# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_20231125thczsq_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2351783'
loop_
_audit_author_name
_audit_author_address
'Si-Qi Zhong'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
tert-Butyl-1-cyano-2-(3,4-dimethoxystyryl)cyclopropane-1-carboxylate
_chemical_formula_moiety         '2(C19 H23 N O4)'
_chemical_formula_sum            'C38 H46 N2 O8'
_chemical_formula_weight         658.77
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.7379(9)
_cell_length_b                   12.2155(13)
_cell_length_c                   33.472(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3572.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      52.07
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1421 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.9190.
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    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38941
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        52.103
_diffrn_reflns_theta_max         52.103
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5984
_reflns_number_total             6074
_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       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 2510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.109
_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)+(0.0530P)²+2.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C33(H33a,H33b,
 H33c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.5746(3) 0.18341(19) 0.84203(7) 0.0290(6) Uani 1 1 d . . . . .
O2 O 1.1085(2) 0.33963(17) 0.55545(6) 0.0201(5) Uani 1 1 d . . . . .
O3 O 0.7069(3) 0.36918(19) 0.83933(7) 0.0302(6) Uani 1 1 d . . . . .
O4 O 0.9708(3) 0.49662(18) 0.56195(7) 0.0266(5) Uani 1 1 d . . . . .
O5 O 0.0383(3) 0.56303(18) 0.65400(6) 0.0249(5) Uani 1 1 d . . . . .
O6 O 0.6338(2) 0.40880(17) 0.93736(6) 0.0169(5) Uani 1 1 d . . . . .
O7 O 0.1723(3) 0.37664(19) 0.65432(7) 0.0280(5) Uani 1 1 d . . . . .
O8 O 0.4973(3) 0.25100(17) 0.92969(6) 0.0214(5) Uani 1 1 d . . . . .
N1 N 0.9449(3) 0.1282(2) 0.60275(9) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.4746(3) 0.6213(2) 0.89148(9) 0.0289(7) Uani 1 1 d . . . . .
C1 C 0.5004(4) 0.0803(3) 0.84528(11) 0.0314(8) Uani 1 1 d . . . . .
H1A H 0.405582 0.081397 0.829661 0.047 Uiso 1 1 calc R U . . .
H1B H 0.476424 0.065654 0.873375 0.047 Uiso 1 1 calc R U . . .
H1C H 0.568104 0.022828 0.835049 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6034(4) 0.2212(3) 0.80426(10) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.5661(4) 0.1696(3) 0.76880(10) 0.0247(7) Uani 1 1 d . . . . .
H3 H 0.512608 0.101982 0.769427 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6062(4) 0.2158(3) 0.73201(10) 0.0247(7) Uani 1 1 d . . . . .
H4 H 0.579652 0.179256 0.707939 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6846(4) 0.3148(3) 0.73036(10) 0.0225(7) Uani 1 1 d . . . . .
C6 C 0.7373(4) 0.3659(3) 0.69283(10) 0.0227(7) Uani 1 1 d . . . . .
H6 H 0.784055 0.435797 0.695264 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7270(4) 0.3263(3) 0.65654(10) 0.0237(7) Uani 1 1 d . . . . .
H7 H 0.686737 0.254643 0.653106 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7757(4) 0.3883(3) 0.62055(9) 0.0213(7) Uani 1 1 d . . . . .
H8 H 0.798908 0.467591 0.624887 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8744(4) 0.3298(3) 0.58875(9) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.9898(3) 0.4002(3) 0.56759(9) 0.0195(6) Uani 1 1 d . . . . .
C11 C 1.2392(4) 0.3902(3) 0.53364(9) 0.0228(7) Uani 1 1 d . . . . .
C12 C 1.3217(4) 0.4669(3) 0.56170(11) 0.0279(8) Uani 1 1 d . . . . .
H12A H 1.252959 0.526627 0.569420 0.042 Uiso 1 1 calc R U . . .
H12B H 1.411987 0.497099 0.548293 0.042 Uiso 1 1 calc R U . . .
H12C H 1.353694 0.426615 0.585612 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6786(4) 0.3232(3) 0.80301(10) 0.0233(7) Uani 1 1 d . . . . .
C14 C 0.7806(5) 0.4739(3) 0.83917(11) 0.0365(9) Uani 1 1 d . . . . .
H14A H 0.882628 0.467032 0.827258 0.055 Uiso 1 1 calc R U . . .
H14B H 0.790161 0.500769 0.866649 0.055 Uiso 1 1 calc R U . . .
H14C H 0.719511 0.525703 0.823487 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7188(4) 0.3672(3) 0.76639(10) 0.0238(7) Uani 1 1 d . . . . .
H15 H 0.771343 0.435277 0.765721 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7073(4) 0.3600(3) 0.58104(10) 0.0256(7) Uani 1 1 d . . . . .
H16A H 0.686525 0.420730 0.562220 0.031 Uiso 1 1 calc R U . . .
H16B H 0.631570 0.299731 0.580257 0.031 Uiso 1 1 calc R U . . .
C17 C 1.3357(4) 0.2911(3) 0.52340(11) 0.0288(8) Uani 1 1 d . . . . .
H17A H 1.362569 0.251942 0.547972 0.043 Uiso 1 1 calc R U . . .
H17B H 1.429366 0.314812 0.509822 0.043 Uiso 1 1 calc R U . . .
H17C H 1.277574 0.242352 0.505766 0.043 Uiso 1 1 calc R U . . .
C18 C 1.1826(4) 0.4458(4) 0.49582(11) 0.0356(9) Uani 1 1 d . . . . .
H18A H 1.110139 0.397621 0.482052 0.053 Uiso 1 1 calc R U . . .
H18B H 1.269689 0.461086 0.478222 0.053 Uiso 1 1 calc R U . . .
H18C H 1.131570 0.514667 0.502788 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9139(4) 0.2167(3) 0.59580(10) 0.0233(7) Uani 1 1 d . . . . .
C20 C -0.0357(4) 0.6668(3) 0.65218(11) 0.0300(8) Uani 1 1 d . . . . .
H20A H -0.125432 0.666466 0.669741 0.045 Uiso 1 1 calc R U . . .
H20B H -0.068132 0.681410 0.624658 0.045 Uiso 1 1 calc R U . . .
H20C H 0.035561 0.724006 0.660873 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0828(4) 0.5279(3) 0.69087(9) 0.0199(7) Uani 1 1 d . . . . .
C22 C 0.0600(4) 0.5829(3) 0.72657(10) 0.0224(7) Uani 1 1 d . . . . .
H22 H 0.008478 0.651349 0.726780 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1133(4) 0.5369(3) 0.76251(10) 0.0247(7) Uani 1 1 d . . . . .
H23 H 0.097157 0.574333 0.787032 0.030 Uiso 1 1 calc R U . . .
C24 C 0.1897(4) 0.4369(3) 0.76234(10) 0.0243(7) Uani 1 1 d . . . . .
C25 C 0.2517(4) 0.3849(3) 0.79882(10) 0.0253(7) Uani 1 1 d . . . . .
H25 H 0.296628 0.314604 0.795590 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2515(4) 0.4255(3) 0.83538(10) 0.0263(7) Uani 1 1 d . . . . .
H26 H 0.216096 0.498277 0.839342 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3047(4) 0.3615(3) 0.87071(9) 0.0217(7) Uani 1 1 d . . . . .
H27 H 0.328399 0.282613 0.865618 0.026 Uiso 1 1 calc R U . . .
C28 C 0.4027(4) 0.4178(3) 0.90319(9) 0.0175(6) Uani 1 1 d . . . . .
C29 C 0.5169(3) 0.3479(2) 0.92449(8) 0.0162(6) Uani 1 1 d . . . . .
C30 C 0.7621(3) 0.3573(2) 0.95976(9) 0.0177(6) Uani 1 1 d . . . . .
C31 C 0.8495(4) 0.2831(3) 0.93164(10) 0.0239(7) Uani 1 1 d . . . . .
H31A H 0.782395 0.223797 0.922591 0.036 Uiso 1 1 calc R U . . .
H31B H 0.938014 0.252085 0.945590 0.036 Uiso 1 1 calc R U . . .
H31C H 0.884573 0.325454 0.908518 0.036 Uiso 1 1 calc R U . . .
C32 C 0.7053(4) 0.3002(3) 0.99691(9) 0.0273(8) Uani 1 1 d . . . . .
H32A H 0.637581 0.349507 1.011773 0.041 Uiso 1 1 calc R U . . .
H32B H 0.792694 0.280056 1.013737 0.041 Uiso 1 1 calc R U . . .
H32C H 0.648866 0.234080 0.989351 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8574(4) 0.4572(3) 0.97076(10) 0.0268(7) Uani 1 1 d . . . . .
H33A H 0.883980 0.497653 0.946447 0.040 Uiso 1 1 calc R U . . .
H33B H 0.951196 0.433623 0.984288 0.040 Uiso 1 1 calc R U . . .
H33C H 0.798183 0.504638 0.988610 0.040 Uiso 1 1 calc R U . . .
C34 C 0.4420(4) 0.5314(3) 0.89712(9) 0.0202(7) Uani 1 1 d . . . . .
C35 C 0.2358(4) 0.3865(3) 0.91012(10) 0.0213(7) Uani 1 1 d . . . . .
H35A H 0.214769 0.324315 0.928263 0.026 Uiso 1 1 calc R U . . .
H35B H 0.159686 0.446473 0.911356 0.026 Uiso 1 1 calc R U . . .
C36 C 0.1577(4) 0.4249(3) 0.69079(10) 0.0238(7) Uani 1 1 d . . . . .
C37 C 0.2508(5) 0.2742(3) 0.65274(11) 0.0365(9) Uani 1 1 d . . . . .
H37A H 0.353219 0.282582 0.664268 0.055 Uiso 1 1 calc R U . . .
H37B H 0.259629 0.250418 0.624882 0.055 Uiso 1 1 calc R U . . .
H37C H 0.193378 0.219448 0.667999 0.055 Uiso 1 1 calc R U . . .
C38 C 0.2098(4) 0.3820(3) 0.72649(10) 0.0249(7) Uani 1 1 d . . . . .
H38 H 0.260631 0.313208 0.726465 0.030 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
O1 C1 1.420(4) . ?
O1 C2 1.369(4) . ?
O2 C10 1.337(4) . ?
O2 C11 1.489(4) . ?
O3 C13 1.362(4) . ?
O3 C14 1.433(4) . ?
O4 C10 1.204(4) . ?
O5 C20 1.424(4) . ?
O5 C21 1.364(4) . ?
O6 C29 1.335(4) . ?
O6 C30 1.489(3) . ?
O7 C36 1.361(4) . ?
O7 C37 1.428(4) . ?
O8 C29 1.209(4) . ?
N1 C19 1.139(5) . ?
N2 C34 1.150(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.383(5) . ?
C2 C13 1.409(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(5) . ?
C5 C6 1.476(5) . ?
C5 C15 1.398(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.311(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.485(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.545(4) . ?
C8 C16 1.492(5) . ?
C9 C10 1.503(4) . ?
C9 C16 1.528(5) . ?
C9 C19 1.443(5) . ?
C11 C12 1.509(5) . ?
C11 C17 1.515(5) . ?
C11 C18 1.519(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.384(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(5) . ?
C21 C36 1.418(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 C25 1.479(5) . ?
C24 C38 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.321(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.492(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.545(4) . ?
C27 C35 1.482(5) . ?
C28 C29 1.494(4) . ?
C28 C34 1.444(4) . ?
C28 C35 1.525(4) . ?
C30 C31 1.513(5) . ?
C30 C32 1.509(4) . ?
C30 C33 1.522(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.382(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.0(3) . . ?
C10 O2 C11 120.9(2) . . ?
C13 O3 C14 116.5(3) . . ?
C21 O5 C20 116.7(3) . . ?
C29 O6 C30 120.2(2) . . ?
C36 O7 C37 117.2(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.6(3) . . ?
O1 C2 C13 114.3(3) . . ?
C3 C2 C13 119.1(3) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 123.7(3) . . ?
C4 C5 C15 118.0(3) . . ?
C15 C5 C6 118.3(3) . . ?
C5 C6 H6 116.2 . . ?
C7 C6 C5 127.7(3) . . ?
C7 C6 H6 116.2 . . ?
C6 C7 H7 118.5 . . ?
C6 C7 C8 122.9(3) . . ?
C8 C7 H7 118.5 . . ?
C7 C8 H8 115.8 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 C16 119.1(3) . . ?
C9 C8 H8 115.8 . . ?
C16 C8 H8 115.8 . . ?
C16 C8 C9 60.4(2) . . ?
C10 C9 C8 115.7(3) . . ?
C10 C9 C16 115.0(3) . . ?
C16 C9 C8 58.1(2) . . ?
C19 C9 C8 117.6(3) . . ?
C19 C9 C10 117.7(3) . . ?
C19 C9 C16 119.2(3) . . ?
O2 C10 C9 110.3(3) . . ?
O4 C10 O2 126.9(3) . . ?
O4 C10 C9 122.8(3) . . ?
O2 C11 C12 108.6(3) . . ?
O2 C11 C17 101.9(3) . . ?
O2 C11 C18 110.2(3) . . ?
C12 C11 C17 111.8(3) . . ?
C12 C11 C18 113.4(3) . . ?
C17 C11 C18 110.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C2 115.0(3) . . ?
O3 C13 C15 125.7(3) . . ?
C15 C13 C2 119.2(3) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15 118.9 . . ?
C13 C15 C5 122.1(3) . . ?
C13 C15 H15 118.9 . . ?
C8 C16 C9 61.5(2) . . ?
C8 C16 H16A 117.6 . . ?
C8 C16 H16B 117.6 . . ?
C9 C16 H16A 117.6 . . ?
C9 C16 H16B 117.6 . . ?
H16A C16 H16B 114.7 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C9 177.6(4) . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 125.9(3) . . ?
O5 C21 C36 114.2(3) . . ?
C22 C21 C36 119.9(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 123.3(3) . . ?
C38 C24 C23 119.3(3) . . ?
C38 C24 C25 117.4(3) . . ?
C24 C25 H25 116.5 . . ?
C26 C25 C24 127.1(3) . . ?
C26 C25 H25 116.5 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.4(3) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 H27 115.8 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 115.8 . . ?
C35 C27 C26 118.0(3) . . ?
C35 C27 H27 115.8 . . ?
C35 C27 C28 60.5(2) . . ?
C29 C28 C27 116.8(3) . . ?
C29 C28 C35 115.0(3) . . ?
C34 C28 C27 117.4(3) . . ?
C34 C28 C29 117.2(3) . . ?
C34 C28 C35 119.3(3) . . ?
C35 C28 C27 57.7(2) . . ?
O6 C29 C28 110.3(2) . . ?
O8 C29 O6 127.4(3) . . ?
O8 C29 C28 122.3(3) . . ?
O6 C30 C31 108.7(2) . . ?
O6 C30 C32 111.2(3) . . ?
O6 C30 C33 101.2(2) . . ?
C31 C30 C33 110.8(3) . . ?
C32 C30 C31 113.7(3) . . ?
C32 C30 C33 110.5(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C28 178.5(4) . . ?
C27 C35 C28 61.8(2) . . ?
C27 C35 H35A 117.6 . . ?
C27 C35 H35B 117.6 . . ?
C28 C35 H35A 117.6 . . ?
C28 C35 H35B 117.6 . . ?
H35A C35 H35B 114.7 . . ?
O7 C36 C21 115.4(3) . . ?
O7 C36 C38 125.5(3) . . ?
C38 C36 C21 119.1(3) . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C24 C38 H38 119.2 . . ?
C36 C38 C24 121.5(3) . . ?
C36 C38 H38 119.2 . . ?

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 C2 C3 C4 -178.1(3) . . . . ?
O1 C2 C13 O3 -1.7(4) . . . . ?
O1 C2 C13 C15 177.5(3) . . . . ?
O3 C13 C15 C5 -179.7(3) . . . . ?
O5 C21 C22 C23 -179.5(3) . . . . ?
O5 C21 C36 O7 -0.7(4) . . . . ?
O5 C21 C36 C38 179.1(3) . . . . ?
O7 C36 C38 C24 -179.9(3) . . . . ?
C1 O1 C2 C3 0.7(5) . . . . ?
C1 O1 C2 C13 -179.4(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C13 C15 C5 1.3(5) . . . . ?
C3 C2 C13 O3 178.3(3) . . . . ?
C3 C2 C13 C15 -2.6(5) . . . . ?
C3 C4 C5 C6 177.0(3) . . . . ?
C3 C4 C5 C15 -1.3(5) . . . . ?
C4 C5 C6 C7 -3.8(5) . . . . ?
C4 C5 C15 C13 0.7(5) . . . . ?
C5 C6 C7 C8 176.1(3) . . . . ?
C6 C5 C15 C13 -177.7(3) . . . . ?
C6 C7 C8 C9 133.8(3) . . . . ?
C6 C7 C8 C16 -156.0(3) . . . . ?
C7 C8 C9 C10 -146.3(3) . . . . ?
C7 C8 C9 C16 109.0(3) . . . . ?
C7 C8 C9 C19 0.2(4) . . . . ?
C7 C8 C16 C9 -108.6(3) . . . . ?
C8 C9 C10 O2 152.2(3) . . . . ?
C8 C9 C10 O4 -29.9(4) . . . . ?
C10 O2 C11 C12 66.4(3) . . . . ?
C10 O2 C11 C17 -175.5(3) . . . . ?
C10 O2 C11 C18 -58.3(4) . . . . ?
C10 C9 C16 C8 -105.9(3) . . . . ?
C11 O2 C10 O4 2.3(5) . . . . ?
C11 O2 C10 C9 -179.9(2) . . . . ?
C13 C2 C3 C4 2.0(5) . . . . ?
C14 O3 C13 C2 -178.8(3) . . . . ?
C14 O3 C13 C15 2.1(5) . . . . ?
C15 C5 C6 C7 174.5(3) . . . . ?
C16 C8 C9 C10 104.7(3) . . . . ?
C16 C8 C9 C19 -108.8(3) . . . . ?
C16 C9 C10 O2 -142.8(3) . . . . ?
C16 C9 C10 O4 35.1(4) . . . . ?
C19 C9 C10 O2 5.7(4) . . . . ?
C19 C9 C10 O4 -176.4(3) . . . . ?
C19 C9 C16 C8 106.1(3) . . . . ?
C20 O5 C21 C22 1.3(5) . . . . ?
C20 O5 C21 C36 -179.1(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C21 C36 C38 C24 0.4(5) . . . . ?
C22 C21 C36 O7 178.9(3) . . . . ?
C22 C21 C36 C38 -1.3(5) . . . . ?
C22 C23 C24 C25 178.7(3) . . . . ?
C22 C23 C24 C38 -1.3(5) . . . . ?
C23 C24 C25 C26 -3.5(5) . . . . ?
C23 C24 C38 C36 0.9(5) . . . . ?
C24 C25 C26 C27 174.3(3) . . . . ?
C25 C24 C38 C36 -179.1(3) . . . . ?
C25 C26 C27 C28 138.9(3) . . . . ?
C25 C26 C27 C35 -150.9(3) . . . . ?
C26 C27 C28 C29 -148.7(3) . . . . ?
C26 C27 C28 C34 -1.6(4) . . . . ?
C26 C27 C28 C35 107.4(3) . . . . ?
C26 C27 C35 C28 -110.2(3) . . . . ?
C27 C28 C29 O6 152.5(2) . . . . ?
C27 C28 C29 O8 -29.9(4) . . . . ?
C29 O6 C30 C31 67.8(3) . . . . ?
C29 O6 C30 C32 -58.1(3) . . . . ?
C29 O6 C30 C33 -175.6(2) . . . . ?
C29 C28 C35 C27 -107.1(3) . . . . ?
C30 O6 C29 O8 2.2(4) . . . . ?
C30 O6 C29 C28 179.7(2) . . . . ?
C34 C28 C29 O6 5.3(4) . . . . ?
C34 C28 C29 O8 -177.1(3) . . . . ?
C34 C28 C35 C27 105.7(3) . . . . ?
C35 C27 C28 C29 103.9(3) . . . . ?
C35 C27 C28 C34 -109.0(3) . . . . ?
C35 C28 C29 O6 -142.6(3) . . . . ?
C35 C28 C29 O8 34.9(4) . . . . ?
C36 C21 C22 C23 0.9(5) . . . . ?
C37 O7 C36 C21 178.3(3) . . . . ?
C37 O7 C36 C38 -1.4(5) . . . . ?
C38 C24 C25 C26 176.5(3) . . . . ?

_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_thc_zsq_prd2chno_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357748'
loop_
_audit_author_name
_audit_author_address
'Zhong Siqi'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 N O4'
_chemical_formula_sum            'C29 H41 N O4'
_chemical_formula_weight         467.63
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3225(10)
_cell_length_b                   6.1223(4)
_cell_length_c                   16.2206(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.717(3)
_cell_angle_gamma                90
_cell_volume                     1302.20(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      61.81
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0898 after correction.
The Ratio of minimum to maximum transmission is 0.8525.
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    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sheet
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30891
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.927
_diffrn_reflns_theta_min         2.588
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5626
_reflns_number_total             6154
_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       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 2347 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(11)
_refine_ls_extinction_coef       0.0044(13)
_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   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.111
_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)+(0.0567P)²+0.1051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C22(H22)
1.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.25022(10) 0.3742(2) 0.64010(8) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.31113(11) 0.6856(2) -0.08967(8) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.15030(11) 0.6541(3) 0.56102(8) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.44701(17) 0.9055(4) -0.03396(14) 0.0571(7) Uani 1 1 d . . . . .
N1 N 0.49470(14) 0.4467(3) 0.67148(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.23034(18) 0.0939(4) 0.72942(14) 0.0275(5) Uani 1 1 d . . . . .
H1A H 0.257337 -0.005107 0.696867 0.041 Uiso 1 1 calc R U . . .
H1B H 0.184914 0.012938 0.750264 0.041 Uiso 1 1 calc R U . . .
H1C H 0.286903 0.155851 0.781340 0.041 Uiso 1 1 calc R U . . .
C2 C 0.17139(16) 0.2765(4) 0.66730(13) 0.0195(4) Uani 1 1 d . . . . .
C3 C 0.22983(15) 0.5554(3) 0.58997(11) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.32114(15) 0.6257(3) 0.57342(12) 0.0165(4) Uani 1 1 d . . . . .
C5 C 0.30472(15) 0.6885(3) 0.47332(11) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.20133(15) 0.6533(3) 0.40104(11) 0.0161(4) Uani 1 1 d . . . . .
H6 H 0.144227 0.715701 0.408024 0.019 Uiso 1 1 calc R U . . .
C7 C 0.18541(14) 0.5370(3) 0.32643(12) 0.0158(4) Uani 1 1 d . . . . .
C8 C 0.08208(15) 0.5395(4) 0.24864(12) 0.0175(4) Uani 1 1 d . . . . .
H8A H 0.031881 0.614608 0.266513 0.021 Uiso 1 1 calc R U . . .
H8B H 0.058205 0.388182 0.230621 0.021 Uiso 1 1 calc R U . . .
C9 C 0.09231(14) 0.6608(3) 0.16969(11) 0.0160(4) Uani 1 1 d . . . . .
H9A H 0.026663 0.652454 0.116387 0.019 Uiso 1 1 calc R U . . .
H9B H 0.106998 0.816747 0.185790 0.019 Uiso 1 1 calc R U . . .
C10 C 0.17680(14) 0.5661(3) 0.14539(12) 0.0144(4) Uani 1 1 d . . . . .
H10 H 0.156551 0.414850 0.121629 0.017 Uiso 1 1 calc R U . . .
C11 C 0.19291(14) 0.7006(3) 0.07303(11) 0.0150(4) Uani 1 1 d . . . . .
H11 H 0.217995 0.847035 0.100190 0.018 Uiso 1 1 calc R U . . .
C12 C 0.27557(15) 0.6061(3) 0.04502(12) 0.0155(4) Uani 1 1 d . . . . .
C13 C 0.26852(15) 0.7695(3) -0.02859(12) 0.0165(4) Uani 1 1 d . . . . .
H13 H 0.303740 0.908390 -0.000539 0.020 Uiso 1 1 calc R U . . .
C14 C 0.40130(17) 0.7625(4) -0.08400(14) 0.0245(5) Uani 1 1 d . . . . .
C15 C 0.43502(17) 0.6489(4) -0.14918(13) 0.0269(5) Uani 1 1 d . . . . .
H15A H 0.412537 0.732806 -0.205294 0.040 Uiso 1 1 calc R U . . .
H15B H 0.405017 0.502369 -0.161790 0.040 Uiso 1 1 calc R U . . .
H15C H 0.509553 0.637201 -0.123082 0.040 Uiso 1 1 calc R U . . .
C16 C 0.08373(16) 0.1888(4) 0.58408(13) 0.0223(4) Uani 1 1 d . . . . .
H16A H 0.048330 0.310832 0.544851 0.033 Uiso 1 1 calc R U . . .
H16B H 0.035848 0.109360 0.602462 0.033 Uiso 1 1 calc R U . . .
H16C H 0.110648 0.089900 0.551416 0.033 Uiso 1 1 calc R U . . .
C17 C 0.13604(19) 0.4446(4) 0.71776(15) 0.0270(5) Uani 1 1 d . . . . .
H17A H 0.195466 0.519359 0.762241 0.040 Uiso 1 1 calc R U . . .
H17B H 0.098330 0.370987 0.748515 0.040 Uiso 1 1 calc R U . . .
H17C H 0.091587 0.551613 0.675013 0.040 Uiso 1 1 calc R U . . .
C18 C 0.32109(16) 0.8608(3) 0.54243(12) 0.0187(4) Uani 1 1 d . . . . .
H18A H 0.261915 0.953229 0.536238 0.022 Uiso 1 1 calc R U . . .
H18B H 0.387205 0.938889 0.565109 0.022 Uiso 1 1 calc R U . . .
C19 C 0.39028(15) 0.6341(4) 0.44468(11) 0.0178(4) Uani 1 1 d . . . . .
H19A H 0.455507 0.623818 0.498341 0.021 Uiso 1 1 calc R U . . .
H19B H 0.396849 0.751139 0.405224 0.021 Uiso 1 1 calc R U . . .
C20 C 0.36762(15) 0.4182(3) 0.39447(12) 0.0181(4) Uani 1 1 d . . . . .
H20A H 0.362062 0.302524 0.434910 0.022 Uiso 1 1 calc R U . . .
H20B H 0.425427 0.380248 0.378447 0.022 Uiso 1 1 calc R U . . .
C21 C 0.26868(14) 0.4220(3) 0.30798(11) 0.0147(4) Uani 1 1 d . . . . .
C22 C 0.28040(14) 0.5525(3) 0.22921(11) 0.0145(4) Uani 1 1 d . . . . .
H22 H 0.298127 0.705718 0.251411 0.017 Uiso 1 1 calc R U . . .
C23 C 0.24982(17) 0.3760(4) 0.00350(13) 0.0210(4) Uani 1 1 d . . . . .
H23A H 0.186240 0.381502 -0.050768 0.031 Uiso 1 1 calc R U . . .
H23B H 0.241636 0.275742 0.047232 0.031 Uiso 1 1 calc R U . . .
H23C H 0.305226 0.324267 -0.012378 0.031 Uiso 1 1 calc R U . . .
C24 C 0.15321(16) 0.8124(4) -0.08121(12) 0.0193(4) Uani 1 1 d . . . . .
H24A H 0.126192 0.725009 -0.137289 0.023 Uiso 1 1 calc R U . . .
H24B H 0.140527 0.968907 -0.097083 0.023 Uiso 1 1 calc R U . . .
C25 C 0.10184(16) 0.7430(4) -0.01715(12) 0.0193(4) Uani 1 1 d . . . . .
H25A H 0.057736 0.861018 -0.011111 0.023 Uiso 1 1 calc R U . . .
H25B H 0.060425 0.609280 -0.039267 0.023 Uiso 1 1 calc R U . . .
C26 C 0.37691(15) 0.6047(3) 0.12761(12) 0.0181(4) Uani 1 1 d . . . . .
H26A H 0.397112 0.756585 0.147939 0.022 Uiso 1 1 calc R U . . .
H26B H 0.430564 0.540053 0.111339 0.022 Uiso 1 1 calc R U . . .
C27 C 0.36780(15) 0.4719(4) 0.20477(12) 0.0187(4) Uani 1 1 d . . . . .
H27A H 0.356214 0.316405 0.186797 0.022 Uiso 1 1 calc R U . . .
H27B H 0.432842 0.481931 0.258638 0.022 Uiso 1 1 calc R U . . .
C28 C 0.24054(17) 0.1814(4) 0.28160(13) 0.0219(4) Uani 1 1 d . . . . .
H28A H 0.221459 0.110896 0.326833 0.033 Uiso 1 1 calc R U . . .
H28B H 0.299287 0.105449 0.278506 0.033 Uiso 1 1 calc R U . . .
H28C H 0.182992 0.174779 0.222698 0.033 Uiso 1 1 calc R U . . .
C29 C 0.41731(16) 0.5248(4) 0.62843(12) 0.0183(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.493(2) . ?
O1 C3 1.336(2) . ?
O2 C13 1.451(2) . ?
O2 C14 1.342(3) . ?
O3 C3 1.205(2) . ?
O4 C14 1.194(3) . ?
N1 C29 1.150(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.514(3) . ?
C2 C16 1.524(3) . ?
C2 C17 1.523(3) . ?
C3 C4 1.500(3) . ?
C4 C5 1.591(2) . ?
C4 C18 1.524(3) . ?
C4 C29 1.445(3) . ?
C5 C6 1.489(3) . ?
C5 C18 1.488(3) . ?
C5 C19 1.512(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.342(3) . ?
C7 C8 1.510(2) . ?
C7 C21 1.515(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.538(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.530(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(3) . ?
C10 C22 1.560(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.541(3) . ?
C11 C25 1.541(2) . ?
C12 C13 1.529(3) . ?
C12 C23 1.541(3) . ?
C12 C26 1.529(2) . ?
C13 H13 1.0000 . ?
C13 C24 1.546(3) . ?
C14 C15 1.498(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.542(2) . ?
C21 C22 1.572(3) . ?
C21 C28 1.542(3) . ?
C22 H22 1.0000 . ?
C22 C27 1.538(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.554(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.541(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C3 O1 C2 120.42(16) . . ?
C14 O2 C13 119.10(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 101.95(16) . . ?
O1 C2 C16 109.33(15) . . ?
O1 C2 C17 110.03(17) . . ?
C1 C2 C16 111.69(18) . . ?
C1 C2 C17 110.98(17) . . ?
C17 C2 C16 112.36(18) . . ?
O1 C3 C4 110.75(16) . . ?
O3 C3 O1 126.45(19) . . ?
O3 C3 C4 122.80(18) . . ?
C3 C4 C5 118.05(15) . . ?
C3 C4 C18 116.44(18) . . ?
C18 C4 C5 56.99(12) . . ?
C29 C4 C3 116.74(17) . . ?
C29 C4 C5 116.52(17) . . ?
C29 C4 C18 118.78(18) . . ?
C6 C5 C4 117.42(16) . . ?
C6 C5 C19 113.48(15) . . ?
C18 C5 C4 59.24(12) . . ?
C18 C5 C6 120.11(18) . . ?
C18 C5 C19 119.08(17) . . ?
C19 C5 C4 117.05(15) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.77(18) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 120.13(19) . . ?
C6 C7 C21 124.26(17) . . ?
C8 C7 C21 115.12(16) . . ?
C7 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C7 C8 C9 108.13(16) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.45(16) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10 108.3 . . ?
C9 C10 C22 111.67(14) . . ?
C11 C10 C9 111.96(15) . . ?
C11 C10 H10 108.3 . . ?
C11 C10 C22 108.30(15) . . ?
C22 C10 H10 108.3 . . ?
C10 C11 H11 106.5 . . ?
C10 C11 C12 113.35(15) . . ?
C10 C11 C25 119.30(16) . . ?
C12 C11 H11 106.5 . . ?
C25 C11 H11 106.5 . . ?
C25 C11 C12 103.93(14) . . ?
C11 C12 C23 113.24(17) . . ?
C13 C12 C11 99.65(15) . . ?
C13 C12 C23 109.13(15) . . ?
C26 C12 C11 108.36(14) . . ?
C26 C12 C13 115.41(16) . . ?
C26 C12 C23 110.71(16) . . ?
O2 C13 C12 112.82(16) . . ?
O2 C13 H13 109.8 . . ?
O2 C13 C24 109.42(15) . . ?
C12 C13 H13 109.8 . . ?
C12 C13 C24 105.22(16) . . ?
C24 C13 H13 109.8 . . ?
O2 C14 C15 111.29(18) . . ?
O4 C14 O2 123.6(2) . . ?
O4 C14 C15 125.1(2) . . ?
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 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C18 H18A 117.4 . . ?
C4 C18 H18B 117.4 . . ?
C5 C18 C4 63.77(13) . . ?
C5 C18 H18A 117.4 . . ?
C5 C18 H18B 117.4 . . ?
H18A C18 H18B 114.4 . . ?
C5 C19 H19A 109.8 . . ?
C5 C19 H19B 109.8 . . ?
C5 C19 C20 109.38(17) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.27(16) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C7 C21 C20 109.61(15) . . ?
C7 C21 C22 105.91(15) . . ?
C7 C21 C28 111.11(17) . . ?
C20 C21 C22 112.80(16) . . ?
C28 C21 C20 106.27(16) . . ?
C28 C21 C22 111.20(15) . . ?
C10 C22 C21 111.11(15) . . ?
C10 C22 H22 106.2 . . ?
C21 C22 H22 106.2 . . ?
C27 C22 C10 112.32(14) . . ?
C27 C22 C21 114.21(15) . . ?
C27 C22 H22 106.2 . . ?
C12 C23 H23A 109.5 . . ?
C12 C23 H23B 109.5 . . ?
C12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C24 H24A 110.6 . . ?
C13 C24 H24B 110.6 . . ?
C13 C24 C25 105.80(15) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.6 . . ?
C25 C24 H24B 110.6 . . ?
C11 C25 C24 103.48(16) . . ?
C11 C25 H25A 111.1 . . ?
C11 C25 H25B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
C12 C26 C27 110.73(16) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C22 C27 C26 112.54(16) . . ?
C22 C27 H27A 109.1 . . ?
C22 C27 H27B 109.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C29 C4 178.8(2) . . ?

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 C3 C4 C5 132.83(18) . . . . ?
O1 C3 C4 C18 -162.28(15) . . . . ?
O1 C3 C4 C29 -13.8(2) . . . . ?
O2 C13 C24 C25 141.64(16) . . . . ?
O3 C3 C4 C5 -47.4(3) . . . . ?
O3 C3 C4 C18 17.5(3) . . . . ?
O3 C3 C4 C29 165.96(18) . . . . ?
C2 O1 C3 O3 -1.3(3) . . . . ?
C2 O1 C3 C4 178.44(15) . . . . ?
C3 O1 C2 C1 -174.42(16) . . . . ?
C3 O1 C2 C16 67.3(2) . . . . ?
C3 O1 C2 C17 -56.6(2) . . . . ?
C3 C4 C5 C6 -5.6(3) . . . . ?
C3 C4 C5 C18 104.8(2) . . . . ?
C3 C4 C5 C19 -145.86(18) . . . . ?
C3 C4 C18 C5 -107.65(18) . . . . ?
C4 C5 C6 C7 -126.5(2) . . . . ?
C4 C5 C19 C20 96.72(19) . . . . ?
C5 C6 C7 C8 -169.36(18) . . . . ?
C5 C6 C7 C21 2.2(3) . . . . ?
C5 C19 C20 C21 61.3(2) . . . . ?
C6 C5 C18 C4 105.92(19) . . . . ?
C6 C5 C19 C20 -45.1(2) . . . . ?
C6 C7 C8 C9 111.4(2) . . . . ?
C6 C7 C21 C20 11.8(3) . . . . ?
C6 C7 C21 C22 -110.1(2) . . . . ?
C6 C7 C21 C28 129.0(2) . . . . ?
C7 C8 C9 C10 53.8(2) . . . . ?
C7 C21 C22 C10 -56.16(18) . . . . ?
C7 C21 C22 C27 175.53(15) . . . . ?
C8 C7 C21 C20 -176.23(17) . . . . ?
C8 C7 C21 C22 61.8(2) . . . . ?
C8 C7 C21 C28 -59.1(2) . . . . ?
C8 C9 C10 C11 -174.65(14) . . . . ?
C8 C9 C10 C22 -53.0(2) . . . . ?
C9 C10 C11 C12 -178.42(15) . . . . ?
C9 C10 C11 C25 -55.5(2) . . . . ?
C9 C10 C22 C21 54.5(2) . . . . ?
C9 C10 C22 C27 -176.21(17) . . . . ?
C10 C11 C12 C13 177.67(14) . . . . ?
C10 C11 C12 C23 61.90(19) . . . . ?
C10 C11 C12 C26 -61.3(2) . . . . ?
C10 C11 C25 C24 -161.98(17) . . . . ?
C10 C22 C27 C26 52.5(2) . . . . ?
C11 C10 C22 C21 178.20(15) . . . . ?
C11 C10 C22 C27 -52.5(2) . . . . ?
C11 C12 C13 O2 -159.89(15) . . . . ?
C11 C12 C13 C24 -40.67(18) . . . . ?
C11 C12 C26 C27 57.3(2) . . . . ?
C12 C11 C25 C24 -34.57(19) . . . . ?
C12 C13 C24 C25 20.2(2) . . . . ?
C12 C26 C27 C22 -55.0(2) . . . . ?
C13 O2 C14 O4 -3.8(3) . . . . ?
C13 O2 C14 C15 177.22(17) . . . . ?
C13 C12 C26 C27 168.02(17) . . . . ?
C13 C24 C25 C11 8.8(2) . . . . ?
C14 O2 C13 C12 -106.4(2) . . . . ?
C14 O2 C13 C24 136.83(18) . . . . ?
C18 C4 C5 C6 -110.4(2) . . . . ?
C18 C4 C5 C19 109.3(2) . . . . ?
C18 C5 C6 C7 164.87(19) . . . . ?
C18 C5 C19 C20 164.81(16) . . . . ?
C19 C5 C6 C7 15.1(3) . . . . ?
C19 C5 C18 C4 -105.94(19) . . . . ?
C19 C20 C21 C7 -43.5(2) . . . . ?
C19 C20 C21 C22 74.3(2) . . . . ?
C19 C20 C21 C28 -163.63(17) . . . . ?
C20 C21 C22 C10 -176.06(16) . . . . ?
C20 C21 C22 C27 55.6(2) . . . . ?
C21 C7 C8 C9 -60.9(2) . . . . ?
C21 C22 C27 C26 -179.77(15) . . . . ?
C22 C10 C11 C12 58.02(19) . . . . ?
C22 C10 C11 C25 -179.09(16) . . . . ?
C23 C12 C13 O2 -41.0(2) . . . . ?
C23 C12 C13 C24 78.18(19) . . . . ?
C23 C12 C26 C27 -67.4(2) . . . . ?
C25 C11 C12 C13 46.65(18) . . . . ?
C25 C11 C12 C23 -69.12(19) . . . . ?
C25 C11 C12 C26 167.65(16) . . . . ?
C26 C12 C13 O2 84.4(2) . . . . ?
C26 C12 C13 C24 -156.42(16) . . . . ?
C28 C21 C22 C10 64.7(2) . . . . ?
C28 C21 C22 C27 -63.6(2) . . . . ?
C29 C4 C5 C6 141.08(19) . . . . ?
C29 C4 C5 C18 -108.5(2) . . . . ?
C29 C4 C5 C19 0.8(3) . . . . ?
C29 C4 C18 C5 104.52(19) . . . . ?

_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_thc_zsq_chon_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357750'
loop_
_audit_author_name
_audit_author_address
'Zhong Siqi' 'Southern University of Science and Technology'
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H35 N O4'
_chemical_formula_sum            'C29 H35 N O4'
_chemical_formula_weight         461.58
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   5.8415(5)
_cell_length_b                   13.2849(12)
_cell_length_c                   32.366(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2511.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.92
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0943 after correction.
The Ratio of minimum to maximum transmission is 0.8052.
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    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.4
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            24513
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.964
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                4793
_reflns_number_total             5087
_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       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT 2014'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(9)
_refine_ls_extinction_coef       0.0038(7)
_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   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.056
_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)+(0.0520P)²+0.4361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1-O3 \\sim C1-O3A
 with sigma of 0.02
 O1-C1 \\sim O1-C1A
 with sigma of 0.02
 C16-C1 \\sim C16-C1A
 with sigma of 0.02
 C1-O3 \\sim C1A-O3
 with sigma of 0.02
 C1-O3A \\sim C1A-O3A
 with sigma of 0.02
 C16-C1A \\sim C16A-C1A
 with sigma of 0.02
 C16-C1 \\sim C16A-C1
 with sigma of 0.02
 O1-C1A \\sim O1A-C1A
 with sigma of 0.02
 O1-C14 \\sim O1A-C14
 with sigma of 0.02
 O1-C1 \\sim O1A-C1
 with sigma of 0.02
2. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=FVAR(1)
 Fixed Sof: O1(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C1(0.5) C1A(0.5)
 C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5) O1A(0.5)
3.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C24(H24)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,
 H23B), C28(H28A,H28B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C26(H26), C27(H27)
3.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C16A(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O4 O 0.6769(2) 0.32804(10) 0.44029(4) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.9708(2) 0.41215(10) 0.41024(4) 0.0299(3) Uani 1 1 d . . . . .
O1 O -0.0950(14) 0.2602(7) 0.0802(2) 0.0510(19) Uani 0.5 1 d D . P A 1
N2 N 0.6422(3) 0.08709(13) 0.40681(6) 0.0360(4) Uani 1 1 d . . . . .
C30 C 0.4111(4) 0.36130(16) 0.49242(6) 0.0317(4) Uani 1 1 d . . . . .
H30A H 0.291726 0.339495 0.473121 0.048 Uiso 1 1 calc R U . . .
H30B H 0.346285 0.409498 0.512137 0.048 Uiso 1 1 calc R U . . .
H30C H 0.470605 0.302774 0.507405 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6036(3) 0.41091(14) 0.46866(6) 0.0251(4) Uani 1 1 d . . . . .
C31 C 0.8573(3) 0.33757(14) 0.41558(5) 0.0231(4) Uani 1 1 d . . . . .
C4 C 0.9077(3) 0.24012(15) 0.39388(6) 0.0272(4) Uani 1 1 d . . . . .
C5 C 1.0200(3) 0.24838(17) 0.35016(6) 0.0316(5) Uani 1 1 d . . . . .
H5 H 1.049172 0.318803 0.340598 0.038 Uiso 1 1 calc R U . . .
C6 C 0.9406(3) 0.17843(16) 0.31735(6) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.7738(3) 0.21335(15) 0.28417(6) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.7822(4) 0.12262(15) 0.25428(6) 0.0289(4) Uani 1 1 d . . . . .
H8 H 0.926319 0.130546 0.237911 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5882(4) 0.12669(14) 0.22335(6) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.441037 0.132708 0.238931 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5701(4) 0.03625(15) 0.19435(6) 0.0311(4) Uani 1 1 d . . . . .
H10A H 0.701165 0.035853 0.174954 0.037 Uiso 1 1 calc R U . . .
H10B H 0.573869 -0.026947 0.210540 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3464(4) 0.04312(14) 0.17032(6) 0.0310(4) Uani 1 1 d . . . . .
H11A H 0.351831 -0.004956 0.146970 0.037 Uiso 1 1 calc R U . . .
H11B H 0.218856 0.022678 0.188635 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2977(4) 0.14736(14) 0.15361(6) 0.0288(4) Uani 1 1 d . . . . .
C13 C 0.1159(4) 0.15823(16) 0.12599(6) 0.0324(5) Uani 1 1 d . . . . .
H13 H 0.030059 0.100860 0.117802 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0601(6) 0.25187(17) 0.11050(7) 0.0477(7) Uani 1 1 d D . . . .
C16 C -0.389(2) 0.2989(9) 0.0310(2) 0.058(2) Uani 0.5 1 d . . P A 1
H16A H -0.457775 0.232832 0.035986 0.087 Uiso 0.5 1 calc R U P A 1
H16B H -0.370023 0.309139 0.001158 0.087 Uiso 0.5 1 calc R U P A 1
H16C H -0.487984 0.351586 0.042244 0.087 Uiso 0.5 1 calc R U P A 1
C17 C 0.5155(4) 0.49910(15) 0.44363(7) 0.0323(4) Uani 1 1 d . . . . .
H17A H 0.642788 0.529982 0.428511 0.048 Uiso 1 1 calc R U . . .
H17B H 0.447032 0.548957 0.462215 0.048 Uiso 1 1 calc R U . . .
H17C H 0.399802 0.475448 0.423981 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7987(4) 0.43834(17) 0.49741(6) 0.0337(5) Uani 1 1 d . . . . .
H18A H 0.863120 0.376904 0.509485 0.051 Uiso 1 1 calc R U . . .
H18B H 0.741365 0.482019 0.519505 0.051 Uiso 1 1 calc R U . . .
H18C H 0.917770 0.473820 0.481825 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9634(4) 0.07885(17) 0.31651(7) 0.0369(5) Uani 1 1 d . . . . .
H19 H 1.057521 0.041643 0.334945 0.044 Uiso 1 1 calc R U . . .
C20 C 0.8204(4) 0.03213(16) 0.28240(7) 0.0362(5) Uani 1 1 d . . . . .
H20A H 0.673910 0.005319 0.293150 0.043 Uiso 1 1 calc R U . . .
H20B H 0.904475 -0.022256 0.268013 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5416(3) 0.22637(14) 0.30604(6) 0.0267(4) Uani 1 1 d . . . . .
H21A H 0.554121 0.279283 0.327018 0.040 Uiso 1 1 calc R U . . .
H21B H 0.498060 0.162876 0.319307 0.040 Uiso 1 1 calc R U . . .
H21C H 0.424826 0.245228 0.285727 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8292(4) 0.30676(16) 0.25857(6) 0.0365(5) Uani 1 1 d . . . . .
H22A H 0.985457 0.300743 0.247002 0.044 Uiso 1 1 calc R U . . .
H22B H 0.824748 0.367133 0.276485 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6549(5) 0.31875(16) 0.22308(6) 0.0383(5) Uani 1 1 d . . . . .
H23A H 0.707231 0.373683 0.204691 0.046 Uiso 1 1 calc R U . . .
H23B H 0.505807 0.339241 0.234947 0.046 Uiso 1 1 calc R U . . .
C24 C 0.6187(4) 0.22267(15) 0.19681(6) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.761744 0.212935 0.180302 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4240(5) 0.23208(15) 0.16603(6) 0.0355(5) Uani 1 1 d . . . . .
C26 C 0.3634(7) 0.32475(18) 0.14887(7) 0.0605(9) Uani 1 1 d . . . . .
H26 H 0.449829 0.382637 0.156209 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1824(7) 0.33572(19) 0.12156(8) 0.0706(11) Uani 1 1 d . . . . .
H27 H 0.143804 0.399988 0.110731 0.085 Uiso 1 1 calc R U . . .
C28 C 1.1600(4) 0.21629(19) 0.38598(7) 0.0376(5) Uani 1 1 d . . . . .
H28A H 1.274991 0.264456 0.396657 0.045 Uiso 1 1 calc R U . . .
H28B H 1.207453 0.144811 0.387194 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7578(3) 0.15554(15) 0.40143(6) 0.0270(4) Uani 1 1 d . . . . .
C1 C -0.1666(9) 0.3036(3) 0.05090(13) 0.0310(10) Uani 0.5 1 d . . P A 1
O3 O -0.0091(6) 0.3487(3) 0.03818(9) 0.0645(11) Uani 0.667(5) 1 d . . P A 1
O3A O -0.2066(11) 0.4104(4) 0.1040(2) 0.075(3) Uani 0.333(5) 1 d . . P A 2
C1A C -0.2217(14) 0.3382(6) 0.0796(4) 0.093(3) Uani 0.5 1 d . . P A 2
C16A C -0.424(2) 0.3178(9) 0.0480(3) 0.065(2) Uani 0.5 1 d . . P A 2
H16D H -0.363188 0.314518 0.019863 0.098 Uiso 0.5 1 calc R U P A 2
H16E H -0.536650 0.372385 0.049872 0.098 Uiso 0.5 1 calc R U P A 2
H16F H -0.498545 0.253715 0.054866 0.098 Uiso 0.5 1 calc R U P A 2
O1A O -0.1665(12) 0.2496(7) 0.0887(2) 0.0414(15) Uani 0.5 1 d D . 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
O4 C2 1.496(2) . ?
O4 C31 1.329(2) . ?
O2 C31 1.205(2) . ?
O1 C14 1.340(9) . ?
O1 C1 1.186(9) . ?
N2 C29 1.146(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C2 1.513(3) . ?
C2 C17 1.514(3) . ?
C2 C18 1.516(3) . ?
C31 C4 1.502(2) . ?
C4 C5 1.564(3) . ?
C4 C28 1.529(3) . ?
C4 C29 1.445(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.486(3) . ?
C5 C28 1.481(3) . ?
C6 C7 1.522(3) . ?
C6 C19 1.330(3) . ?
C7 C8 1.546(2) . ?
C7 C21 1.540(3) . ?
C7 C22 1.527(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.513(3) . ?
C8 C20 1.524(3) . ?
C9 H9 1.0000 . ?
C9 C10 1.528(2) . ?
C9 C24 1.548(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(3) . ?
C12 C13 1.395(3) . ?
C12 C25 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 C27 1.371(4) . ?
C14 O1A 1.500(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C1 1.450(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.517(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.543(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.548(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.517(3) . ?
C25 C26 1.396(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C1 O3 1.173(6) . ?
O3A C1A 1.246(12) . ?
C1A C16A 1.587(14) . ?
C1A O1A 1.256(12) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
C31 O4 C2 121.75(14) . . ?
C1 O1 C14 149.7(7) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
O4 C2 C30 101.78(15) . . ?
O4 C2 C17 109.77(15) . . ?
O4 C2 C18 109.78(15) . . ?
C30 C2 C17 110.88(17) . . ?
C30 C2 C18 110.57(17) . . ?
C17 C2 C18 113.44(17) . . ?
O4 C31 C4 110.77(16) . . ?
O2 C31 O4 126.96(17) . . ?
O2 C31 C4 122.27(17) . . ?
C31 C4 C5 116.42(17) . . ?
C31 C4 C28 116.45(17) . . ?
C28 C4 C5 57.23(14) . . ?
C29 C4 C31 118.19(16) . . ?
C29 C4 C5 117.51(17) . . ?
C29 C4 C28 116.82(18) . . ?
C4 C5 H5 114.7 . . ?
C6 C5 C4 118.16(17) . . ?
C6 C5 H5 114.7 . . ?
C28 C5 C4 60.22(13) . . ?
C28 C5 H5 114.7 . . ?
C28 C5 C6 123.5(2) . . ?
C5 C6 C7 120.90(18) . . ?
C19 C6 C5 127.3(2) . . ?
C19 C6 C7 110.67(18) . . ?
C6 C7 C8 100.56(15) . . ?
C6 C7 C21 105.89(15) . . ?
C6 C7 C22 119.65(17) . . ?
C21 C7 C8 113.79(16) . . ?
C22 C7 C8 106.69(16) . . ?
C22 C7 C21 110.18(17) . . ?
C7 C8 H8 106.0 . . ?
C9 C8 C7 111.23(16) . . ?
C9 C8 H8 106.0 . . ?
C9 C8 C20 122.19(18) . . ?
C20 C8 C7 104.23(15) . . ?
C20 C8 H8 106.0 . . ?
C8 C9 H9 108.2 . . ?
C8 C9 C10 115.47(16) . . ?
C8 C9 C24 108.08(17) . . ?
C10 C9 H9 108.2 . . ?
C10 C9 C24 108.35(15) . . ?
C24 C9 H9 108.2 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.01(17) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.49(17) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 117.82(18) . . ?
C13 C12 C25 120.01(19) . . ?
C25 C12 C11 122.14(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
O1 C14 C13 120.0(4) . . ?
O1 C14 C27 118.5(4) . . ?
C13 C14 O1A 111.2(4) . . ?
C27 C14 C13 121.0(2) . . ?
C27 C14 O1A 126.8(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C19 H19 124.3 . . ?
C6 C19 C20 111.5(2) . . ?
C20 C19 H19 124.3 . . ?
C8 C20 H20A 111.6 . . ?
C8 C20 H20B 111.6 . . ?
C19 C20 C8 101.09(17) . . ?
C19 C20 H20A 111.6 . . ?
C19 C20 H20B 111.6 . . ?
H20A C20 H20B 109.4 . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.6 . . ?
C7 C22 H22B 109.6 . . ?
C7 C22 C23 110.37(17) . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.43(19) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C9 C24 C23 112.97(15) . . ?
C9 C24 H24 106.6 . . ?
C23 C24 H24 106.6 . . ?
C25 C24 C9 110.23(17) . . ?
C25 C24 C23 113.26(19) . . ?
C25 C24 H24 106.6 . . ?
C12 C25 C24 121.05(18) . . ?
C26 C25 C12 117.4(2) . . ?
C26 C25 C24 121.6(2) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.7(2) . . ?
C27 C26 H26 118.7 . . ?
C14 C27 C26 118.6(2) . . ?
C14 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C4 C28 H28A 117.5 . . ?
C4 C28 H28B 117.5 . . ?
C5 C28 C4 62.55(13) . . ?
C5 C28 H28A 117.5 . . ?
C5 C28 H28B 117.5 . . ?
H28A C28 H28B 114.6 . . ?
N2 C29 C4 178.4(2) . . ?
O1 C1 C16 130.6(7) . . ?
O3 C1 O1 104.6(5) . . ?
O3 C1 C16 124.6(5) . . ?
O3A C1A C16A 126.3(8) . . ?
O3A C1A O1A 123.6(9) . . ?
O1A C1A C16A 100.5(8) . . ?
C1A C16A H16D 109.5 . . ?
C1A C16A H16E 109.5 . . ?
C1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C1A O1A C14 108.6(7) . . ?

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 C31 C4 C5 150.15(16) . . . . ?
O4 C31 C4 C28 -145.19(18) . . . . ?
O4 C31 C4 C29 1.8(2) . . . . ?
O2 C31 C4 C5 -29.9(3) . . . . ?
O2 C31 C4 C28 34.7(3) . . . . ?
O2 C31 C4 C29 -178.30(18) . . . . ?
O1 C14 C27 C26 -171.5(4) . . . . ?
C2 O4 C31 O2 -5.9(3) . . . . ?
C2 O4 C31 C4 173.98(15) . . . . ?
C31 O4 C2 C30 -174.84(15) . . . . ?
C31 O4 C2 C17 67.7(2) . . . . ?
C31 O4 C2 C18 -57.7(2) . . . . ?
C31 C4 C5 C6 -139.73(19) . . . . ?
C31 C4 C5 C28 105.8(2) . . . . ?
C31 C4 C28 C5 -105.71(19) . . . . ?
C4 C5 C6 C7 101.3(2) . . . . ?
C4 C5 C6 C19 -65.1(3) . . . . ?
C5 C6 C7 C8 170.02(17) . . . . ?
C5 C6 C7 C21 -71.3(2) . . . . ?
C5 C6 C7 C22 53.8(3) . . . . ?
C5 C6 C19 C20 168.72(19) . . . . ?
C6 C5 C28 C4 -105.9(2) . . . . ?
C6 C7 C8 C9 166.37(16) . . . . ?
C6 C7 C8 C20 32.9(2) . . . . ?
C6 C7 C22 C23 171.89(17) . . . . ?
C6 C19 C20 C8 20.1(2) . . . . ?
C7 C6 C19 C20 1.1(3) . . . . ?
C7 C8 C9 C10 -175.61(17) . . . . ?
C7 C8 C9 C24 62.9(2) . . . . ?
C7 C8 C20 C19 -32.3(2) . . . . ?
C7 C22 C23 C24 -50.3(2) . . . . ?
C8 C7 C22 C23 58.9(2) . . . . ?
C8 C9 C10 C11 170.67(17) . . . . ?
C8 C9 C24 C23 -50.5(2) . . . . ?
C8 C9 C24 C25 -178.30(16) . . . . ?
C9 C8 C20 C19 -159.28(17) . . . . ?
C9 C10 C11 C12 44.7(2) . . . . ?
C9 C24 C25 C12 -22.9(3) . . . . ?
C9 C24 C25 C26 157.2(2) . . . . ?
C10 C9 C24 C23 -176.3(2) . . . . ?
C10 C9 C24 C25 55.9(2) . . . . ?
C10 C11 C12 C13 170.45(17) . . . . ?
C10 C11 C12 C25 -11.6(3) . . . . ?
C11 C12 C13 C14 178.5(2) . . . . ?
C11 C12 C25 C24 0.6(3) . . . . ?
C11 C12 C25 C26 -179.6(2) . . . . ?
C12 C13 C14 O1 171.6(4) . . . . ?
C12 C13 C14 C27 0.5(4) . . . . ?
C12 C13 C14 O1A -168.4(4) . . . . ?
C12 C25 C26 C27 1.9(4) . . . . ?
C13 C12 C25 C24 178.51(19) . . . . ?
C13 C12 C25 C26 -1.6(3) . . . . ?
C13 C14 C27 C26 -0.3(5) . . . . ?
C13 C14 O1A C1A 172.3(7) . . . . ?
C14 O1 C1 C16 -162.7(12) . . . . ?
C14 O1 C1 O3 22.7(16) . . . . ?
C19 C6 C7 C8 -21.5(2) . . . . ?
C19 C6 C7 C21 97.2(2) . . . . ?
C19 C6 C7 C22 -137.7(2) . . . . ?
C20 C8 C9 C10 -51.8(2) . . . . ?
C20 C8 C9 C24 -173.31(18) . . . . ?
C21 C7 C8 C9 53.6(2) . . . . ?
C21 C7 C8 C20 -79.8(2) . . . . ?
C21 C7 C22 C23 -65.1(2) . . . . ?
C22 C7 C8 C9 -68.1(2) . . . . ?
C22 C7 C8 C20 158.43(18) . . . . ?
C22 C23 C24 C9 45.9(3) . . . . ?
C22 C23 C24 C25 172.11(18) . . . . ?
C23 C24 C25 C12 -150.6(2) . . . . ?
C23 C24 C25 C26 29.5(3) . . . . ?
C24 C9 C10 C11 -68.0(2) . . . . ?
C24 C25 C26 C27 -178.2(3) . . . . ?
C25 C12 C13 C14 0.5(3) . . . . ?
C25 C26 C27 C14 -1.0(5) . . . . ?
C27 C14 O1A C1A 4.2(9) . . . . ?
C28 C4 C5 C6 114.5(2) . . . . ?
C28 C5 C6 C7 172.60(18) . . . . ?
C28 C5 C6 C19 6.1(3) . . . . ?
C29 C4 C5 C6 8.9(3) . . . . ?
C29 C4 C5 C28 -105.6(2) . . . . ?
C29 C4 C28 C5 106.9(2) . . . . ?
C1 O1 C14 C13 -150.6(13) . . . . ?
C1 O1 C14 C27 20.8(17) . . . . ?
O3A C1A O1A C14 -45.5(12) . . . . ?
C16A C1A O1A C14 166.5(6) . . . . ?
O1A C14 C27 C26 166.8(4) . . . . ?

_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_thc_ZSQ_Prd02_CHNO_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2357883'
loop_
_audit_author_name
_audit_author_address
'Zhong Siqi' 'Southern University of Science and Technology'
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         '2(C30 H43 N O4)'
_chemical_formula_sum            'C60 H86 N2 O8'
_chemical_formula_weight         963.360
_chemical_absolute_configuration ad
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.03890 0.02410 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   10.0558(10)
_cell_length_b                   7.6012(8)
_cell_length_c                   35.095(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.192(3)
_cell_angle_gamma                90
_cell_volume                     2682.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      56.95
_cell_measurement_theta_min      3.29
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1305 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8477.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1050.364
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            41464
_diffrn_reflns_point_group_measured_fraction_full 0.9767
_diffrn_reflns_point_group_measured_fraction_max 0.9664
_diffrn_reflns_theta_full        53.5936
_diffrn_reflns_theta_max         57.19
_diffrn_reflns_theta_min         2.19
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9923
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   'microfocus Metaljet'
_diffrn_source_current           3.0
_diffrn_source_power             0.20955
_diffrn_source_type              'Incoatec Metaljet'
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              43
_reflns_limit_l_min              -43
_reflns_number_gt                10229
_reflns_number_total             10688
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Apex3 (Bruker 2018)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.2333
_refine_diff_density_min         -0.1862
_refine_diff_density_rms         0.0456
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_d_res_high            0.7980
_refine_ls_d_res_low             17.5473
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    130
_refine_ls_number_parameters     644
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.0653
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+0.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0814
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C12(H12), C14(H14), C25(H25), C33(H33), C37(H37),
 C38(H38), C39(H39), C42(H42), C59(H59)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b), C13(H13a,H13b), C17(H17a,H17b), C22(H22a,
 H22b), C23(H23a,H23b), C24(H24a,H24b), C27(H27a,H27b), C28(H28a,H28b),
 C34(H34a,H34b), C35(H35a,H35b), C48(H48a,H48b), C53(H53a,H53b), C54(H54a,H54b),
  C55(H55a,H55b), C57(H57a,H57b), C58(H58a,H58b), C60(H60a,H60b)
1.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C49(H49)
1.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C20(H20a,H20b,H20c), C21(H21a,H21b,
 H21c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C46(H46a,
 H46b,H46c), C47(H47a,H47b,H47c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c),
 C56(H56a,H56b,H56c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O1 O 0.42604(8) 0.14397(11) 0.30718(2) 0.02106(17) Uani 1.000000 .
O2 O 0.10493(8) -0.11801(12) 0.69599(2) 0.02354(18) Uani 1.000000 .
N3 N 0.55338(9) -0.20240(14) 0.35764(3) 0.0242(2) Uani 1.000000 .
O4 O 0.26024(8) 0.25839(11) 0.34357(2) 0.02523(18) Uani 1.000000 .
O5 O -0.01490(8) -0.35794(12) 0.71092(2) 0.02825(19) Uani 1.000000 .
O6 O 0.75086(8) 0.89833(11) 0.21175(2) 0.02186(17) Uani 1.000000 .
O7 O 0.79258(8) 1.15448(11) -0.18514(2) 0.02241(17) Uani 1.000000 .
O8 O 0.62432(8) 1.25516(12) -0.14773(2) 0.0298(2) Uani 1.000000 .
O9 O 0.63561(9) 0.65633(13) 0.22781(3) 0.0313(2) Uani 1.000000 .
N1 N 0.94034(10) 0.81042(14) -0.14323(3) 0.0267(2) Uani 1.000000 .
C1 C 0.31806(13) 0.33926(17) 0.26082(4) 0.0297(3) Uani 1.000000 .
H1a H 0.2861(6) 0.2305(3) 0.2489(2) 0.0446(4) Uiso 1.000000 GR
H1b H 0.2504(4) 0.3841(13) 0.27834(7) 0.0446(4) Uiso 1.000000 GR
H1c H 0.3355(3) 0.4273(10) 0.2410(2) 0.0446(4) Uiso 1.000000 GR
C2 C 0.44578(11) 0.30197(15) 0.28279(3) 0.0211(2) Uani 1.000000 .
C3 C 0.33258(10) 0.14055(16) 0.33417(3) 0.0192(2) Uani 1.000000 .
C4 C 0.32661(10) -0.04333(16) 0.35064(3) 0.0192(2) Uani 1.000000 .
C5 C 0.21559(10) -0.08567(16) 0.37946(3) 0.0208(2) Uani 1.000000 .
H5 H 0.15684(10) 0.01606(16) 0.38597(3) 0.0250(3) Uiso 1.000000 R
C6 C 0.24151(10) -0.20892(16) 0.41146(3) 0.0194(2) Uani 1.000000 .
C7 C 0.26265(10) -0.14242(15) 0.45202(3) 0.0177(2) Uani 1.000000 .
C8 C 0.23115(10) -0.31204(15) 0.47443(3) 0.0171(2) Uani 1.000000 .
H8 H 0.13233(10) -0.32528(15) 0.47291(3) 0.0206(3) Uiso 1.000000 R
C9 C 0.26261(10) -0.29746(15) 0.51675(3) 0.0171(2) Uani 1.000000 .
H9 H 0.35848(10) -0.26558(15) 0.51995(3) 0.0205(2) Uiso 1.000000 R
C10 C 0.23591(11) -0.46996(15) 0.53783(3) 0.0199(2) Uani 1.000000 .
H10a H 0.14461(11) -0.51033(15) 0.53184(3) 0.0239(3) Uiso 1.000000 R
H10b H 0.29867(11) -0.56078(15) 0.52864(3) 0.0239(3) Uiso 1.000000 R
C11 C 0.25085(11) -0.45127(16) 0.58107(3) 0.0218(2) Uani 1.000000 .
H11a H 0.22316(11) -0.56221(16) 0.59351(3) 0.0262(3) Uiso 1.000000 R
H11b H 0.34547(11) -0.43025(16) 0.58748(3) 0.0262(3) Uiso 1.000000 R
C12 C 0.16666(10) -0.29948(15) 0.59634(3) 0.0181(2) Uani 1.000000 .
H12 H 0.07216(10) -0.32777(15) 0.58984(3) 0.0217(3) Uiso 1.000000 R
C13 C 0.17445(11) -0.28853(16) 0.64000(3) 0.0207(2) Uani 1.000000 .
H13a H 0.14980(11) -0.40365(16) 0.65112(3) 0.0249(3) Uiso 1.000000 R
H13b H 0.26688(11) -0.26152(16) 0.64784(3) 0.0249(3) Uiso 1.000000 R
C14 C 0.08135(10) -0.14656(16) 0.65514(3) 0.0209(2) Uani 1.000000 .
H14 H -0.01310(10) -0.18308(16) 0.65092(3) 0.0251(3) Uiso 1.000000 R
C15 C 0.05126(10) -0.23309(16) 0.72048(3) 0.0216(2) Uani 1.000000 .
C16 C 0.08418(12) -0.18753(18) 0.76128(3) 0.0272(3) Uani 1.000000 .
H16a H 0.0034(2) -0.1481(13) 0.77430(9) 0.0408(4) Uiso 1.000000 GR
H16b H 0.1199(9) -0.2916(4) 0.77422(9) 0.0408(4) Uiso 1.000000 GR
H16c H 0.1506(8) -0.0932(10) 0.76181(3) 0.0408(4) Uiso 1.000000 GR
C17 C 0.28714(12) -0.45917(16) 0.44922(3) 0.0235(2) Uani 1.000000 .
H17a H 0.38338(12) -0.47739(16) 0.45376(3) 0.0281(3) Uiso 1.000000 R
H17b H 0.23922(12) -0.57149(16) 0.45310(3) 0.0281(3) Uiso 1.000000 R
C18 C 0.26040(11) -0.38285(17) 0.40998(3) 0.0235(2) Uani 1.000000 .
H18 H 0.25746(11) -0.45027(17) 0.38720(3) 0.0282(3) Uiso 1.000000 R
C19 C 0.45232(11) -0.13415(15) 0.35421(3) 0.0195(2) Uani 1.000000 .
C20 C 0.55658(13) 0.24185(17) 0.25632(4) 0.0299(3) Uani 1.000000 .
H20a H 0.6343(4) 0.2072(14) 0.27147(4) 0.0448(4) Uiso 1.000000 GR
H20b H 0.5258(4) 0.1412(9) 0.2412(2) 0.0448(4) Uiso 1.000000 GR
H20c H 0.5809(8) 0.3385(5) 0.2392(2) 0.0448(4) Uiso 1.000000 GR
C21 C 0.48988(12) 0.45690(16) 0.30678(3) 0.0259(2) Uani 1.000000 .
H21a H 0.4190(4) 0.4884(8) 0.3246(2) 0.0389(4) Uiso 1.000000 GR
H21b H 0.5703(6) 0.4253(5) 0.3211(2) 0.0389(4) Uiso 1.000000 GR
H21c H 0.5089(9) 0.5574(4) 0.29018(4) 0.0389(4) Uiso 1.000000 GR
C22 C 0.20300(11) -0.14954(17) 0.33923(3) 0.0250(2) Uani 1.000000 .
H22a H 0.13641(11) -0.09135(17) 0.32265(3) 0.0300(3) Uiso 1.000000 R
H22b H 0.21444(11) -0.27708(17) 0.33456(3) 0.0300(3) Uiso 1.000000 R
C23 C 0.17019(11) 0.00189(16) 0.46659(3) 0.0222(2) Uani 1.000000 .
H23a H 0.19051(11) 0.11389(16) 0.45344(3) 0.0267(3) Uiso 1.000000 R
H23b H 0.07679(11) -0.02980(16) 0.46080(3) 0.0267(3) Uiso 1.000000 R
C24 C 0.18742(12) 0.02612(15) 0.51001(3) 0.0227(2) Uani 1.000000 .
H24a H 0.27577(12) 0.07891(15) 0.51502(3) 0.0272(3) Uiso 1.000000 R
H24b H 0.11929(12) 0.10996(15) 0.51916(3) 0.0272(3) Uiso 1.000000 R
C25 C 0.17554(10) -0.14680(14) 0.53315(3) 0.0170(2) Uani 1.000000 .
H25 H 0.08121(10) -0.18635(14) 0.53023(3) 0.0204(3) Uiso 1.000000 R
C26 C 0.19864(10) -0.12133(15) 0.57675(3) 0.0171(2) Uani 1.000000 .
C27 C 0.10030(12) 0.01572(16) 0.59268(3) 0.0223(2) Uani 1.000000 .
H27a H 0.12062(12) 0.13206(16) 0.58144(3) 0.0268(3) Uiso 1.000000 R
H27b H 0.00893(12) -0.01691(16) 0.58483(3) 0.0268(3) Uiso 1.000000 R
C28 C 0.10565(12) 0.03057(16) 0.63636(3) 0.0238(2) Uani 1.000000 .
H28a H 0.03747(12) 0.11546(16) 0.64502(3) 0.0286(3) Uiso 1.000000 R
H28b H 0.19389(12) 0.07578(16) 0.64423(3) 0.0286(3) Uiso 1.000000 R
C29 C 0.34278(11) -0.06095(17) 0.58486(3) 0.0243(2) Uani 1.000000 .
H29a H 0.3574(3) 0.0551(6) 0.5734(2) 0.0364(4) Uiso 1.000000 GR
H29b H 0.3572(3) -0.0540(13) 0.61245(3) 0.0364(4) Uiso 1.000000 GR
H29c H 0.40519(11) -0.1457(7) 0.5738(3) 0.0364(4) Uiso 1.000000 GR
C30 C 0.40934(11) -0.08313(17) 0.45537(3) 0.0239(2) Uani 1.000000 .
H30a H 0.46783(11) -0.1804(5) 0.4480(3) 0.0358(4) Uiso 1.000000 GR
H30b H 0.4247(3) 0.0175(9) 0.4385(2) 0.0358(4) Uiso 1.000000 GR
H30c H 0.4285(3) -0.0490(13) 0.48175(7) 0.0358(4) Uiso 1.000000 GR
C31 C 0.75599(12) 0.81220(18) 0.27644(3) 0.0284(3) Uani 1.000000 .
H31a H 0.6814(2) 0.8482(13) 0.29255(8) 0.0425(4) Uiso 1.000000 GR
H31b H 0.7963(9) 0.7051(4) 0.28686(11) 0.0425(4) Uiso 1.000000 GR
H31c H 0.8225(8) 0.9063(10) 0.27580(5) 0.0425(4) Uiso 1.000000 GR
C32 C 0.70670(11) 0.77703(16) 0.23687(3) 0.0225(2) Uani 1.000000 .
C33 C 0.70712(11) 0.87591(16) 0.17225(3) 0.0204(2) Uani 1.000000 .
H33 H 0.61158(11) 0.83939(16) 0.17193(3) 0.0245(3) Uiso 1.000000 R
C34 C 0.72047(12) 1.05381(16) 0.15311(3) 0.0233(2) Uani 1.000000 .
H34a H 0.66260(12) 1.14033(16) 0.16608(3) 0.0279(3) Uiso 1.000000 R
H34b H 0.81354(12) 1.09524(16) 0.15522(3) 0.0279(3) Uiso 1.000000 R
C35 C 0.68072(11) 1.04045(16) 0.11089(3) 0.0227(2) Uani 1.000000 .
H35a H 0.58508(11) 1.01049(16) 0.10912(3) 0.0273(3) Uiso 1.000000 R
H35b H 0.69350(11) 1.15657(16) 0.09867(3) 0.0273(3) Uiso 1.000000 R
C36 C 0.76211(10) 0.90062(15) 0.08883(3) 0.0183(2) Uani 1.000000 .
C37 C 0.70214(10) 0.87285(15) 0.04825(3) 0.0179(2) Uani 1.000000 .
H37 H 0.60888(10) 0.83144(15) 0.05234(3) 0.0215(2) Uiso 1.000000 R
C38 C 0.77347(10) 0.72148(15) 0.02669(3) 0.0184(2) Uani 1.000000 .
H38 H 0.86902(10) 0.75391(15) 0.02317(3) 0.0220(3) Uiso 1.000000 R
C39 C 0.70798(10) 0.70484(15) -0.01227(3) 0.0187(2) Uani 1.000000 .
H39 H 0.61090(10) 0.69077(15) -0.00699(3) 0.0225(3) Uiso 1.000000 R
C40 C 0.71883(10) 0.87301(15) -0.03654(3) 0.0189(2) Uani 1.000000 .
C41 C 0.66744(10) 0.80341(16) -0.07475(3) 0.0213(2) Uani 1.000000 .
C42 C 0.61945(11) 0.92371(17) -0.10523(3) 0.0225(2) Uani 1.000000 .
H42 H 0.56532(11) 1.02558(17) -0.09609(3) 0.0270(3) Uiso 1.000000 R
C43 C 0.70997(11) 0.96372(17) -0.13975(3) 0.0215(2) Uani 1.000000 .
C44 C 0.70316(11) 1.14444(16) -0.15736(3) 0.0220(2) Uani 1.000000 .
C45 C 0.80229(11) 1.31177(16) -0.21033(3) 0.0228(2) Uani 1.000000 .
C46 C 0.67147(12) 1.33737(17) -0.23156(4) 0.0287(3) Uani 1.000000 .
H46a H 0.6447(5) 1.2261(4) -0.2434(3) 0.0431(4) Uiso 1.000000 GR
H46b H 0.6027(3) 1.3752(14) -0.21361(7) 0.0431(4) Uiso 1.000000 GR
H46c H 0.6827(3) 1.4273(10) -0.2513(2) 0.0431(4) Uiso 1.000000 GR
C47 C 0.90822(11) 0.96187(17) 0.08651(3) 0.0249(2) Uani 1.000000 .
H47a H 0.9603(2) 0.8747(7) 0.0724(3) 0.0374(4) Uiso 1.000000 GR
H47b H 0.91245(15) 1.0754(7) 0.0733(3) 0.0374(4) Uiso 1.000000 GR
H47c H 0.9446(3) 0.9744(13) 0.11230(3) 0.0374(4) Uiso 1.000000 GR
C48 C 0.74267(12) 0.55551(16) -0.04002(3) 0.0247(2) Uani 1.000000 .
H48a H 0.83993(12) 0.53720(16) -0.04178(3) 0.0296(3) Uiso 1.000000 R
H48b H 0.69913(12) 0.44366(16) -0.03276(3) 0.0296(3) Uiso 1.000000 R
C49 C 0.68567(11) 0.62920(17) -0.07672(3) 0.0251(2) Uani 1.000000 .
H49 H 0.66531(11) 0.56004(17) -0.09852(3) 0.0301(3) Uiso 1.000000 R
C50 C 0.84143(13) 1.47086(17) -0.18681(4) 0.0302(3) Uani 1.000000 .
H50a H 0.7693(5) 1.5002(9) -0.1692(2) 0.0453(4) Uiso 1.000000 GR
H50b H 0.9223(6) 1.4443(5) -0.1722(2) 0.0453(4) Uiso 1.000000 GR
H50c H 0.8580(10) 1.5709(4) -0.20375(4) 0.0453(4) Uiso 1.000000 GR
C51 C 0.91311(12) 1.25860(18) -0.23736(3) 0.0280(3) Uani 1.000000 .
H51a H 0.9931(4) 1.2294(14) -0.22264(4) 0.0420(4) Uiso 1.000000 GR
H51b H 0.8851(5) 1.1558(9) -0.2522(2) 0.0420(4) Uiso 1.000000 GR
H51c H 0.9326(8) 1.3564(6) -0.2547(2) 0.0420(4) Uiso 1.000000 GR
C52 C 0.83762(11) 0.87519(15) -0.14203(3) 0.0207(2) Uani 1.000000 .
C53 C 0.58182(11) 0.85583(18) -0.14376(3) 0.0271(3) Uani 1.000000 .
H53a H 0.59076(11) 0.72788(18) -0.14836(3) 0.0325(3) Uiso 1.000000 R
H53b H 0.50534(11) 0.91187(18) -0.15680(3) 0.0325(3) Uiso 1.000000 R
C54 C 0.63777(11) 1.01546(16) -0.01641(3) 0.0228(2) Uani 1.000000 .
H54a H 0.64389(11) 1.12699(16) -0.03087(3) 0.0274(3) Uiso 1.000000 R
H54b H 0.54311(11) 0.97993(16) -0.01553(3) 0.0274(3) Uiso 1.000000 R
C55 C 0.69037(12) 1.04385(16) 0.02451(3) 0.0233(2) Uani 1.000000 .
H55a H 0.63014(12) 1.12612(16) 0.03789(3) 0.0280(3) Uiso 1.000000 R
H55b H 0.77904(12) 1.10004(16) 0.02315(3) 0.0280(3) Uiso 1.000000 R
C56 C 0.86324(11) 0.93565(18) -0.04294(3) 0.0259(3) Uani 1.000000 .
H56a H 0.9153(3) 0.8399(5) -0.0542(3) 0.0389(4) Uiso 1.000000 GR
H56b H 0.86319(14) 1.0369(9) -0.0602(2) 0.0389(4) Uiso 1.000000 GR
H56c H 0.9028(4) 0.9699(13) -0.01848(5) 0.0389(4) Uiso 1.000000 GR
C57 C 0.76604(12) 0.54960(15) 0.04944(3) 0.0224(2) Uani 1.000000 .
H57a H 0.67256(12) 0.50894(15) 0.05019(3) 0.0268(3) Uiso 1.000000 R
H57b H 0.81910(12) 0.45829(15) 0.03631(3) 0.0268(3) Uiso 1.000000 R
C58 C 0.81767(12) 0.57104(16) 0.09016(3) 0.0230(2) Uani 1.000000 .
H58a H 0.80238(12) 0.46076(16) 0.10450(3) 0.0276(3) Uiso 1.000000 R
H58b H 0.91464(12) 0.59337(16) 0.08963(3) 0.0276(3) Uiso 1.000000 R
C59 C 0.74788(10) 0.72332(15) 0.11039(3) 0.0183(2) Uani 1.000000 .
H59 H 0.65087(10) 0.69436(15) 0.11035(3) 0.0219(3) Uiso 1.000000 R
C60 C 0.78996(10) 0.73644(15) 0.15233(3) 0.0204(2) Uani 1.000000 .
H60a H 0.88537(10) 0.76767(15) 0.15403(3) 0.0245(3) Uiso 1.000000 R
H60b H 0.77715(10) 0.62133(15) 0.16500(3) 0.0245(3) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.4884(13) . ?
O1 C3 1.3370(12) . ?
O2 C14 1.4685(13) . ?
O2 C15 1.3409(14) . ?
N3 C19 1.1470(15) . ?
O4 C3 1.2007(14) . ?
O5 C15 1.2059(15) . ?
O6 C32 1.3518(14) . ?
O6 C33 1.4629(13) . ?
O7 C44 1.3307(13) . ?
O7 C45 1.4905(14) . ?
O8 C44 1.2054(14) . ?
O9 C32 1.2052(16) . ?
N1 C52 1.1452(16) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C1 C2 1.5225(17) . ?
C2 C20 1.5233(15) . ?
C2 C21 1.5133(17) . ?
C3 C4 1.5137(16) . ?
C4 C5 1.5430(13) . ?
C4 C19 1.4454(15) . ?
C4 C22 1.5342(15) . ?
C5 H5 1.0000 . ?
C5 C6 1.4848(16) . ?
C5 C22 1.4979(16) . ?
C6 C7 1.5246(15) . ?
C6 C18 1.3367(17) . ?
C7 C8 1.5437(15) . ?
C7 C23 1.5272(15) . ?
C7 C30 1.5465(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.5217(14) . ?
C8 C17 1.5341(15) . ?
C9 H9 1.0000 . ?
C9 C10 1.5296(15) . ?
C9 C25 1.5532(14) . ?
C10 H10a 0.9900 . ?
C10 H10b 0.9900 . ?
C10 C11 1.5310(15) . ?
C11 H11a 0.9900 . ?
C11 H11b 0.9900 . ?
C11 C12 1.5291(15) . ?
C12 H12 1.0000 . ?
C12 C13 1.5362(14) . ?
C12 C26 1.5528(15) . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.5254(15) . ?
C14 H14 1.0000 . ?
C14 C28 1.5192(16) . ?
C15 C16 1.5088(16) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C17 C18 1.5177(16) . ?
C18 H18 0.9500 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C22 H22a 0.9900 . ?
C22 H22b 0.9900 . ?
C23 H23a 0.9900 . ?
C23 H23b 0.9900 . ?
C23 C24 1.5440(15) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C24 C25 1.5498(15) . ?
C25 H25 1.0000 . ?
C25 C26 1.5592(14) . ?
C26 C27 1.5426(15) . ?
C26 C29 1.5459(15) . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.5378(15) . ?
C28 H28a 0.9900 . ?
C28 H28b 0.9900 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C31 C32 1.4968(17) . ?
C33 H33 1.0000 . ?
C33 C34 1.5160(16) . ?
C33 C60 1.5201(15) . ?
C34 H34a 0.9900 . ?
C34 H34b 0.9900 . ?
C34 C35 1.5367(15) . ?
C35 H35a 0.9900 . ?
C35 H35b 0.9900 . ?
C35 C36 1.5503(15) . ?
C36 C37 1.5592(15) . ?
C36 C47 1.5437(14) . ?
C36 C59 1.5524(15) . ?
C37 H37 1.0000 . ?
C37 C38 1.5539(15) . ?
C37 C55 1.5481(16) . ?
C38 H38 1.0000 . ?
C38 C39 1.5208(15) . ?
C38 C57 1.5331(16) . ?
C39 H39 1.0000 . ?
C39 C40 1.5402(15) . ?
C39 C48 1.5365(15) . ?
C40 C41 1.5298(15) . ?
C40 C54 1.5297(15) . ?
C40 C56 1.5453(14) . ?
C41 C42 1.4866(17) . ?
C41 C49 1.3386(18) . ?
C42 H42 1.0000 . ?
C42 C43 1.5479(14) . ?
C42 C53 1.4948(16) . ?
C43 C44 1.5077(17) . ?
C43 C52 1.4518(16) . ?
C43 C53 1.5336(16) . ?
C45 C46 1.5220(16) . ?
C45 C50 1.5154(17) . ?
C45 C51 1.5205(16) . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?
C48 H48a 0.9900 . ?
C48 H48b 0.9900 . ?
C48 C49 1.5152(17) . ?
C49 H49 0.9500 . ?
C50 H50a 0.9800 . ?
C50 H50b 0.9800 . ?
C50 H50c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 0.9800 . ?
C53 H53a 0.9900 . ?
C53 H53b 0.9900 . ?
C54 H54a 0.9900 . ?
C54 H54b 0.9900 . ?
C54 C55 1.5440(16) . ?
C55 H55a 0.9900 . ?
C55 H55b 0.9900 . ?
C56 H56a 0.9800 . ?
C56 H56b 0.9800 . ?
C56 H56c 0.9800 . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C57 C58 1.5277(16) . ?
C58 H58a 0.9900 . ?
C58 H58b 0.9900 . ?
C58 C59 1.5297(15) . ?
C59 H59 1.0000 . ?
C59 C60 1.5333(15) . ?
C60 H60a 0.9900 . ?
C60 H60b 0.9900 . ?

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 O1 C2 121.23(9) . . ?
C15 O2 C14 117.72(9) . . ?
C33 O6 C32 116.11(9) . . ?
C45 O7 C44 121.76(9) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C1 C2 O1 109.13(9) . . ?
C20 C2 O1 102.00(9) . . ?
C20 C2 C1 111.37(10) . . ?
C21 C2 O1 110.33(9) . . ?
C21 C2 C1 112.46(10) . . ?
C21 C2 C20 111.05(10) . . ?
O4 C3 O1 127.44(11) . . ?
C4 C3 O1 108.50(9) . . ?
C4 C3 O4 124.01(9) . . ?
C5 C4 C3 118.20(9) . . ?
C19 C4 C3 116.00(9) . . ?
C19 C4 C5 118.56(9) . . ?
C22 C4 C3 114.80(9) . . ?
C22 C4 C5 58.26(7) . . ?
C22 C4 C19 118.61(10) . . ?
H5 C5 C4 114.69(6) . . ?
C6 C5 C4 120.12(9) . . ?
C6 C5 H5 114.69(6) . . ?
C22 C5 C4 60.58(7) . . ?
C22 C5 H5 114.69(7) . . ?
C22 C5 C6 121.49(11) . . ?
C7 C6 C5 121.36(10) . . ?
C18 C6 C5 128.26(11) . . ?
C18 C6 C7 110.18(10) . . ?
C8 C7 C6 99.82(9) . . ?
C23 C7 C6 117.88(9) . . ?
C23 C7 C8 107.64(8) . . ?
C30 C7 C6 107.31(8) . . ?
C30 C7 C8 113.70(9) . . ?
C30 C7 C23 110.29(10) . . ?
H8 C8 C7 105.22(5) . . ?
C9 C8 C7 113.21(9) . . ?
C9 C8 H8 105.22(5) . . ?
C17 C8 C7 103.82(8) . . ?
C17 C8 H8 105.22(6) . . ?
C17 C8 C9 122.71(10) . . ?
H9 C9 C8 108.92(5) . . ?
C10 C9 C8 111.92(9) . . ?
C10 C9 H9 108.92(6) . . ?
C25 C9 C8 107.44(8) . . ?
C25 C9 H9 108.92(5) . . ?
C25 C9 C10 110.66(8) . . ?
H10a C10 C9 109.09(6) . . ?
H10b C10 C9 109.09(5) . . ?
H10b C10 H10a 107.8 . . ?
C11 C10 C9 112.52(9) . . ?
C11 C10 H10a 109.09(6) . . ?
C11 C10 H10b 109.09(6) . . ?
H11a C11 C10 109.35(6) . . ?
H11b C11 C10 109.35(6) . . ?
H11b C11 H11a 108.0 . . ?
C12 C11 C10 111.40(9) . . ?
C12 C11 H11a 109.35(6) . . ?
C12 C11 H11b 109.35(6) . . ?
H12 C12 C11 106.53(6) . . ?
C13 C12 C11 111.35(9) . . ?
C13 C12 H12 106.53(5) . . ?
C26 C12 C11 112.77(8) . . ?
C26 C12 H12 106.53(5) . . ?
C26 C12 C13 112.61(9) . . ?
H13a C13 C12 109.46(6) . . ?
H13b C13 C12 109.46(5) . . ?
H13b C13 H13a 108.1 . . ?
C14 C13 C12 110.88(9) . . ?
C14 C13 H13a 109.46(6) . . ?
C14 C13 H13b 109.46(6) . . ?
C13 C14 O2 110.33(9) . . ?
H14 C14 O2 109.62(5) . . ?
H14 C14 C13 109.62(6) . . ?
C28 C14 O2 105.47(9) . . ?
C28 C14 C13 112.09(8) . . ?
C28 C14 H14 109.62(6) . . ?
O5 C15 O2 123.93(11) . . ?
C16 C15 O2 111.77(10) . . ?
C16 C15 O5 124.30(11) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C8 111.69(6) . . ?
H17b C17 C8 111.69(6) . . ?
H17b C17 H17a 109.5 . . ?
C18 C17 C8 100.39(9) . . ?
C18 C17 H17a 111.69(6) . . ?
C18 C17 H17b 111.69(7) . . ?
C17 C18 C6 111.56(11) . . ?
H18 C18 C6 124.22(7) . . ?
H18 C18 C17 124.22(7) . . ?
C4 C19 N3 178.10(12) . . ?
H20a C20 C2 109.5 . . ?
H20b C20 C2 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C2 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H21a C21 C2 109.5 . . ?
H21b C21 C2 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C2 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C5 C22 C4 61.17(7) . . ?
H22a C22 C4 117.65(6) . . ?
H22a C22 C5 117.65(7) . . ?
H22b C22 C4 117.65(6) . . ?
H22b C22 C5 117.65(7) . . ?
H22b C22 H22a 114.8 . . ?
H23a C23 C7 109.56(6) . . ?
H23b C23 C7 109.56(6) . . ?
H23b C23 H23a 108.1 . . ?
C24 C23 C7 110.48(9) . . ?
C24 C23 H23a 109.56(6) . . ?
C24 C23 H23b 109.56(6) . . ?
H24a C24 C23 108.75(6) . . ?
H24b C24 C23 108.75(6) . . ?
H24b C24 H24a 107.6 . . ?
C25 C24 C23 114.03(9) . . ?
C25 C24 H24a 108.75(6) . . ?
C25 C24 H24b 108.75(5) . . ?
C24 C25 C9 112.75(8) . . ?
H25 C25 C9 106.03(5) . . ?
H25 C25 C24 106.03(6) . . ?
C26 C25 C9 111.89(8) . . ?
C26 C25 C24 113.42(9) . . ?
C26 C25 H25 106.03(5) . . ?
C25 C26 C12 107.21(9) . . ?
C27 C26 C12 107.13(8) . . ?
C27 C26 C25 110.24(9) . . ?
C29 C26 C12 111.89(9) . . ?
C29 C26 C25 110.74(8) . . ?
C29 C26 C27 109.54(9) . . ?
H27a C27 C26 108.99(6) . . ?
H27b C27 C26 108.99(6) . . ?
H27b C27 H27a 107.8 . . ?
C28 C27 C26 112.99(10) . . ?
C28 C27 H27a 108.99(6) . . ?
C28 C27 H27b 108.99(6) . . ?
C27 C28 C14 111.24(10) . . ?
H28a C28 C14 109.38(6) . . ?
H28a C28 C27 109.38(6) . . ?
H28b C28 C14 109.38(6) . . ?
H28b C28 C27 109.38(6) . . ?
H28b C28 H28a 108.0 . . ?
H29a C29 C26 109.5 . . ?
H29b C29 C26 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C26 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H30a C30 C7 109.5 . . ?
H30b C30 C7 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C7 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C32 C31 H31a 109.5 . . ?
C32 C31 H31b 109.5 . . ?
C32 C31 H31c 109.5 . . ?
O9 C32 O6 122.88(11) . . ?
C31 C32 O6 112.00(10) . . ?
C31 C32 O9 125.12(11) . . ?
H33 C33 O6 109.21(5) . . ?
C34 C33 O6 106.81(9) . . ?
C34 C33 H33 109.21(6) . . ?
C60 C33 O6 110.71(9) . . ?
C60 C33 H33 109.21(6) . . ?
C60 C33 C34 111.64(9) . . ?
H34a C34 C33 109.62(6) . . ?
H34b C34 C33 109.62(6) . . ?
H34b C34 H34a 108.1 . . ?
C35 C34 C33 110.19(10) . . ?
C35 C34 H34a 109.62(6) . . ?
C35 C34 H34b 109.62(6) . . ?
H35a C35 C34 108.98(6) . . ?
H35b C35 C34 108.98(6) . . ?
H35b C35 H35a 107.8 . . ?
C36 C35 C34 113.00(9) . . ?
C36 C35 H35a 108.98(6) . . ?
C36 C35 H35b 108.98(6) . . ?
C37 C36 C35 110.23(9) . . ?
C47 C36 C35 108.89(9) . . ?
C47 C36 C37 110.97(8) . . ?
C59 C36 C35 107.58(8) . . ?
C59 C36 C37 106.96(9) . . ?
C59 C36 C47 112.14(9) . . ?
H37 C37 C36 105.75(5) . . ?
C38 C37 C36 111.54(9) . . ?
C38 C37 H37 105.75(5) . . ?
C55 C37 C36 113.99(9) . . ?
C55 C37 H37 105.75(6) . . ?
C55 C37 C38 113.22(9) . . ?
H38 C38 C37 108.84(5) . . ?
C39 C38 C37 107.46(9) . . ?
C39 C38 H38 108.84(5) . . ?
C57 C38 C37 110.74(8) . . ?
C57 C38 H38 108.84(6) . . ?
C57 C38 C39 112.06(9) . . ?
H39 C39 C38 105.21(5) . . ?
C40 C39 C38 113.39(9) . . ?
C40 C39 H39 105.21(5) . . ?
C48 C39 C38 122.19(10) . . ?
C48 C39 H39 105.21(6) . . ?
C48 C39 C40 104.23(8) . . ?
C41 C40 C39 99.98(9) . . ?
C54 C40 C39 107.05(8) . . ?
C54 C40 C41 118.07(9) . . ?
C56 C40 C39 113.85(9) . . ?
C56 C40 C41 107.11(8) . . ?
C56 C40 C54 110.58(10) . . ?
C42 C41 C40 121.73(10) . . ?
C49 C41 C40 109.96(11) . . ?
C49 C41 C42 127.99(11) . . ?
H42 C42 C41 114.91(6) . . ?
C43 C42 C41 119.58(9) . . ?
C43 C42 H42 114.91(7) . . ?
C53 C42 C41 121.28(11) . . ?
C53 C42 H42 114.91(7) . . ?
C53 C42 C43 60.50(7) . . ?
C44 C43 C42 118.28(10) . . ?
C52 C43 C42 118.33(10) . . ?
C52 C43 C44 116.02(9) . . ?
C53 C43 C42 58.04(7) . . ?
C53 C43 C44 114.37(10) . . ?
C53 C43 C52 119.33(11) . . ?
O8 C44 O7 127.74(11) . . ?
C43 C44 O7 108.82(9) . . ?
C43 C44 O8 123.38(10) . . ?
C46 C45 O7 109.55(9) . . ?
C50 C45 O7 109.53(9) . . ?
C50 C45 C46 112.77(10) . . ?
C51 C45 O7 101.91(9) . . ?
C51 C45 C46 111.27(10) . . ?
C51 C45 C50 111.24(10) . . ?
H46a C46 C45 109.5 . . ?
H46b C46 C45 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C45 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C36 109.5 . . ?
H47b C47 C36 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C36 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
H48a C48 C39 111.70(6) . . ?
H48b C48 C39 111.70(6) . . ?
H48b C48 H48a 109.5 . . ?
C49 C48 C39 100.35(10) . . ?
C49 C48 H48a 111.70(6) . . ?
C49 C48 H48b 111.70(7) . . ?
C48 C49 C41 111.92(11) . . ?
H49 C49 C41 124.04(8) . . ?
H49 C49 C48 124.04(7) . . ?
H50a C50 C45 109.5 . . ?
H50b C50 C45 109.5 . . ?
H50b C50 H50a 109.5 . . ?
H50c C50 C45 109.5 . . ?
H50c C50 H50a 109.5 . . ?
H50c C50 H50b 109.5 . . ?
H51a C51 C45 109.5 . . ?
H51b C51 C45 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C45 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
C43 C52 N1 177.58(13) . . ?
C43 C53 C42 61.46(7) . . ?
H53a C53 C42 117.62(7) . . ?
H53a C53 C43 117.62(7) . . ?
H53b C53 C42 117.62(7) . . ?
H53b C53 C43 117.62(7) . . ?
H53b C53 H53a 114.7 . . ?
H54a C54 C40 109.59(6) . . ?
H54b C54 C40 109.59(6) . . ?
H54b C54 H54a 108.1 . . ?
C55 C54 C40 110.31(9) . . ?
C55 C54 H54a 109.59(6) . . ?
C55 C54 H54b 109.59(6) . . ?
C54 C55 C37 114.11(10) . . ?
H55a C55 C37 108.73(6) . . ?
H55a C55 C54 108.73(6) . . ?
H55b C55 C37 108.73(6) . . ?
H55b C55 C54 108.73(6) . . ?
H55b C55 H55a 107.6 . . ?
H56a C56 C40 109.5 . . ?
H56b C56 C40 109.5 . . ?
H56b C56 H56a 109.5 . . ?
H56c C56 C40 109.5 . . ?
H56c C56 H56a 109.5 . . ?
H56c C56 H56b 109.5 . . ?
H57a C57 C38 109.15(6) . . ?
H57b C57 C38 109.15(6) . . ?
H57b C57 H57a 107.9 . . ?
C58 C57 C38 112.29(10) . . ?
C58 C57 H57a 109.15(6) . . ?
C58 C57 H57b 109.15(6) . . ?
H58a C58 C57 109.42(6) . . ?
H58b C58 C57 109.42(6) . . ?
H58b C58 H58a 108.0 . . ?
C59 C58 C57 111.10(9) . . ?
C59 C58 H58a 109.42(6) . . ?
C59 C58 H58b 109.42(6) . . ?
C58 C59 C36 112.80(9) . . ?
H59 C59 C36 106.37(5) . . ?
H59 C59 C58 106.37(6) . . ?
C60 C59 C36 112.70(9) . . ?
C60 C59 C58 111.67(9) . . ?
C60 C59 H59 106.37(5) . . ?
C59 C60 C33 109.69(9) . . ?
H60a C60 C33 109.73(6) . . ?
H60a C60 C59 109.73(5) . . ?
H60b C60 C33 109.73(6) . . ?
H60b C60 C59 109.73(6) . . ?
H60b C60 H60a 108.2 . . ?

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 C3 C4 C5 -173.61(8) . . . . ?
O1 C3 C4 C19 36.52(10) . . . . ?
O1 C3 C4 C22 -107.80(9) . . . . ?
O2 C14 C13 C12 -171.05(8) . . . . ?
O2 C14 C28 C27 173.41(8) . . . . ?
O4 C3 C4 C5 3.87(13) . . . . ?
O4 C3 C4 C19 -146.01(11) . . . . ?
O4 C3 C4 C22 69.67(13) . . . . ?
O6 C33 C34 C35 178.10(8) . . . . ?
O6 C33 C60 C59 -176.60(8) . . . . ?
O7 C44 C43 C42 176.96(9) . . . . ?
O7 C44 C43 C52 27.40(11) . . . . ?
O7 C44 C43 C53 -117.64(9) . . . . ?
O8 C44 C43 C42 -5.47(14) . . . . ?
O8 C44 C43 C52 -155.03(12) . . . . ?
O8 C44 C43 C53 59.93(13) . . . . ?
C3 C4 C5 C6 -145.35(10) . . . . ?
C3 C4 C5 C22 103.17(14) . . . . ?
C3 C4 C22 C5 -109.04(13) . . . . ?
C4 C5 C6 C7 104.33(11) . . . . ?
C4 C5 C6 C18 -69.92(13) . . . . ?
C4 C22 C5 C6 -109.28(8) . . . . ?
C5 C6 C7 C8 159.43(10) . . . . ?
C5 C6 C7 C23 43.36(11) . . . . ?
C5 C6 C7 C30 -81.80(10) . . . . ?
C5 C6 C18 C17 178.67(12) . . . . ?
C6 C7 C8 C9 171.69(7) . . . . ?
C6 C7 C8 C17 36.38(9) . . . . ?
C6 C7 C23 C24 168.73(10) . . . . ?
C6 C18 C17 C8 19.51(10) . . . . ?
C7 C8 C9 C10 -177.57(8) . . . . ?
C7 C8 C9 C25 60.76(9) . . . . ?
C7 C8 C17 C18 -34.34(9) . . . . ?
C7 C23 C24 C25 -51.89(10) . . . . ?
C8 C9 C10 C11 -173.05(8) . . . . ?
C8 C9 C25 C24 -51.36(9) . . . . ?
C8 C9 C25 C26 179.38(8) . . . . ?
C9 C10 C11 C12 52.90(9) . . . . ?
C9 C25 C24 C23 49.28(9) . . . . ?
C9 C25 C26 C12 -57.87(9) . . . . ?
C9 C25 C26 C27 -174.15(9) . . . . ?
C9 C25 C26 C29 64.45(9) . . . . ?
C10 C11 C12 C13 176.23(9) . . . . ?
C10 C11 C12 C26 -56.05(10) . . . . ?
C11 C12 C13 C14 -175.33(9) . . . . ?
C11 C12 C26 C25 57.64(9) . . . . ?
C11 C12 C26 C27 175.97(10) . . . . ?
C11 C12 C26 C29 -63.96(10) . . . . ?
C12 C13 C14 C28 -53.83(10) . . . . ?
C12 C26 C25 C24 173.22(8) . . . . ?
C12 C26 C27 C28 56.48(9) . . . . ?
C13 C14 C28 C27 53.32(10) . . . . ?
C14 C28 C27 C26 -56.10(10) . . . . ?
C23 C24 C25 C26 177.75(9) . . . . ?
C24 C25 C26 C27 56.93(9) . . . . ?
C24 C25 C26 C29 -64.46(10) . . . . ?
C25 C26 C27 C28 172.82(9) . . . . ?
C33 C34 C35 C36 -56.45(10) . . . . ?
C33 C60 C59 C36 58.05(9) . . . . ?
C33 C60 C59 C58 -173.78(9) . . . . ?
C34 C35 C36 C37 171.03(9) . . . . ?
C34 C35 C36 C47 -67.01(10) . . . . ?
C34 C35 C36 C59 54.74(10) . . . . ?
C35 C36 C37 C38 -174.85(9) . . . . ?
C35 C36 C37 C55 55.38(10) . . . . ?
C35 C36 C59 C58 176.76(9) . . . . ?
C35 C36 C59 C60 -55.66(9) . . . . ?
C36 C37 C38 C39 179.91(9) . . . . ?
C36 C37 C38 C57 57.22(9) . . . . ?
C36 C37 C55 C54 177.02(8) . . . . ?
C36 C59 C58 C57 -56.77(10) . . . . ?
C37 C38 C39 C40 60.53(9) . . . . ?
C37 C38 C39 C48 -173.40(8) . . . . ?
C37 C38 C57 C58 -53.66(9) . . . . ?
C37 C55 C54 C40 -51.96(10) . . . . ?
C38 C39 C40 C41 170.64(9) . . . . ?
C38 C39 C40 C54 -65.73(9) . . . . ?
C38 C39 C40 C56 56.78(10) . . . . ?
C38 C39 C48 C49 -163.70(11) . . . . ?
C38 C57 C58 C59 53.26(10) . . . . ?
C39 C40 C41 C42 161.40(7) . . . . ?
C39 C40 C41 C49 -24.60(9) . . . . ?
C39 C40 C54 C55 57.97(9) . . . . ?
C39 C48 C49 C41 19.18(10) . . . . ?
C40 C41 C42 C43 102.54(10) . . . . ?
C40 C41 C42 C53 174.01(9) . . . . ?
C40 C41 C49 C48 3.55(9) . . . . ?
C41 C42 C43 C44 -146.10(11) . . . . ?
C41 C42 C43 C52 2.75(13) . . . . ?
C41 C42 C43 C53 111.39(16) . . . . ?
C41 C42 C53 C43 -108.66(14) . . . . ?
C42 C53 C43 C44 -109.29(8) . . . . ?
C42 C53 C43 C52 106.91(8) . . . . ?
C57 C58 C59 C60 175.11(9) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
