# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2246207'
loop_
_audit_author_name
_audit_author_address
'Shiyao Li'
;South of China
China
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(H2 O), C48 H48 N4 O8, 2(C H4 O)'
_chemical_formula_sum            'C50 H64 N4 O14'
_chemical_formula_weight         945.05
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.483(2)
_cell_length_b                   10.987(3)
_cell_length_c                   12.790(3)
_cell_angle_alpha                68.707(7)
_cell_angle_beta                 82.307(7)
_cell_angle_gamma                73.621(7)
_cell_volume                     1190.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6831
_cell_measurement_temperature    214.56
_cell_measurement_theta_max      27.601
_cell_measurement_theta_min      2.630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1488 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.9132.
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    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18603
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.630
_diffrn_ambient_temperature      214.56
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                2891
_reflns_number_total             4061
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.8727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1482
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-C26
 1.4 with sigma of 0.02
 O9-C27
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) = Uanis(O6)
4. Others
 Fixed Sof: O6(0.75) H6(0.75) C25(0.75) H25A(0.75) H25B(0.75) H25C(0.75)
 O8(0.15) H8A(0.15) C26(0.15) H26A(0.15) H26B(0.15) H26C(0.15) O9(0.1) H9A(0.1)
 C27(0.1) H27A(0.1) H27B(0.1) H27C(0.1)
5.a Free rotating group:
 O5(H5A,H5B), O7(H7A,H7B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C1(H1A,H1B), C12(H12A,H12B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C18(H18), C20(H20), C4(H4), C22(H22), C5(H5), C9(H9),
 C19(H19), C8(H8)
5.d Tetrahedral OH refined with riding coordinates:
 O8(H8A)
5.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
5.f Idealised tetrahedral OH refined as rotating group:
 O6(H6), O9(H9A)
;
_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
O5 O 0.7453(2) 0.13648(18) 0.46459(14) 0.0262(4) Uani 1 1 d G . . . .
H5A H 0.755608 0.050714 0.493219 0.039 Uiso 1 1 d G U . . .
H5B H 0.701236 0.173709 0.512866 0.039 Uiso 1 1 d G U . . .
O4 O 0.24646(18) 0.13737(17) 0.41730(14) 0.0256(4) Uani 1 1 d . . . . .
O1 O 0.19327(18) 1.01631(19) -0.23346(14) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.88556(19) 0.67124(19) 0.12735(14) 0.0305(5) Uani 1 1 d . . . . .
O3 O 0.39418(19) 0.75317(17) 0.37686(14) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.4788(2) 0.1544(2) 0.35647(16) 0.0198(5) Uani 1 1 d . . . . .
H2 H 0.543920 0.199397 0.348963 0.024 Uiso 1 1 calc R U . . .
N1 N 0.5299(2) 0.6409(2) 0.26724(16) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.551936 0.569149 0.248200 0.026 Uiso 1 1 calc R U . . .
C17 C 0.3623(2) 0.5342(2) 0.41064(18) 0.0161(5) Uani 1 1 d . . . . .
C18 C 0.2567(3) 0.5471(2) 0.49562(19) 0.0207(5) Uani 1 1 d . . . . .
H18 H 0.234474 0.624662 0.516004 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3481(3) 0.1949(2) 0.40336(18) 0.0184(5) Uani 1 1 d . . . . .
C21 C 0.3224(2) 0.3168(2) 0.43666(18) 0.0177(5) Uani 1 1 d . . . . .
C16 C 0.4312(2) 0.6502(2) 0.35103(18) 0.0171(5) Uani 1 1 d . . . . .
C20 C 0.2158(3) 0.3324(2) 0.52020(19) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.165179 0.265052 0.556270 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5567(3) 0.8566(2) -0.11175(19) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.8152(3) 0.7580(2) -0.06835(19) 0.0217(5) Uani 1 1 d . . . . .
H4 H 0.913619 0.732780 -0.092725 0.026 Uiso 1 1 calc R U . . .
O6 O 0.6894(3) 0.4030(3) 0.2161(3) 0.0385(8) Uani 0.75 1 d . . P A 1
H6 H 0.778673 0.384647 0.226485 0.058 Uiso 0.75 1 calc R U P A 1
C2 C 0.6357(3) 0.7673(2) 0.08483(19) 0.0197(5) Uani 1 1 d . . . . .
C22 C 0.3959(2) 0.4179(2) 0.38221(18) 0.0172(5) Uani 1 1 d . . . . .
H22 H 0.468409 0.407440 0.326130 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4428(3) 0.9214(2) -0.19147(18) 0.0179(5) Uani 1 1 d . . . . .
C7 C 0.5219(3) 0.8280(2) 0.00558(19) 0.0183(5) Uani 1 1 d . . . . .
C5 C 0.7066(3) 0.8203(2) -0.14539(19) 0.0197(5) Uani 1 1 d . . . . .
H5 H 0.732323 0.839395 -0.222197 0.024 Uiso 1 1 calc R U . . .
C10 C 0.2983(3) 0.9539(2) -0.1537(2) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.2637(3) 0.9261(2) -0.0378(2) 0.0239(6) Uani 1 1 d . . . . .
H9 H 0.165136 0.949752 -0.013237 0.029 Uiso 1 1 calc R U . . .
C24 C 0.5202(3) 0.0388(2) 0.31657(19) 0.0199(5) Uani 1 1 d . . . . .
H24A H 0.438799 -0.004757 0.333674 0.024 Uiso 1 1 calc R U . . .
H24B H 0.605561 -0.027181 0.357337 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7800(3) 0.7315(2) 0.04724(19) 0.0217(5) Uani 1 1 d . . . . .
C19 C 0.1840(3) 0.4461(3) 0.5504(2) 0.0234(6) Uani 1 1 d . . . . .
H19 H 0.113389 0.455247 0.607951 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6011(3) 0.7510(2) 0.20723(19) 0.0223(5) Uani 1 1 d . . . . .
H1A H 0.692653 0.733553 0.243951 0.027 Uiso 1 1 calc R U . . .
H1B H 0.536535 0.835663 0.212661 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3712(3) 0.8656(2) 0.0390(2) 0.0221(5) Uani 1 1 d . . . . .
H8 H 0.345377 0.848405 0.115652 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0416(3) 1.0345(3) -0.1982(2) 0.0396(7) Uani 1 1 d . . . . .
H12A H 0.014168 1.099454 -0.158356 0.048 Uiso 1 1 calc R U . . .
H12B H 0.023439 0.948530 -0.147336 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0345(3) 0.6298(3) 0.0921(2) 0.0403(7) Uani 1 1 d . . . . .
H14A H 1.067765 0.708234 0.040656 0.048 Uiso 1 1 calc R U . . .
H14B H 1.043828 0.566208 0.052696 0.048 Uiso 1 1 calc R U . . .
C13 C -0.0475(3) 1.0860(3) -0.3010(2) 0.0423(8) Uani 1 1 d . . . . .
H13A H -0.032190 1.173064 -0.349158 0.064 Uiso 1 1 calc R U . . .
H13B H -0.150861 1.095651 -0.279102 0.064 Uiso 1 1 calc R U . . .
H13C H -0.016870 1.022706 -0.341354 0.064 Uiso 1 1 calc R U . . .
C15 C 1.1267(3) 0.5635(4) 0.1941(3) 0.0515(9) Uani 1 1 d . . . . .
H15A H 1.228816 0.534544 0.171468 0.077 Uiso 1 1 calc R U . . .
H15B H 1.093399 0.485859 0.244360 0.077 Uiso 1 1 calc R U . . .
H15C H 1.117432 0.627369 0.232264 0.077 Uiso 1 1 calc R U . . .
C25 C 0.6692(7) 0.4104(6) 0.1059(4) 0.0599(14) Uani 0.75 1 d . U P A 1
H25A H 0.707012 0.483167 0.051668 0.090 Uiso 0.75 1 calc R U P A 1
H25B H 0.565250 0.427338 0.094938 0.090 Uiso 0.75 1 calc R U P A 1
H25C H 0.721616 0.325668 0.095581 0.090 Uiso 0.75 1 calc R U P A 1
O7 O 0.9538(3) 0.2526(3) 0.3242(2) 0.0687(8) Uani 1 1 d G . . B 1
H7A H 0.890269 0.205763 0.352201 0.103 Uiso 1 1 d G U . B 1
H7B H 0.998042 0.245727 0.381328 0.103 Uiso 1 1 d G U . B 1
O8 O 0.5857(15) 0.4309(13) 0.1545(12) 0.0385(8) Uani 0.15 1 d D . P A -1
H8A H 0.669162 0.378995 0.165773 0.058 Uiso 0.15 1 calc R U P A -1
C26 C 0.547(4) 0.458(4) 0.046(2) 0.108(12) Uani 0.15 1 d D U P A -1
H26A H 0.592562 0.526801 -0.006015 0.162 Uiso 0.15 1 calc R U P A -1
H26B H 0.441215 0.489556 0.040811 0.162 Uiso 0.15 1 calc R U P A -1
H26C H 0.581240 0.376164 0.027136 0.162 Uiso 0.15 1 calc R U P A -1
O9 O 0.878(2) 0.392(2) 0.1791(15) 0.037(5) Uani 0.1 1 d D . P C 2
H9A H 0.873037 0.453209 0.203858 0.056 Uiso 0.1 1 calc R U P C 2
C27 C 0.737(3) 0.380(4) 0.175(4) 0.048(10) Uani 0.1 1 d D U P C 2
H27A H 0.708540 0.415250 0.097297 0.072 Uiso 0.1 1 calc R U P C 2
H27B H 0.668775 0.430549 0.216949 0.072 Uiso 0.1 1 calc R U P C 2
H27C H 0.735859 0.285556 0.207237 0.072 Uiso 0.1 1 calc R U P C 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
O5 H5A 0.8595 . ?
O5 H5B 0.8610 . ?
O4 C23 1.255(3) . ?
O1 C10 1.372(3) . ?
O1 C12 1.429(3) . ?
O2 C3 1.378(3) . ?
O2 C14 1.422(3) . ?
O3 C16 1.237(3) . ?
N2 H2 0.8700 . ?
N2 C23 1.333(3) . ?
N2 C24 1.471(3) . ?
N1 H1 0.8700 . ?
N1 C16 1.338(3) . ?
N1 C1 1.469(3) . ?
C17 C18 1.395(3) . ?
C17 C16 1.505(3) . ?
C17 C22 1.394(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.391(3) . ?
C23 C21 1.497(3) . ?
C21 C20 1.392(3) . ?
C21 C22 1.396(3) . ?
C20 H20 0.9400 . ?
C20 C19 1.382(3) . ?
C6 C11 1.431(3) . ?
C6 C7 1.429(3) . ?
C6 C5 1.416(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(3) . ?
C4 C3 1.411(3) . ?
O6 H6 0.8300 . ?
O6 C25 1.418(6) . ?
O6 O8 1.242(14) . ?
C2 C7 1.426(3) . ?
C2 C3 1.384(3) . ?
C2 C1 1.511(3) . ?
C22 H22 0.9400 . ?
C11 C10 1.382(3) . ?
C11 C24 1.517(3) 2_665 ?
C7 C8 1.424(3) . ?
C5 H5 0.9400 . ?
C10 C9 1.413(3) . ?
C9 H9 0.9400 . ?
C9 C8 1.363(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C19 H19 0.9400 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C8 H8 0.9400 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 C13 1.500(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 C15 1.500(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 O8 0.967(13) . ?
C25 C26 1.34(3) . ?
O7 H7A 0.8595 . ?
O7 H7B 0.8601 . ?
O8 H8A 0.8300 . ?
O8 C26 1.387(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
O9 H9A 0.8300 . ?
O9 C27 1.386(19) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?

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
H5A O5 H5B 109.5 . . ?
C10 O1 C12 118.99(19) . . ?
C3 O2 C14 118.48(19) . . ?
C23 N2 H2 117.8 . . ?
C23 N2 C24 124.4(2) . . ?
C24 N2 H2 117.8 . . ?
C16 N1 H1 119.8 . . ?
C16 N1 C1 120.4(2) . . ?
C1 N1 H1 119.8 . . ?
C18 C17 C16 117.7(2) . . ?
C22 C17 C18 119.3(2) . . ?
C22 C17 C16 123.0(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
O4 C23 N2 122.7(2) . . ?
O4 C23 C21 119.6(2) . . ?
N2 C23 C21 117.6(2) . . ?
C20 C21 C23 118.4(2) . . ?
C20 C21 C22 119.6(2) . . ?
C22 C21 C23 121.9(2) . . ?
O3 C16 N1 120.9(2) . . ?
O3 C16 C17 120.6(2) . . ?
N1 C16 C17 118.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C7 C6 C11 120.4(2) . . ?
C5 C6 C11 121.8(2) . . ?
C5 C6 C7 117.7(2) . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C25 O6 H6 109.5 . . ?
O8 O6 H6 151.3 . . ?
O8 O6 C25 42.0(6) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C7 119.2(2) . . ?
C3 C2 C1 120.1(2) . . ?
C17 C22 C21 120.3(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C6 C11 C24 120.7(2) . 2_665 ?
C10 C11 C6 119.3(2) . . ?
C10 C11 C24 119.9(2) . 2_665 ?
C2 C7 C6 120.5(2) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 C2 121.9(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
O1 C10 C11 117.1(2) . . ?
O1 C10 C9 122.6(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
N2 C24 C11 112.98(19) . 2_665 ?
N2 C24 H24A 109.0 . . ?
N2 C24 H24B 109.0 . . ?
C11 C24 H24A 109.0 2_665 . ?
C11 C24 H24B 109.0 2_665 . ?
H24A C24 H24B 107.8 . . ?
O2 C3 C4 122.4(2) . . ?
O2 C3 C2 116.9(2) . . ?
C2 C3 C4 120.7(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
N1 C1 C2 113.20(19) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
O1 C12 H12A 110.1 . . ?
O1 C12 H12B 110.1 . . ?
O1 C12 C13 107.8(2) . . ?
H12A C12 H12B 108.5 . . ?
C13 C12 H12A 110.1 . . ?
C13 C12 H12B 110.1 . . ?
O2 C14 H14A 110.0 . . ?
O2 C14 H14B 110.0 . . ?
O2 C14 C15 108.4(2) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C25 O6 59.3(9) . . ?
O8 C25 H25A 119.6 . . ?
O8 C25 H25B 50.6 . . ?
O8 C25 H25C 130.7 . . ?
O8 C25 C26 71.7(16) . . ?
C26 C25 O6 130.5(15) . . ?
C26 C25 H25A 88.1 . . ?
C26 C25 H25B 24.7 . . ?
C26 C25 H25C 106.9 . . ?
H7A O7 H7B 104.6 . . ?
O6 O8 H8A 42.2 . . ?
O6 O8 C26 145(2) . . ?
C25 O8 O6 78.8(10) . . ?
C25 O8 H8A 46.3 . . ?
C25 O8 C26 66.8(19) . . ?
C26 O8 H8A 109.5 . . ?
C25 C26 O8 41.5(9) . . ?
C25 C26 H26A 87.6 . . ?
C25 C26 H26B 150.9 . . ?
C25 C26 H26C 85.2 . . ?
O8 C26 H26A 109.5 . . ?
O8 C26 H26B 109.5 . . ?
O8 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O9 H9A 109.5 . . ?
O9 C27 H27A 109.5 . . ?
O9 C27 H27B 109.5 . . ?
O9 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O4 C23 C21 C20 25.6(3) . . . . ?
O4 C23 C21 C22 -150.7(2) . . . . ?
O1 C10 C9 C8 -179.1(2) . . . . ?
N2 C23 C21 C20 -156.3(2) . . . . ?
N2 C23 C21 C22 27.3(3) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C17 C16 O3 -0.4(3) . . . . ?
C18 C17 C16 N1 -178.2(2) . . . . ?
C18 C17 C22 C21 1.3(3) . . . . ?
C23 N2 C24 C11 118.5(2) . . . 2_665 ?
C23 C21 C20 C19 -177.3(2) . . . . ?
C23 C21 C22 C17 175.9(2) . . . . ?
C21 C20 C19 C18 1.3(4) . . . . ?
C16 N1 C1 C2 -147.1(2) . . . . ?
C16 C17 C18 C19 177.1(2) . . . . ?
C16 C17 C22 C21 -176.6(2) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C6 C11 C10 O1 179.8(2) . . . . ?
C6 C11 C10 C9 1.4(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
O6 C25 O8 C26 173(2) . . . . ?
O6 C25 C26 O8 -8(2) . . . . ?
O6 O8 C26 C25 12(3) . . . . ?
C2 C7 C8 C9 178.6(2) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
C22 C17 C16 O3 177.6(2) . . . . ?
C22 C17 C16 N1 -0.3(3) . . . . ?
C22 C21 C20 C19 -0.9(3) . . . . ?
C11 C6 C7 C2 -178.0(2) . . . . ?
C11 C6 C7 C8 0.3(3) . . . . ?
C11 C6 C5 C4 -179.9(2) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
C7 C6 C11 C24 175.6(2) . . . 2_665 ?
C7 C6 C5 C4 0.9(3) . . . . ?
C7 C2 C3 O2 -179.0(2) . . . . ?
C7 C2 C3 C4 1.8(3) . . . . ?
C7 C2 C1 N1 75.4(3) . . . . ?
C5 C6 C11 C10 179.7(2) . . . . ?
C5 C6 C11 C24 -3.6(3) . . . 2_665 ?
C5 C6 C7 C2 1.2(3) . . . . ?
C5 C6 C7 C8 179.5(2) . . . . ?
C5 C4 C3 O2 -178.9(2) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C10 O1 C12 C13 -172.0(2) . . . . ?
C10 C9 C8 C7 -0.1(4) . . . . ?
C24 N2 C23 O4 -0.5(3) . . . . ?
C24 N2 C23 C21 -178.4(2) . . . . ?
C24 C11 C10 O1 3.0(3) 2_665 . . . ?
C24 C11 C10 C9 -175.4(2) 2_665 . . . ?
C3 O2 C14 C15 -178.1(2) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C3 C2 C7 C6 -2.6(3) . . . . ?
C3 C2 C7 C8 179.2(2) . . . . ?
C3 C2 C1 N1 -108.8(3) . . . . ?
C1 N1 C16 O3 2.7(3) . . . . ?
C1 N1 C16 C17 -179.5(2) . . . . ?
C1 C2 C7 C6 173.2(2) . . . . ?
C1 C2 C7 C8 -5.0(3) . . . . ?
C1 C2 C3 O2 5.2(3) . . . . ?
C1 C2 C3 C4 -174.0(2) . . . . ?
C12 O1 C10 C11 171.2(2) . . . . ?
C12 O1 C10 C9 -10.4(4) . . . . ?
C14 O2 C3 C4 -2.4(4) . . . . ?
C14 O2 C3 C2 178.4(2) . . . . ?
C25 O6 O8 C26 -11(3) . . . . ?
O8 O6 C25 C26 9(2) . . . . ?
C26 C25 O8 O6 -173(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2246208'
loop_
_audit_author_name
_audit_author_address
'Shiyao Li'
;University of South China
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 N4 O8, 4(C4 H9 N O)'
_chemical_formula_sum            'C64 H84 N8 O12'
_chemical_formula_weight         1157.39
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4061(7)
_cell_length_b                   11.5234(8)
_cell_length_c                   13.0536(9)
_cell_angle_alpha                84.464(3)
_cell_angle_beta                 65.455(3)
_cell_angle_gamma                74.125(3)
_cell_volume                     1500.87(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      52.98
_cell_measurement_theta_min      3.24
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.7013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0833 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9344.
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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27092
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.112
_diffrn_reflns_theta_max         53.112
_diffrn_reflns_theta_min         3.239
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3578
_reflns_number_total             5325
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.096
_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)+(0.0865P)²+0.0987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1566
_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
 C34-C33
 1.58 with sigma of 0.02
 C34-N5
 1.45 with sigma of 0.02
 C35-N5
 1.48 with sigma of 0.02
 C35-C36
 1.42 with sigma of 0.02
 C33-O7
 1.39 with sigma of 0.02
 C36-O7
 1.54 with sigma of 0.02
 C31-N4
 1.45 with sigma of 0.02
 C29-N4
 1.48 with sigma of 0.02
 C29-C30
 1.42 with sigma of 0.02
 C32-O6
 1.39 with sigma of 0.02
 C30-O6
 1.54 with sigma of 0.02
 C31-C32
 1.58 with sigma of 0.02
 C35-O7
 2.48 with sigma of 0.04
 C34-O7
 2.51 with sigma of 0.04
 C34-C35
 2.4 with sigma of 0.04
 C33-C36
 2.31 with sigma of 0.04
 C31-O6
 2.51 with sigma of 0.04
 C29-O6
 2.48 with sigma of 0.04
 C31-C29
 2.4 with sigma of 0.04
 C32-C30
 2.31 with sigma of 0.04
 C34-C33 \\sim C35-C36
 with sigma of 0.04
 C34-C35 \\sim C33-C36
 with sigma of 0.02
 C31-C29 \\sim C32-C30
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O7 \\sim C36: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O6 \\sim C30: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(C31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N5) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C36) = Uanis(C35)
Uanis(C33) = Uanis(C34)
Uanis(N5) = Uanis(O7)
Uanis(C32) = Uanis(C30)
Uanis(C29) = Uanis(C31)
Uanis(C35) = Uanis(C33)
4. Rigid body (RIGU) restrains
 O7, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O6, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) C36(0.5) H36A(0.5) H36B(0.5) N5(0.5) H5A(0.5) O7(0.5)
 C31(0.5) H31A(0.5) H31B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) C30(0.5) H30A(0.5) H30B(0.5) N4(0.5) H4A(0.5) O6(0.5)
6.a Riding coordinates:
 N5(H5A)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C10(H10A,H10B), C21(H21A,H21B), C23(H23A,H23B), C26(H26A,H26B),
 C28(H28A,H28B), C25(H25A,H25B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,H35B),
  C33(H33A,H33B), C36(H36A,H36B), C31(H31A,H31B), C29(H29A,H29B), C32(H32A,
 H32B), C30(H30A,H30B)
6.c Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C8(H8), C14(H14), C13(H13), C19(H19), C18(H18), C6(H6),
 C4(H4), N3(H3), C5(H5), N4(H4A)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_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
O3 O 0.91844(14) 0.11640(12) 0.33767(11) 0.0269(4) Uani 1 1 d . . . . .
O4 O 0.78646(14) 0.73377(13) 0.60965(11) 0.0285(4) Uani 1 1 d . . . . .
O1 O 0.05360(14) 0.31736(13) 0.84797(11) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.73055(14) 0.06740(14) 0.77618(12) 0.0318(4) Uani 1 1 d . . . . .
N2 N 0.20654(16) 0.27147(14) 0.66895(14) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.291344 0.242894 0.625000 0.025 Uiso 1 1 calc R U . . .
N1 N 0.69689(15) 0.18008(15) 0.63555(13) 0.0216(4) Uani 1 1 d . . . . .
H1 H 0.638872 0.225182 0.610456 0.026 Uiso 1 1 calc R U . . .
O5 O 0.27632(17) 0.65240(18) 0.85733(14) 0.0541(5) Uani 1 1 d . . . . .
C20 C 0.90947(19) 0.23109(19) 0.36654(18) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.85511(19) 0.58885(18) 0.46831(17) 0.0200(5) Uani 1 1 d . . . . .
C17 C 0.87625(19) 0.46878(19) 0.43331(17) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.1692(2) 0.27349(18) 0.78085(17) 0.0217(5) Uani 1 1 d . . . . .
C12 C 0.84872(19) 0.37672(19) 0.51407(17) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.86764(19) 0.25662(19) 0.47957(17) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.6535(2) 0.13105(19) 0.73738(17) 0.0222(5) Uani 1 1 d . . . . .
C3 C 0.2755(2) 0.21926(18) 0.82401(17) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.80462(19) 0.61612(19) 0.58183(17) 0.0218(5) Uani 1 1 d . . . . .
C8 C 0.4115(2) 0.20427(18) 0.75782(17) 0.0209(5) Uani 1 1 d . . . . .
H8 H 0.440756 0.227901 0.681344 0.025 Uiso 1 1 calc R U . . .
C1 C 0.11063(19) 0.31529(19) 0.61781(17) 0.0218(5) Uani 1 1 d . . . . .
H1A H 0.021307 0.348324 0.677942 0.026 Uiso 1 1 calc R U . . .
H1B H 0.105731 0.246355 0.581335 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7766(2) 0.52563(19) 0.66226(18) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.742121 0.545294 0.740118 0.029 Uiso 1 1 calc R U . . .
C7 C 0.5043(2) 0.15459(18) 0.80409(17) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.7983(2) 0.41062(19) 0.62955(17) 0.0228(5) Uani 1 1 d . . . . .
H13 H 0.779389 0.351012 0.685327 0.027 Uiso 1 1 calc R U . . .
C10 C 0.84045(19) 0.15931(19) 0.56525(17) 0.0233(5) Uani 1 1 d . . . . .
H10A H 0.874351 0.079924 0.526101 0.028 Uiso 1 1 calc R U . . .
H10B H 0.888377 0.157696 0.613767 0.028 Uiso 1 1 calc R U . . .
C19 C 0.93888(19) 0.32156(19) 0.28591(17) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.969501 0.302809 0.208280 0.027 Uiso 1 1 calc R U . . .
C18 C 0.92376(19) 0.4355(2) 0.31839(17) 0.0231(5) Uani 1 1 d . . . . .
H18 H 0.945666 0.494447 0.262432 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4611(2) 0.1206(2) 0.91520(17) 0.0290(6) Uani 1 1 d . . . . .
H6 H 0.524271 0.087506 0.946877 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9672(2) 0.08713(19) 0.22032(17) 0.0272(5) Uani 1 1 d . . . . .
H21A H 1.059989 0.094325 0.180209 0.033 Uiso 1 1 calc R U . . .
H21B H 0.911165 0.143283 0.186222 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2331(2) 0.1847(2) 0.93558(18) 0.0293(6) Uani 1 1 d . . . . .
H4 H 0.140626 0.195555 0.980845 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7313(2) 0.7689(2) 0.72667(17) 0.0300(6) Uani 1 1 d . . . . .
H23A H 0.754225 0.843948 0.733142 0.036 Uiso 1 1 calc R U . . .
H23B H 0.771815 0.705060 0.767443 0.036 Uiso 1 1 calc R U . . .
N3 N 0.2559(2) 0.5746(2) 1.07790(18) 0.0595(7) Uani 1 1 d . . . . .
H3 H 0.220384 0.563193 1.150939 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3258(2) 0.1342(2) 0.98138(19) 0.0335(6) Uani 1 1 d . . . . .
H5 H 0.296888 0.109207 1.057439 0.040 Uiso 1 1 calc R U . . .
C22 C 0.9623(2) -0.0398(2) 0.21066(19) 0.0323(6) Uani 1 1 d . . . . .
H22A H 0.989957 -0.060165 0.131380 0.049 Uiso 1 1 calc R U . . .
H22B H 0.871046 -0.047118 0.254206 0.049 Uiso 1 1 calc R U . . .
H22C H 1.022634 -0.095213 0.240061 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5814(2) 0.7893(2) 0.7809(2) 0.0389(6) Uani 1 1 d . . . . .
H24A H 0.540772 0.853635 0.741806 0.058 Uiso 1 1 calc R U . . .
H24B H 0.547845 0.812876 0.860267 0.058 Uiso 1 1 calc R U . . .
H24C H 0.558358 0.714751 0.775935 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2522(3) 0.7359(3) 0.9415(2) 0.0487(7) Uani 1 1 d . . . . .
H26A H 0.154905 0.771428 0.980644 0.058 Uiso 1 1 calc R U . . .
H26B H 0.294344 0.802202 0.905357 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2175(3) 0.5546(3) 0.9097(2) 0.0501(7) Uani 1 1 d . . . . .
H28A H 0.235308 0.496063 0.850999 0.060 Uiso 1 1 calc R U . . .
H28B H 0.119609 0.586501 0.948921 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3065(3) 0.6768(3) 1.0266(2) 0.0560(8) Uani 1 1 d . . . . .
H25A H 0.405030 0.650310 0.988856 0.067 Uiso 1 1 calc R U . . .
H25B H 0.282786 0.736835 1.085989 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2716(3) 0.4921(3) 0.9919(2) 0.0601(8) Uani 1 1 d . . . . .
H27A H 0.225113 0.428673 1.029118 0.072 Uiso 1 1 calc R U . . .
H27B H 0.367472 0.452142 0.951025 0.072 Uiso 1 1 calc R U . . .
C34 C 0.4756(15) 0.6000(13) 0.5744(11) 0.0292(6) Uani 0.5 1 d D . P A -1
H34A H 0.412922 0.661560 0.633576 0.035 Uiso 0.5 1 calc R U P A -1
H34B H 0.567328 0.605199 0.556102 0.035 Uiso 0.5 1 calc R U P A -1
C35 C 0.539(2) 0.5266(13) 0.3886(10) 0.0292(6) Uani 0.5 1 d D . P A -1
H35A H 0.514773 0.540683 0.323019 0.035 Uiso 0.5 1 calc R U P A -1
H35B H 0.632173 0.531554 0.362713 0.035 Uiso 0.5 1 calc R U P A -1
C33 C 0.461(2) 0.4734(13) 0.6191(10) 0.0292(6) Uani 0.5 1 d D . P A -1
H33A H 0.479820 0.459396 0.687593 0.035 Uiso 0.5 1 calc R U P A -1
H33B H 0.368561 0.469670 0.640194 0.035 Uiso 0.5 1 calc R U P A -1
C36 C 0.5299(15) 0.4055(14) 0.4312(11) 0.0292(6) Uani 0.5 1 d D U P A -1
H36A H 0.598304 0.344883 0.373354 0.035 Uiso 0.5 1 calc R U P A -1
H36B H 0.441267 0.395741 0.444027 0.035 Uiso 0.5 1 calc R U P A -1
N5 N 0.4483(10) 0.6241(9) 0.4770(7) 0.0250(7) Uani 0.5 1 d D U P A -1
H5A H 0.447744 0.697753 0.451772 0.030 Uiso 0.5 1 d R U P A -1
O7 O 0.5495(8) 0.3819(7) 0.5383(6) 0.0250(7) Uani 0.5 1 d D U P A -1
C31 C 0.6205(15) -0.0305(12) 0.5158(14) 0.024(4) Uani 0.5 1 d D U P B -1
H31A H 0.718601 -0.063065 0.482206 0.029 Uiso 0.5 1 calc R U P B -1
H31B H 0.594420 0.001312 0.592141 0.029 Uiso 0.5 1 calc R U P B -1
C29 C 0.4159(12) -0.0777(15) 0.5541(14) 0.024(4) Uani 0.5 1 d D . P B -1
H29A H 0.381128 -0.144402 0.545660 0.029 Uiso 0.5 1 calc R U P B -1
H29B H 0.370886 -0.052011 0.634422 0.029 Uiso 0.5 1 calc R U P B -1
C32 C 0.5809(13) 0.0760(16) 0.4421(15) 0.034(4) Uani 0.5 1 d D . P B -1
H32A H 0.624871 0.140396 0.438025 0.041 Uiso 0.5 1 calc R U P B -1
H32B H 0.607572 0.046846 0.364706 0.041 Uiso 0.5 1 calc R U P B -1
C30 C 0.3798(16) 0.0211(13) 0.4888(16) 0.034(4) Uani 0.5 1 d D U P B -1
H30A H 0.281447 0.050798 0.518004 0.041 Uiso 0.5 1 calc R U P B -1
H30B H 0.414232 -0.005034 0.409302 0.041 Uiso 0.5 1 calc R U P B -1
N4 N 0.5603(12) -0.1249(12) 0.5252(10) 0.028(3) Uani 0.5 1 d D U P B -1
H4A H 0.603053 -0.201858 0.515176 0.033 Uiso 0.5 1 calc R U P B -1
O6 O 0.4390(8) 0.1201(8) 0.4968(8) 0.0188(15) Uani 0.5 1 d D U P B -1


_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
O3 C20 1.375(2) . ?
O3 C21 1.435(2) . ?
O4 C15 1.375(2) . ?
O4 C23 1.440(2) . ?
O1 C2 1.234(2) . ?
O2 C9 1.230(2) . ?
N2 H2 0.8800 . ?
N2 C2 1.342(2) . ?
N2 C1 1.462(2) . ?
N1 H1 0.8800 . ?
N1 C9 1.339(3) . ?
N1 C10 1.470(2) . ?
O5 C26 1.420(3) . ?
O5 C28 1.439(3) . ?
C20 C11 1.383(3) . ?
C20 C19 1.412(3) . ?
C16 C17 1.425(3) . ?
C16 C15 1.381(3) . ?
C16 C1 1.506(3) 2_666 ?
C17 C12 1.424(3) . ?
C17 C18 1.419(3) . ?
C2 C3 1.505(3) . ?
C12 C11 1.429(3) . ?
C12 C13 1.424(3) . ?
C11 C10 1.505(3) . ?
C9 C7 1.514(3) . ?
C3 C8 1.396(3) . ?
C3 C4 1.386(3) . ?
C15 C14 1.409(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.395(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.357(3) . ?
C7 C6 1.379(3) . ?
C13 H13 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.363(3) . ?
C18 H18 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.392(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.499(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(3) . ?
N3 H3 0.8800 . ?
N3 C25 1.438(3) . ?
N3 C27 1.464(4) . ?
C5 H5 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.509(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.486(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.543(11) . ?
C34 N5 1.416(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.466(11) . ?
C35 N5 1.511(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 O7 1.410(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O7 1.495(11) . ?
N5 H5A 0.8798 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.570(14) . ?
C31 N4 1.408(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.428(14) . ?
C29 N4 1.478(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O6 1.431(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 O6 1.507(12) . ?
N4 H4A 0.8800 . ?

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
C20 O3 C21 117.96(15) . . ?
C15 O4 C23 119.14(16) . . ?
C2 N2 H2 119.0 . . ?
C2 N2 C1 122.00(17) . . ?
C1 N2 H2 119.0 . . ?
C9 N1 H1 119.7 . . ?
C9 N1 C10 120.65(17) . . ?
C10 N1 H1 119.7 . . ?
C26 O5 C28 109.44(19) . . ?
O3 C20 C11 117.38(18) . . ?
O3 C20 C19 122.40(19) . . ?
C11 C20 C19 120.2(2) . . ?
C17 C16 C1 120.25(18) . 2_666 ?
C15 C16 C17 119.40(18) . . ?
C15 C16 C1 120.34(18) . 2_666 ?
C12 C17 C16 120.54(19) . . ?
C18 C17 C16 122.30(19) . . ?
C18 C17 C12 117.15(19) . . ?
O1 C2 N2 123.10(19) . . ?
O1 C2 C3 119.73(18) . . ?
N2 C2 C3 117.17(18) . . ?
C17 C12 C11 120.78(19) . . ?
C17 C12 C13 117.18(19) . . ?
C13 C12 C11 122.02(19) . . ?
C20 C11 C12 119.22(18) . . ?
C20 C11 C10 120.30(19) . . ?
C12 C11 C10 120.48(18) . . ?
O2 C9 N1 122.15(19) . . ?
O2 C9 C7 120.17(19) . . ?
N1 C9 C7 117.67(19) . . ?
C8 C3 C2 123.18(18) . . ?
C4 C3 C2 116.92(18) . . ?
C4 C3 C8 119.90(19) . . ?
O4 C15 C16 116.32(18) . . ?
O4 C15 C14 123.30(18) . . ?
C16 C15 C14 120.37(19) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 119.94(19) . . ?
C7 C8 H8 120.0 . . ?
N2 C1 C16 113.58(16) . 2_666 ?
N2 C1 H1A 108.8 . . ?
N2 C1 H1B 108.8 . . ?
C16 C1 H1A 108.8 2_666 . ?
C16 C1 H1B 108.8 2_666 . ?
H1A C1 H1B 107.7 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C8 C7 C9 123.40(19) . . ?
C6 C7 C9 116.83(18) . . ?
C6 C7 C8 119.73(19) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.1 . . ?
N1 C10 C11 111.07(16) . . ?
N1 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(2) . . ?
C19 C18 H18 119.0 . . ?
C7 C6 H6 119.7 . . ?
C7 C6 C5 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
O3 C21 H21A 110.1 . . ?
O3 C21 H21B 110.1 . . ?
O3 C21 C22 108.01(17) . . ?
H21A C21 H21B 108.4 . . ?
C22 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
O4 C23 H23A 109.2 . . ?
O4 C23 H23B 109.2 . . ?
O4 C23 C24 111.99(17) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C25 N3 H3 124.7 . . ?
C25 N3 C27 110.6(2) . . ?
C27 N3 H3 124.7 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
O5 C26 H26A 109.3 . . ?
O5 C26 H26B 109.3 . . ?
O5 C26 C25 111.8(2) . . ?
H26A C26 H26B 107.9 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
O5 C28 H28A 109.3 . . ?
O5 C28 H28B 109.3 . . ?
O5 C28 C27 111.6(2) . . ?
H28A C28 H28B 108.0 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
N3 C25 C26 112.6(2) . . ?
N3 C25 H25A 109.1 . . ?
N3 C25 H25B 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N3 C27 C28 112.5(2) . . ?
N3 C27 H27A 109.1 . . ?
N3 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 C33 110.9(8) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C36 C35 N5 112.3(10) . . ?
N5 C35 H35A 109.1 . . ?
N5 C35 H35B 109.1 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O7 C33 C34 111.9(10) . . ?
O7 C33 H33A 109.2 . . ?
O7 C33 H33B 109.2 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 O7 112.7(7) . . ?
H36A C36 H36B 107.8 . . ?
O7 C36 H36A 109.1 . . ?
O7 C36 H36B 109.1 . . ?
C34 N5 C35 109.6(9) . . ?
C34 N5 H5A 114.5 . . ?
C35 N5 H5A 113.8 . . ?
C33 O7 C36 110.3(9) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
N4 C31 H31A 108.9 . . ?
N4 C31 H31B 108.9 . . ?
N4 C31 C32 113.2(9) . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C30 C29 N4 115.8(9) . . ?
N4 C29 H29A 108.3 . . ?
N4 C29 H29B 108.3 . . ?
C31 C32 H32A 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
O6 C32 C31 105.8(10) . . ?
O6 C32 H32A 110.6 . . ?
O6 C32 H32B 110.6 . . ?
C29 C30 H30A 110.0 . . ?
C29 C30 H30B 110.0 . . ?
C29 C30 O6 108.2(10) . . ?
H30A C30 H30B 108.4 . . ?
O6 C30 H30A 110.0 . . ?
O6 C30 H30B 110.0 . . ?
C31 N4 C29 111.1(10) . . ?
C31 N4 H4A 124.5 . . ?
C29 N4 H4A 124.5 . . ?
C32 O6 C30 107.1(9) . . ?

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
O3 C20 C11 C12 -176.04(17) . . . . ?
O3 C20 C11 C10 3.0(3) . . . . ?
O3 C20 C19 C18 177.42(17) . . . . ?
O4 C15 C14 C13 -179.06(18) . . . . ?
O1 C2 C3 C8 -158.29(19) . . . . ?
O1 C2 C3 C4 20.9(3) . . . . ?
O2 C9 C7 C8 -166.50(19) . . . . ?
O2 C9 C7 C6 11.3(3) . . . . ?
N2 C2 C3 C8 21.6(3) . . . . ?
N2 C2 C3 C4 -159.18(19) . . . . ?
N1 C9 C7 C8 12.5(3) . . . . ?
N1 C9 C7 C6 -169.70(19) . . . . ?
O5 C26 C25 N3 -55.4(3) . . . . ?
O5 C28 C27 N3 55.6(3) . . . . ?
C20 O3 C21 C22 -177.62(16) . . . . ?
C20 C11 C10 N1 -109.6(2) . . . . ?
C20 C19 C18 C17 -1.1(3) . . . . ?
C16 C17 C12 C11 178.95(17) . . . . ?
C16 C17 C12 C13 0.7(3) . . . . ?
C16 C17 C18 C19 -177.44(18) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C17 C16 C15 O4 -179.87(16) . . . . ?
C17 C16 C15 C14 1.2(3) . . . . ?
C17 C12 C11 C20 -1.9(3) . . . . ?
C17 C12 C11 C10 179.01(17) . . . . ?
C17 C12 C13 C14 0.3(3) . . . . ?
C2 N2 C1 C16 124.6(2) . . . 2_666 ?
C2 C3 C8 C7 179.22(18) . . . . ?
C2 C3 C4 C5 -179.8(2) . . . . ?
C12 C17 C18 C19 2.0(3) . . . . ?
C12 C11 C10 N1 69.5(2) . . . . ?
C11 C20 C19 C18 -1.4(3) . . . . ?
C11 C12 C13 C14 -177.92(18) . . . . ?
C9 N1 C10 C11 -157.86(18) . . . . ?
C9 C7 C6 C5 -177.29(19) . . . . ?
C3 C8 C7 C9 177.74(18) . . . . ?
C3 C8 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C15 O4 C23 C24 -79.3(2) . . . . ?
C15 C16 C17 C12 -1.5(3) . . . . ?
C15 C16 C17 C18 177.94(18) . . . . ?
C15 C14 C13 C12 -0.6(3) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C8 C7 C6 C5 0.6(3) . . . . ?
C1 N2 C2 O1 -3.6(3) . . . . ?
C1 N2 C2 C3 176.49(17) . . . . ?
C1 C16 C17 C12 177.67(17) 2_666 . . . ?
C1 C16 C17 C18 -2.9(3) 2_666 . . . ?
C1 C16 C15 O4 1.0(3) 2_666 . . . ?
C1 C16 C15 C14 -177.95(17) 2_666 . . . ?
C7 C6 C5 C4 -1.2(3) . . . . ?
C13 C12 C11 C20 176.21(18) . . . . ?
C13 C12 C11 C10 -2.9(3) . . . . ?
C10 N1 C9 O2 0.0(3) . . . . ?
C10 N1 C9 C7 -178.94(16) . . . . ?
C19 C20 C11 C12 2.9(3) . . . . ?
C19 C20 C11 C10 -178.04(18) . . . . ?
C18 C17 C12 C11 -0.5(3) . . . . ?
C18 C17 C12 C13 -178.68(17) . . . . ?
C21 O3 C20 C11 -177.35(17) . . . . ?
C21 O3 C20 C19 3.8(3) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C23 O4 C15 C16 178.62(17) . . . . ?
C23 O4 C15 C14 -2.5(3) . . . . ?
C26 O5 C28 C27 -58.3(3) . . . . ?
C28 O5 C26 C25 57.8(3) . . . . ?
C25 N3 C27 C28 -51.1(3) . . . . ?
C27 N3 C25 C26 50.4(3) . . . . ?
C34 C33 O7 C36 -55.2(17) . . . . ?
C35 C36 O7 C33 53.3(12) . . . . ?
C33 C34 N5 C35 -56.2(12) . . . . ?
C36 C35 N5 C34 54.7(18) . . . . ?
N5 C34 C33 O7 59.7(17) . . . . ?
N5 C35 C36 O7 -52.2(17) . . . . ?
C31 C32 O6 C30 -66.0(13) . . . . ?
C29 C30 O6 C32 66.1(14) . . . . ?
C32 C31 N4 C29 -47.7(15) . . . . ?
C30 C29 N4 C31 47.5(16) . . . . ?
N4 C31 C32 O6 60.0(19) . . . . ?
N4 C29 C30 O6 -55(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
