# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2354794'
loop_
_audit_author_name
_audit_author_address
'shuyuan Mo'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-12 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H53 N O4'
_chemical_formula_weight         539.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

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

_cell_length_a                   45.0958(4)
_cell_length_b                   5.91330(10)
_cell_length_c                   11.88360(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.9550(10)
_cell_angle_gamma                90
_cell_volume                     3168.50(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19528
_cell_measurement_theta_min      3.696
_cell_measurement_theta_max      73.572

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.566
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33517
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         74.111
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6243
_reflns_number_gt                5972
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    0.988

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+0.7613P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(7)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         6243
_refine_ls_number_parameters     387
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.82615(5) 0.9081(4) 0.2886(2) 0.0459(5) Uani 1 1 d . . . . .
H1A H 0.8462 0.9536 0.2744 0.069 Uiso 1 1 calc R U . . .
H1B H 0.8205 0.9607 0.3616 0.069 Uiso 1 1 calc R U . . .
H1C H 0.8131 0.9721 0.2323 0.069 Uiso 1 1 calc R U . . .
C2 C 0.83153(5) 0.5648(4) 0.16734(17) 0.0407(5) Uani 1 1 d . . . . .
H2A H 0.8163 0.6106 0.1147 0.061 Uiso 1 1 calc R U . . .
H2B H 0.8328 0.4028 0.1685 0.061 Uiso 1 1 calc R U . . .
H2C H 0.8502 0.6269 0.1451 0.061 Uiso 1 1 calc R U . . .
C3 C 0.82399(4) 0.6508(4) 0.28458(17) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.8391 0.5912 0.3369 0.039 Uiso 1 1 calc R U . . .
C4 C 0.79380(4) 0.5579(4) 0.32211(15) 0.0315(4) Uani 1 1 d . . . . .
H4 H 0.7940 0.3940 0.3098 0.038 Uiso 1 1 calc R U . . .
C5 C 0.76789(4) 0.6525(4) 0.25623(16) 0.0299(4) Uani 1 1 d . . . . .
H5 H 0.7656 0.8088 0.2565 0.036 Uiso 1 1 calc R U . . .
C6 C 0.74804(4) 0.5338(4) 0.19781(14) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.7510 0.3785 0.1923 0.034 Uiso 1 1 calc R U . . .
C7 C 0.72097(4) 0.6319(3) 0.13955(15) 0.0267(4) Uani 1 1 d . . . . .
H7 H 0.7217 0.7968 0.1471 0.032 Uiso 1 1 calc R U . . .
C8 C 0.69276(4) 0.5460(3) 0.19813(14) 0.0251(4) Uani 1 1 d . . . . .
H8 H 0.6914 0.3829 0.1842 0.030 Uiso 1 1 calc R U . . .
C9 C 0.69474(4) 0.5802(4) 0.32775(14) 0.0310(4) Uani 1 1 d . . . . .
H9A H 0.7047 0.4528 0.3632 0.037 Uiso 1 1 calc R U . . .
H9B H 0.7058 0.7167 0.3458 0.037 Uiso 1 1 calc R U . . .
C10 C 0.66255(4) 0.5993(4) 0.36975(14) 0.0300(4) Uani 1 1 d . . . . .
H10A H 0.6586 0.4873 0.4273 0.036 Uiso 1 1 calc R U . . .
H10B H 0.6587 0.7487 0.3999 0.036 Uiso 1 1 calc R U . . .
C11 C 0.64377(4) 0.5554(3) 0.26399(13) 0.0227(3) Uani 1 1 d . . . . .
H11 H 0.6438 0.3910 0.2538 0.027 Uiso 1 1 calc R U . . .
C12 C 0.66218(4) 0.6516(3) 0.16541(14) 0.0227(4) Uani 1 1 d . . . . .
C13 C 0.64723(4) 0.5701(3) 0.05552(13) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.6484 0.4065 0.0516 0.030 Uiso 1 1 calc R U . . .
H13B H 0.6578 0.6316 -0.0080 0.030 Uiso 1 1 calc R U . . .
C14 C 0.61445(4) 0.6430(3) 0.04738(14) 0.0258(4) Uani 1 1 d . . . . .
H14A H 0.6133 0.8067 0.0448 0.031 Uiso 1 1 calc R U . . .
H14B H 0.6057 0.5844 -0.0217 0.031 Uiso 1 1 calc R U . . .
C15 C 0.59684(4) 0.5559(3) 0.14819(13) 0.0221(3) Uani 1 1 d . . . . .
H15 H 0.5980 0.3905 0.1448 0.027 Uiso 1 1 calc R U . . .
C16 C 0.61137(4) 0.6236(3) 0.26165(13) 0.0221(3) Uani 1 1 d . . . . .
C17 C 0.60385(4) 0.8598(3) 0.29703(14) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.6182 0.9685 0.3132 0.029 Uiso 1 1 calc R U . . .
C18 C 0.57497(4) 0.9005(3) 0.30332(14) 0.0247(4) Uani 1 1 d . . . . .
H18 H 0.5673 1.0405 0.3233 0.030 Uiso 1 1 calc R U . . .
C19 C 0.55586(4) 0.6991(3) 0.27515(14) 0.0229(4) Uani 1 1 d . . . . .
C20 C 0.56285(4) 0.6145(3) 0.15227(13) 0.0225(4) Uani 1 1 d . . . . .
C21 C 0.54426(4) 0.4010(3) 0.12773(14) 0.0230(4) Uani 1 1 d . . . . .
H21A H 0.5473 0.3553 0.0504 0.028 Uiso 1 1 calc R U . . .
H21B H 0.5513 0.2795 0.1760 0.028 Uiso 1 1 calc R U . . .
C22 C 0.51085(4) 0.4329(3) 0.14584(14) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.5030 0.5393 0.0908 0.031 Uiso 1 1 calc R U . . .
H22B H 0.5008 0.2896 0.1346 0.031 Uiso 1 1 calc R U . . .
C23 C 0.50489(4) 0.5197(3) 0.26318(13) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.5107 0.4036 0.3181 0.029 Uiso 1 1 calc R U . . .
C24 C 0.52248(4) 0.7357(3) 0.28779(14) 0.0244(4) Uani 1 1 d . . . . .
H24A H 0.5185 0.7856 0.3638 0.029 Uiso 1 1 calc R U . . .
H24B H 0.5159 0.8539 0.2365 0.029 Uiso 1 1 calc R U . . .
C25 C 0.78899(5) 0.5975(5) 0.44815(17) 0.0501(6) Uani 1 1 d . . . . .
H25A H 0.7861 0.7560 0.4616 0.075 Uiso 1 1 calc R U . . .
H25B H 0.8061 0.5461 0.4901 0.075 Uiso 1 1 calc R U . . .
H25C H 0.7718 0.5154 0.4716 0.075 Uiso 1 1 calc R U . . .
C26 C 0.72117(4) 0.5733(4) 0.01359(15) 0.0339(4) Uani 1 1 d . . . . .
H26A H 0.7406 0.6012 -0.0156 0.051 Uiso 1 1 calc R U . . .
H26B H 0.7069 0.6654 -0.0259 0.051 Uiso 1 1 calc R U . . .
H26C H 0.7162 0.4166 0.0036 0.051 Uiso 1 1 calc R U . . .
C27 C 0.66466(4) 0.9100(3) 0.16488(16) 0.0277(4) Uani 1 1 d . . . . .
H27A H 0.6765 0.9570 0.1028 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6738 0.9599 0.2341 0.042 Uiso 1 1 calc R U . . .
H27C H 0.6452 0.9750 0.1573 0.042 Uiso 1 1 calc R U . . .
C28 C 0.55468(4) 0.7989(3) 0.06611(14) 0.0262(4) Uani 1 1 d . . . . .
H28A H 0.5583 0.7440 -0.0085 0.039 Uiso 1 1 calc R U . . .
H28B H 0.5666 0.9308 0.0802 0.039 Uiso 1 1 calc R U . . .
H28C H 0.5341 0.8371 0.0728 0.039 Uiso 1 1 calc R U . . .
C29 C 0.55878(4) 0.4917(3) 0.46585(14) 0.0233(3) Uani 1 1 d . . . . .
C30 C 0.57935(4) 0.3695(3) 0.54276(14) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.5991 0.4150 0.5480 0.030 Uiso 1 1 calc R U . . .
C31 C 0.57025(4) 0.1958(3) 0.60467(15) 0.0287(4) Uani 1 1 d D . . . .
C35 C 0.54028(5) 0.0869(4) 0.59094(18) 0.0379(5) Uani 1 1 d . . . . .
H35A H 0.5300 0.1532 0.5278 0.057 Uiso 1 1 calc R U . . .
H35B H 0.5291 0.1103 0.6579 0.057 Uiso 1 1 calc R U . . .
H35C H 0.5427 -0.0723 0.5783 0.057 Uiso 1 1 calc R U . . .
C32A C 0.5918(4) 0.121(4) 0.7013(12) 0.044(3) Uani 0.46(4) 1 d D U P A 1
H32A H 0.5961 -0.0386 0.6937 0.052 Uiso 0.46(4) 1 calc R U P A 1
H32B H 0.6103 0.2039 0.6956 0.052 Uiso 0.46(4) 1 calc R U P A 1
C33A C 0.5784(4) 0.165(4) 0.8153(7) 0.041(3) Uani 0.46(4) 1 d D U P A 1
H33A H 0.5593 0.0892 0.8187 0.049 Uiso 0.46(4) 1 calc R U P A 1
H33B H 0.5912 0.0995 0.8731 0.049 Uiso 0.46(4) 1 calc R U P A 1
O4A O 0.5744(4) 0.401(4) 0.8382(11) 0.047(3) Uani 0.46(4) 1 d D U P A 1
H4A H 0.5633 0.4562 0.7904 0.071 Uiso 0.46(4) 1 calc R U P A 1
C32B C 0.5889(3) 0.072(3) 0.6880(11) 0.038(2) Uani 0.54(4) 1 d D U P A 2
H32C H 0.6089 0.1304 0.6859 0.046 Uiso 0.54(4) 1 calc R U P A 2
H32D H 0.5895 -0.0865 0.6670 0.046 Uiso 0.54(4) 1 calc R U P A 2
C33B C 0.5775(3) 0.091(3) 0.8085(7) 0.043(2) Uani 0.54(4) 1 d D U P A 2
H33C H 0.5582 0.0201 0.8126 0.051 Uiso 0.54(4) 1 calc R U P A 2
H33D H 0.5909 0.0112 0.8592 0.051 Uiso 0.54(4) 1 calc R U P A 2
O4B O 0.5752(3) 0.321(3) 0.8437(9) 0.044(2) Uani 0.54(4) 1 d D U P A 2
H4B H 0.5642 0.3902 0.8002 0.066 Uiso 0.54(4) 1 calc R U P A 2
N1 N 0.56694(3) 0.5191(3) 0.35637(11) 0.0222(3) Uani 1 1 d . . . . .
O1 O 0.53421(3) 0.5528(3) 0.49836(10) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.59767(3) 0.4660(2) 0.34280(9) 0.0233(3) Uani 1 1 d . . . . .
O3 O 0.47374(3) 0.5620(3) 0.27200(10) 0.0293(3) Uani 1 1 d . . . . .
H3O H 0.4692 0.5624 0.3385 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.525(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.527(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.541(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.504(3) . ?
C4 C25 1.535(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.325(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(3) . ?
C6 H6 0.9300 . ?
C7 C26 1.537(2) . ?
C7 C8 1.546(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.555(2) . ?
C8 C12 1.557(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.547(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.526(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.515(2) . ?
C11 C12 1.555(2) . ?
C11 H11 0.9800 . ?
C12 C27 1.532(3) . ?
C12 C13 1.537(2) . ?
C13 C14 1.541(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.537(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.542(2) . ?
C15 C20 1.573(2) . ?
C15 H15 0.9800 . ?
C16 O2 1.4832(19) . ?
C16 C17 1.499(2) . ?
C17 C18 1.327(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.505(3) . ?
C18 H18 0.9300 . ?
C19 N1 1.516(2) . ?
C19 C24 1.531(2) . ?
C19 C20 1.580(2) . ?
C20 C28 1.536(2) . ?
C20 C21 1.541(2) . ?
C21 C22 1.537(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.514(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.4324(19) . ?
C23 C24 1.529(3) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O1 1.234(2) . ?
C29 N1 1.368(2) . ?
C29 C30 1.480(2) . ?
C30 C31 1.333(3) . ?
C30 H30 0.9300 . ?
C31 C32B 1.481(13) . ?
C31 C35 1.503(3) . ?
C31 C32A 1.555(15) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32A C33A 1.514(13) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C33A O4A 1.435(11) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
O4A H4A 0.8200 . ?
C32B C33B 1.533(11) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33B O4B 1.429(9) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
O4B H4B 0.8200 . ?
N1 O2 1.4326(17) . ?
O3 H3O 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C2 110.2(2) . . ?
C1 C3 C4 113.76(18) . . ?
C2 C3 C4 110.87(16) . . ?
C1 C3 H3 107.2 . . ?
C2 C3 H3 107.2 . . ?
C4 C3 H3 107.2 . . ?
C5 C4 C25 109.27(16) . . ?
C5 C4 C3 113.53(16) . . ?
C25 C4 C3 111.57(17) . . ?
C5 C4 H4 107.4 . . ?
C25 C4 H4 107.4 . . ?
C3 C4 H4 107.4 . . ?
C6 C5 C4 126.02(19) . . ?
C6 C5 H5 117.0 . . ?
C4 C5 H5 117.0 . . ?
C5 C6 C7 124.80(19) . . ?
C5 C6 H6 117.6 . . ?
C7 C6 H6 117.6 . . ?
C6 C7 C26 110.00(15) . . ?
C6 C7 C8 109.42(14) . . ?
C26 C7 C8 112.51(14) . . ?
C6 C7 H7 108.3 . . ?
C26 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
C7 C8 C9 111.66(14) . . ?
C7 C8 C12 119.17(15) . . ?
C9 C8 C12 103.37(13) . . ?
C7 C8 H8 107.3 . . ?
C9 C8 H8 107.3 . . ?
C12 C8 H8 107.3 . . ?
C10 C9 C8 106.87(14) . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 103.46(13) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C16 C11 C10 119.44(14) . . ?
C16 C11 C12 114.56(13) . . ?
C10 C11 C12 105.22(14) . . ?
C16 C11 H11 105.5 . . ?
C10 C11 H11 105.5 . . ?
C12 C11 H11 105.5 . . ?
C27 C12 C13 109.88(15) . . ?
C27 C12 C11 114.06(15) . . ?
C13 C12 C11 107.06(13) . . ?
C27 C12 C8 109.69(15) . . ?
C13 C12 C8 117.42(14) . . ?
C11 C12 C8 98.45(13) . . ?
C12 C13 C14 111.87(14) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 111.40(14) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 112.15(14) . . ?
C14 C15 C20 117.80(14) . . ?
C16 C15 C20 108.40(13) . . ?
C14 C15 H15 105.9 . . ?
C16 C15 H15 105.9 . . ?
C20 C15 H15 105.9 . . ?
O2 C16 C17 107.72(12) . . ?
O2 C16 C11 103.47(13) . . ?
C17 C16 C11 117.72(15) . . ?
O2 C16 C15 103.29(13) . . ?
C17 C16 C15 113.10(14) . . ?
C11 C16 C15 110.03(13) . . ?
C18 C17 C16 114.31(16) . . ?
C18 C17 H17 122.8 . . ?
C16 C17 H17 122.8 . . ?
C17 C18 C19 113.73(16) . . ?
C17 C18 H18 123.1 . . ?
C19 C18 H18 123.1 . . ?
C18 C19 N1 103.45(13) . . ?
C18 C19 C24 115.25(15) . . ?
N1 C19 C24 110.56(13) . . ?
C18 C19 C20 109.49(14) . . ?
N1 C19 C20 107.32(13) . . ?
C24 C19 C20 110.31(13) . . ?
C28 C20 C21 109.37(14) . . ?
C28 C20 C15 111.03(13) . . ?
C21 C20 C15 109.93(14) . . ?
C28 C20 C19 110.01(14) . . ?
C21 C20 C19 108.53(13) . . ?
C15 C20 C19 107.93(13) . . ?
C22 C21 C20 113.86(14) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 111.10(14) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
O3 C23 C22 108.41(13) . . ?
O3 C23 C24 110.26(14) . . ?
C22 C23 C24 111.09(14) . . ?
O3 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
C23 C24 C19 111.75(14) . . ?
C23 C24 H24A 109.3 . . ?
C19 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C19 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C12 C27 H27A 109.5 . . ?
C12 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C12 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 N1 121.36(15) . . ?
O1 C29 C30 120.46(14) . . ?
N1 C29 C30 118.00(15) . . ?
C31 C30 C29 121.43(16) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32B 125.0(6) . . ?
C30 C31 C35 123.72(17) . . ?
C32B C31 C35 111.1(7) . . ?
C30 C31 C32A 115.6(8) . . ?
C35 C31 C32A 120.5(8) . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33A C32A C31 111.1(9) . . ?
C33A C32A H32A 109.4 . . ?
C31 C32A H32A 109.4 . . ?
C33A C32A H32B 109.4 . . ?
C31 C32A H32B 109.4 . . ?
H32A C32A H32B 108.0 . . ?
O4A C33A C32A 112.8(9) . . ?
O4A C33A H33A 109.0 . . ?
C32A C33A H33A 109.0 . . ?
O4A C33A H33B 109.0 . . ?
C32A C33A H33B 109.0 . . ?
H33A C33A H33B 107.8 . . ?
C33A O4A H4A 109.5 . . ?
C31 C32B C33B 113.1(8) . . ?
C31 C32B H32C 109.0 . . ?
C33B C32B H32C 109.0 . . ?
C31 C32B H32D 109.0 . . ?
C33B C32B H32D 109.0 . . ?
H32C C32B H32D 107.8 . . ?
O4B C33B C32B 111.8(7) . . ?
O4B C33B H33C 109.3 . . ?
C32B C33B H33C 109.3 . . ?
O4B C33B H33D 109.3 . . ?
C32B C33B H33D 109.3 . . ?
H33C C33B H33D 107.9 . . ?
C33B O4B H4B 109.5 . . ?
C29 N1 O2 110.93(12) . . ?
C29 N1 C19 126.73(14) . . ?
O2 N1 C19 113.04(12) . . ?
N1 O2 C16 110.47(11) . . ?
C23 O3 H3O 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
C1 C3 C4 C5 56.2(2) . . . . ?
C2 C3 C4 C5 -68.7(2) . . . . ?
C1 C3 C4 C25 -67.8(2) . . . . ?
C2 C3 C4 C25 167.25(19) . . . . ?
C25 C4 C5 C6 -112.6(2) . . . . ?
C3 C4 C5 C6 122.2(2) . . . . ?
C4 C5 C6 C7 175.22(17) . . . . ?
C5 C6 C7 C26 123.0(2) . . . . ?
C5 C6 C7 C8 -113.0(2) . . . . ?
C6 C7 C8 C9 50.3(2) . . . . ?
C26 C7 C8 C9 172.90(17) . . . . ?
C6 C7 C8 C12 170.75(15) . . . . ?
C26 C7 C8 C12 -66.7(2) . . . . ?
C7 C8 C9 C10 153.73(16) . . . . ?
C12 C8 C9 C10 24.42(19) . . . . ?
C8 C9 C10 C11 4.6(2) . . . . ?
C9 C10 C11 C16 -162.73(16) . . . . ?
C9 C10 C11 C12 -32.32(19) . . . . ?
C16 C11 C12 C27 64.0(2) . . . . ?
C10 C11 C12 C27 -69.22(19) . . . . ?
C16 C11 C12 C13 -57.80(19) . . . . ?
C10 C11 C12 C13 169.01(15) . . . . ?
C16 C11 C12 C8 -179.97(14) . . . . ?
C10 C11 C12 C8 46.84(17) . . . . ?
C7 C8 C12 C27 -47.6(2) . . . . ?
C9 C8 C12 C27 76.96(17) . . . . ?
C7 C8 C12 C13 78.7(2) . . . . ?
C9 C8 C12 C13 -156.71(15) . . . . ?
C7 C8 C12 C11 -166.99(15) . . . . ?
C9 C8 C12 C11 -42.44(17) . . . . ?
C27 C12 C13 C14 -67.38(19) . . . . ?
C11 C12 C13 C14 56.99(19) . . . . ?
C8 C12 C13 C14 166.39(15) . . . . ?
C12 C13 C14 C15 -57.2(2) . . . . ?
C13 C14 C15 C16 53.5(2) . . . . ?
C13 C14 C15 C20 -179.63(14) . . . . ?
C10 C11 C16 O2 -68.40(19) . . . . ?
C12 C11 C16 O2 165.49(13) . . . . ?
C10 C11 C16 C17 50.2(2) . . . . ?
C12 C11 C16 C17 -75.87(18) . . . . ?
C10 C11 C16 C15 -178.21(16) . . . . ?
C12 C11 C16 C15 55.68(19) . . . . ?
C14 C15 C16 O2 -161.90(14) . . . . ?
C20 C15 C16 O2 66.33(16) . . . . ?
C14 C15 C16 C17 81.95(18) . . . . ?
C20 C15 C16 C17 -49.82(18) . . . . ?
C14 C15 C16 C11 -51.97(19) . . . . ?
C20 C15 C16 C11 176.26(14) . . . . ?
O2 C16 C17 C18 -57.42(18) . . . . ?
C11 C16 C17 C18 -173.79(14) . . . . ?
C15 C16 C17 C18 56.07(19) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C17 C18 C19 N1 55.96(17) . . . . ?
C17 C18 C19 C24 176.76(15) . . . . ?
C17 C18 C19 C20 -58.21(18) . . . . ?
C14 C15 C20 C28 -13.3(2) . . . . ?
C16 C15 C20 C28 115.33(15) . . . . ?
C14 C15 C20 C21 107.83(17) . . . . ?
C16 C15 C20 C21 -123.52(14) . . . . ?
C14 C15 C20 C19 -133.97(15) . . . . ?
C16 C15 C20 C19 -5.32(19) . . . . ?
C18 C19 C20 C28 -63.33(18) . . . . ?
N1 C19 C20 C28 -174.98(14) . . . . ?
C24 C19 C20 C28 64.51(18) . . . . ?
C18 C19 C20 C21 177.05(14) . . . . ?
N1 C19 C20 C21 65.40(16) . . . . ?
C24 C19 C20 C21 -55.11(18) . . . . ?
C18 C19 C20 C15 57.95(18) . . . . ?
N1 C19 C20 C15 -53.69(17) . . . . ?
C24 C19 C20 C15 -174.21(14) . . . . ?
C28 C20 C21 C22 -65.88(17) . . . . ?
C15 C20 C21 C22 171.97(13) . . . . ?
C19 C20 C21 C22 54.14(18) . . . . ?
C20 C21 C22 C23 -54.67(19) . . . . ?
C21 C22 C23 O3 175.70(15) . . . . ?
C21 C22 C23 C24 54.40(19) . . . . ?
O3 C23 C24 C19 -178.03(12) . . . . ?
C22 C23 C24 C19 -57.81(18) . . . . ?
C18 C19 C24 C23 -177.18(14) . . . . ?
N1 C19 C24 C23 -60.33(17) . . . . ?
C20 C19 C24 C23 58.22(18) . . . . ?
O1 C29 C30 C31 47.4(3) . . . . ?
N1 C29 C30 C31 -127.84(19) . . . . ?
C29 C30 C31 C32B -176.6(7) . . . . ?
C29 C30 C31 C35 9.1(3) . . . . ?
C29 C30 C31 C32A -165.9(7) . . . . ?
C30 C31 C32A C33A 113.8(10) . . . . ?
C35 C31 C32A C33A -61.5(11) . . . . ?
C31 C32A C33A O4A -65.7(15) . . . . ?
C30 C31 C32B C33B 117.2(7) . . . . ?
C35 C31 C32B C33B -68.0(9) . . . . ?
C31 C32B C33B O4B -57.1(13) . . . . ?
O1 C29 N1 O2 171.64(16) . . . . ?
C30 C29 N1 O2 -13.2(2) . . . . ?
O1 C29 N1 C19 27.7(3) . . . . ?
C30 C29 N1 C19 -157.09(16) . . . . ?
C18 C19 N1 C29 83.03(19) . . . . ?
C24 C19 N1 C29 -40.9(2) . . . . ?
C20 C19 N1 C29 -161.26(16) . . . . ?
C18 C19 N1 O2 -60.26(16) . . . . ?
C24 C19 N1 O2 175.81(13) . . . . ?
C20 C19 N1 O2 55.45(17) . . . . ?
C29 N1 O2 C16 -142.02(14) . . . . ?
C19 N1 O2 C16 7.12(17) . . . . ?
C17 C16 O2 N1 50.63(16) . . . . ?
C11 C16 O2 N1 175.99(12) . . . . ?
C15 C16 O2 N1 -69.28(15) . . . . ?

_refine_diff_density_max         0.124
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.039

