C15 -59.5(2) . . . . ?
C21 N1 C25 C26 45.7(3) . . . . ?
C21 N1 C25 C30 -136.12(19) . . . . ?
C21 C8 C9 C5 -128.91(17) . . . . ?
C21 C8 C10 O2 -138.2(2) . . . . ?
C21 C8 C10 O3 44.7(2) . . . . ?
C21 C22 O5 C23 144.2(6) . . . . ?
C21 C22 O5A C23A -159.8(3) . . . . ?
C22 O5 C23 C24 139.3(10) . . . . ?
C22 O5A C23A C24A 152.5(6) . . . . ?
C25 N1 C21 C8 -151.02(17) . . . . ?
C25 N1 C21 C22 86.1(2) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C25 C30 C29 -1.4(3) . . . . ?
C26 C27 C28 O6 177.85(18) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C28 C29 C30 2.1(3) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C30 C25 C26 C27 2.3(3) . . . . ?
C31 O6 C28 C27 0.3(3) . . . . ?
C31 O6 C28 C29 179.30(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
