# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_3-5b_2
_database_code_depnum_ccdc_archive 'CCDC 2121898'
loop_
_audit_author_name
_audit_author_address
'Yulin Tian'
;Institute of Materia Medica, Peking Union Medical College and Chinese Academy of Medical Sciences
China
;
_audit_update_record             
;
2021-11-13 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_audit_creation_date             2021-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 N3 O3'
_chemical_formula_sum            'C33 H33 N3 O3'
_chemical_formula_weight         519.62
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.443(6)
_cell_length_b                   9.3730(5)
_cell_length_c                   23.143(4)
_cell_angle_alpha                90
_cell_angle_beta                 130.84(3)
_cell_angle_gamma                90
_cell_volume                     5324(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    292.98(10)
_cell_measurement_theta_max      71.5010
_cell_measurement_theta_min      3.5580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9064
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  32.00   1.00    4.00    --  -41.11  77.00 120.00   53
  2  ω    -69.00  32.00   1.00    4.00    --  -41.11  57.00 -90.00  101
  3  ω    -84.00 -42.00   1.00    4.00    --  -41.11 -38.00 -60.00   42
  4  ω     69.00  95.00   1.00    4.00    --   41.11-125.00 -90.00   26
  5  ω     61.00 120.00   1.00    6.00    --  106.95-125.00-150.00   59
  6  ω     33.00 120.00   1.00    6.00    --  106.95 -77.00  30.00   87
  7  ω     81.00 107.00   1.00    6.00    --  106.95-125.00  60.00   26
  8  ω     35.00  60.00   1.00    6.00    --  106.95-125.00  60.00   25
  9  ω     37.00  63.00   1.00    6.00    --  106.95 -45.00 150.00   26
 10  ω     89.00 178.00   1.00    6.00    --  106.95  30.00 -60.00   89
 11  ω     80.00 177.00   1.00    6.00    --  106.95  30.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0562151000
_diffrn_orient_matrix_UB_12      0.0488067000
_diffrn_orient_matrix_UB_13      0.0736292000
_diffrn_orient_matrix_UB_21      0.0217917000
_diffrn_orient_matrix_UB_22      -0.0005862000
_diffrn_orient_matrix_UB_23      -0.0424363000
_diffrn_orient_matrix_UB_31      -0.0173830000
_diffrn_orient_matrix_UB_32      0.1569536000
_diffrn_orient_matrix_UB_33      -0.0229538000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2927
_reflns_number_total             4687
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1296P)²+2.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2520
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Sof(H26A)=Sof(H28C)=Sof(H28D)=Sof(C34)=Sof(H34A)=Sof(H34B)=1-FVAR(1)
 Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H28A)=Sof(H28B)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C26(H26A)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C28(H28C,
 H28D), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C33(H33A,H33B,H33C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.52357(14) 0.1494(3) 0.19582(18) 0.0901(10) Uani 1 1 d . . . . .
O2 O 0.45683(13) 0.5680(3) 0.06852(15) 0.0890(10) Uani 1 1 d . . . . .
O3 O 0.80698(16) 1.0261(4) 0.89803(19) 0.0939(11) Uani 1 1 d . . . . .
H3 H 0.784350 0.968395 0.888813 0.141 Uiso 1 1 calc R U . . .
N1 N 0.48832(12) 0.3576(3) 0.13319(16) 0.0631(8) Uani 1 1 d . . . . .
N2 N 0.74595(12) 1.2186(3) 0.59044(15) 0.0553(7) Uani 1 1 d . . . . .
N3 N 0.77674(13) 1.3190(3) 0.64342(17) 0.0576(8) Uani 1 1 d . . . . .
C1 C 0.52549(16) 0.2789(4) 0.1995(2) 0.0610(9) Uani 1 1 d . . . . .
C2 C 0.56533(14) 0.3581(4) 0.27083(19) 0.0537(8) Uani 1 1 d . . . . .
C3 C 0.56555(12) 0.5083(4) 0.27053(17) 0.0476(8) Uani 1 1 d . . . . .
C4 C 0.52822(14) 0.5826(4) 0.2018(2) 0.0537(8) Uani 1 1 d . . . . .
C5 C 0.48858(15) 0.5051(4) 0.1298(2) 0.0627(10) Uani 1 1 d . . . . .
C6 C 0.52950(16) 0.7289(4) 0.2030(2) 0.0641(10) Uani 1 1 d . . . . .
H6 H 0.504952 0.779274 0.157646 0.077 Uiso 1 1 calc R U . . .
C7 C 0.56778(14) 0.8043(4) 0.27235(18) 0.0547(9) Uani 1 1 d . . . . .
H7 H 0.568071 0.903542 0.271833 0.066 Uiso 1 1 calc R U . . .
C8 C 0.60468(14) 0.7325(4) 0.34080(19) 0.0530(8) Uani 1 1 d . . . . .
C9 C 0.60470(14) 0.5825(4) 0.34170(19) 0.0525(8) Uani 1 1 d . . . . .
C10 C 0.64215(14) 0.4991(4) 0.40762(18) 0.0511(8) Uani 1 1 d . . . . .
H10 H 0.668425 0.544742 0.453982 0.061 Uiso 1 1 calc R U . . .
C11 C 0.64104(15) 0.3530(4) 0.4055(2) 0.0642(10) Uani 1 1 d . . . . .
H11 H 0.666222 0.301210 0.450070 0.077 Uiso 1 1 calc R U . . .
C12 C 0.60238(15) 0.2822(4) 0.3370(2) 0.0629(10) Uani 1 1 d . . . . .
H12 H 0.601572 0.183041 0.335801 0.076 Uiso 1 1 calc R U . . .
C13 C 0.64490(14) 0.8164(4) 0.41226(19) 0.0530(8) Uani 1 1 d . . . . .
C14 C 0.65130(16) 0.7973(4) 0.4774(2) 0.0635(10) Uani 1 1 d . . . . .
H14 H 0.630856 0.728129 0.477631 0.076 Uiso 1 1 calc R U . . .
C15 C 0.68788(15) 0.8804(4) 0.5421(2) 0.0612(10) Uani 1 1 d . . . . .
H15 H 0.691689 0.866009 0.585135 0.073 Uiso 1 1 calc R U . . .
C16 C 0.71865(13) 0.9842(3) 0.54319(18) 0.0490(8) Uani 1 1 d . . . . .
C17 C 0.71190(14) 1.0034(4) 0.47767(19) 0.0524(8) Uani 1 1 d . . . . .
H17 H 0.731917 1.073475 0.477055 0.063 Uiso 1 1 calc R U . . .
C18 C 0.67602(14) 0.9201(4) 0.41388(19) 0.0549(8) Uani 1 1 d . . . . .
H18 H 0.672634 0.933788 0.371136 0.066 Uiso 1 1 calc R U . . .
C19 C 0.75626(13) 1.0813(3) 0.60964(17) 0.0459(7) Uani 1 1 d . . . . .
C20 C 0.79918(12) 1.0350(3) 0.68548(17) 0.0431(7) Uani 1 1 d . . . . .
C21 C 0.83122(13) 1.1406(3) 0.73968(17) 0.0448(7) Uani 1 1 d . . . . .
C22 C 0.81846(14) 1.2823(3) 0.71596(18) 0.0493(8) Uani 1 1 d . . . . .
C23 C 0.84963(18) 1.4064(4) 0.7685(2) 0.0732(12) Uani 1 1 d . . . . .
H23A H 0.885052 1.409964 0.783441 0.110 Uiso 1 1 calc R U . . .
H23B H 0.853455 1.395433 0.813047 0.110 Uiso 1 1 calc R U . . .
H23C H 0.830354 1.493180 0.742662 0.110 Uiso 1 1 calc R U . . .
C24 C 0.87748(14) 1.1061(4) 0.82277(18) 0.0558(9) Uani 1 1 d . . . . .
H24A H 0.906662 1.174442 0.843785 0.067 Uiso 1 1 calc R U . . .
H24B H 0.891591 1.012046 0.826638 0.067 Uiso 1 1 calc R U . . .
C25 C 0.85968(16) 1.1095(4) 0.86962(19) 0.0630(10) Uani 1 1 d . . . . .
H25A H 0.891282 1.089532 0.922434 0.076 Uiso 1 1 calc R U . . .
H25B H 0.847769 1.205648 0.867719 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8149(2) 1.0078(5) 0.8456(2) 0.0772(13) Uani 1 1 d . . . . .
H26 H 0.781859 1.045072 0.796987 0.093 Uiso 0.784(9) 1 calc R U P A 1
H26A H 0.840095 0.927633 0.873933 0.093 Uiso 0.216(9) 1 calc R U P A 2
C27 C 0.8205(2) 0.8594(5) 0.8292(3) 0.0664(16) Uani 0.784(9) 1 d . . P A 1
H27A H 0.808250 0.795427 0.848229 0.080 Uiso 0.784(9) 1 calc R U P A 1
H27B H 0.858922 0.840668 0.858203 0.080 Uiso 0.784(9) 1 calc R U P A 1
C28 C 0.78968(16) 0.8204(3) 0.7448(2) 0.0592(9) Uani 1 1 d . . . . .
H28A H 0.789123 0.717179 0.741441 0.071 Uiso 0.784(9) 1 calc R U P A 1
H28B H 0.752210 0.851317 0.715116 0.071 Uiso 0.784(9) 1 calc R U P A 1
H28C H 0.756650 0.766370 0.707426 0.071 Uiso 0.216(9) 1 calc R U P A 2
H28D H 0.816707 0.754308 0.784406 0.071 Uiso 0.216(9) 1 calc R U P A 2
C29 C 0.81012(15) 0.8787(3) 0.70585(19) 0.0524(8) Uani 1 1 d . . . . .
H29A H 0.849118 0.862801 0.739316 0.063 Uiso 1 1 calc R U . . .
H29B H 0.793252 0.824455 0.659499 0.063 Uiso 1 1 calc R U . . .
C30 C 0.44656(18) 0.2783(5) 0.0622(2) 0.0823(13) Uani 1 1 d . . . . .
H30A H 0.414978 0.338956 0.027760 0.099 Uiso 1 1 calc R U . . .
H30B H 0.435167 0.196053 0.074222 0.099 Uiso 1 1 calc R U . . .
C31 C 0.4666(2) 0.2291(6) 0.0231(3) 0.0919(15) Uani 1 1 d . . . . .
H31A H 0.503655 0.194064 0.060794 0.110 Uiso 1 1 calc R U . . .
H31B H 0.466949 0.308779 -0.003337 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4296(3) 0.1084(6) -0.0352(3) 0.119(2) Uani 1 1 d . . . . .
H32A H 0.391722 0.132579 -0.063282 0.143 Uiso 1 1 calc R U . . .
H32B H 0.435176 0.100343 -0.071476 0.143 Uiso 1 1 calc R U . . .
C33 C 0.4424(3) -0.0341(7) 0.0053(4) 0.128(2) Uani 1 1 d . . . . .
H33A H 0.418795 -0.106399 -0.031685 0.193 Uiso 1 1 calc R U . . .
H33B H 0.436944 -0.026134 0.041181 0.193 Uiso 1 1 calc R U . . .
H33C H 0.479666 -0.059419 0.031830 0.193 Uiso 1 1 calc R U . . .
C34 C 0.7780(7) 0.9269(16) 0.7797(10) 0.052(5) Uani 0.216(9) 1 d . . P A 2
H34A H 0.753856 0.995777 0.739617 0.063 Uiso 0.216(9) 1 calc R U P A 2
H34B H 0.756165 0.876694 0.788065 0.063 Uiso 0.216(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.216(4) . ?
O2 C5 1.228(4) . ?
O3 H3 0.8200 . ?
O3 C26 1.407(5) . ?
N1 C1 1.390(5) . ?
N1 C5 1.384(5) . ?
N1 C30 1.475(5) . ?
N2 N3 1.336(4) . ?
N2 C19 1.331(4) . ?
N3 C22 1.340(4) . ?
C1 C2 1.468(5) . ?
C2 C3 1.408(5) . ?
C2 C12 1.374(5) . ?
C3 C4 1.401(5) . ?
C3 C9 1.440(5) . ?
C4 C5 1.469(5) . ?
C4 C6 1.371(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C8 C9 1.406(5) . ?
C8 C13 1.495(4) . ?
C9 C10 1.411(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(5) . ?
C13 C18 1.384(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(5) . ?
C16 C17 1.395(5) . ?
C16 C19 1.493(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(4) . ?
C20 C21 1.389(4) . ?
C20 C29 1.508(4) . ?
C21 C22 1.393(4) . ?
C21 C24 1.510(4) . ?
C22 C23 1.498(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.526(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.507(5) . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 C27 1.484(6) . ?
C26 C34 1.395(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.546(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C28 H28D 0.9700 . ?
C28 C29 1.529(5) . ?
C28 C34 1.479(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.493(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.556(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.525(8) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 O3 H3 109.5 . . ?
C1 N1 C30 117.6(3) . . ?
C5 N1 C1 124.0(3) . . ?
C5 N1 C30 118.4(3) . . ?
C19 N2 N3 120.1(3) . . ?
N2 N3 C22 120.4(3) . . ?
O1 C1 N1 119.0(3) . . ?
O1 C1 C2 123.4(4) . . ?
N1 C1 C2 117.6(3) . . ?
C3 C2 C1 120.2(3) . . ?
C12 C2 C1 118.4(3) . . ?
C12 C2 C3 121.3(3) . . ?
C2 C3 C9 118.7(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 C9 121.3(3) . . ?
C3 C4 C5 120.5(3) . . ?
C6 C4 C3 118.8(3) . . ?
C6 C4 C5 120.6(3) . . ?
O2 C5 N1 120.9(3) . . ?
O2 C5 C4 121.5(4) . . ?
N1 C5 C4 117.5(3) . . ?
C4 C6 H6 119.6 . . ?
C4 C6 C7 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 C13 119.1(3) . . ?
C9 C8 C13 121.2(3) . . ?
C8 C9 C3 118.3(3) . . ?
C8 C9 C10 124.2(3) . . ?
C10 C9 C3 117.5(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C2 C12 C11 120.2(3) . . ?
C2 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C8 122.3(3) . . ?
C18 C13 C8 119.5(3) . . ?
C18 C13 C14 118.1(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.2(3) . . ?
C15 C16 C19 122.8(3) . . ?
C17 C16 C19 118.9(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
N2 C19 C16 112.8(3) . . ?
N2 C19 C20 122.5(3) . . ?
C20 C19 C16 124.6(3) . . ?
C19 C20 C29 121.6(3) . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 C29 121.7(3) . . ?
C20 C21 C22 118.0(3) . . ?
C20 C21 C24 122.1(3) . . ?
C22 C21 C24 119.9(3) . . ?
N3 C22 C21 122.3(3) . . ?
N3 C22 C23 114.2(3) . . ?
C21 C22 C23 123.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.2 . . ?
C21 C24 H24B 109.2 . . ?
C21 C24 C25 112.2(3) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 C24 116.4(3) . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
O3 C26 C25 106.3(3) . . ?
O3 C26 H26 105.4 . . ?
O3 C26 H26A 93.4 . . ?
O3 C26 C27 117.2(4) . . ?
C25 C26 H26 105.4 . . ?
C25 C26 H26A 93.4 . . ?
C27 C26 C25 116.0(4) . . ?
C27 C26 H26 105.4 . . ?
C34 C26 O3 119.9(7) . . ?
C34 C26 C25 132.7(7) . . ?
C34 C26 H26A 93.4 . . ?
C26 C27 H27A 108.0 . . ?
C26 C27 H27B 108.0 . . ?
C26 C27 C28 117.3(4) . . ?
H27A C27 H27B 107.2 . . ?
C28 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
C27 C28 H28A 107.5 . . ?
C27 C28 H28B 107.5 . . ?
H28A C28 H28B 107.0 . . ?
H28C C28 H28D 107.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C29 C28 H28C 108.2 . . ?
C29 C28 H28D 108.2 . . ?
C34 C28 H28C 108.2 . . ?
C34 C28 H28D 108.2 . . ?
C34 C28 C29 116.4(6) . . ?
C20 C29 C28 115.3(3) . . ?
C20 C29 H29A 108.4 . . ?
C20 C29 H29B 108.4 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
N1 C30 H30A 109.1 . . ?
N1 C30 H30B 109.1 . . ?
N1 C30 C31 112.6(4) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.8(5) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.0(4) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C28 128.3(13) . . ?
C26 C34 H34A 105.2 . . ?
C26 C34 H34B 105.2 . . ?
C28 C34 H34A 105.2 . . ?
C28 C34 H34B 105.2 . . ?
H34A C34 H34B 105.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.2(4) . . . . ?
O1 C1 C2 C12 -0.1(6) . . . . ?
O3 C26 C27 C28 136.8(4) . . . . ?
O3 C26 C34 C28 -137.4(10) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N1 C1 C2 C12 180.0(3) . . . . ?
N1 C30 C31 C32 162.1(4) . . . . ?
N2 N3 C22 C21 -0.9(5) . . . . ?
N2 N3 C22 C23 179.2(3) . . . . ?
N2 C19 C20 C21 -1.1(5) . . . . ?
N2 C19 C20 C29 -179.9(3) . . . . ?
N3 N2 C19 C16 -178.8(3) . . . . ?
N3 N2 C19 C20 0.3(5) . . . . ?
C1 N1 C5 O2 175.3(4) . . . . ?
C1 N1 C5 C4 -4.5(6) . . . . ?
C1 N1 C30 C31 -84.4(5) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C9 179.2(3) . . . . ?
C1 C2 C12 C11 179.4(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C2 C3 C4 C6 -179.6(4) . . . . ?
C2 C3 C9 C8 179.9(3) . . . . ?
C2 C3 C9 C10 2.3(5) . . . . ?
C3 C2 C12 C11 0.2(6) . . . . ?
C3 C4 C5 O2 -177.3(4) . . . . ?
C3 C4 C5 N1 2.5(5) . . . . ?
C3 C4 C6 C7 -0.1(6) . . . . ?
C3 C9 C10 C11 -1.7(5) . . . . ?
C4 C3 C9 C8 0.0(5) . . . . ?
C4 C3 C9 C10 -177.5(3) . . . . ?
C4 C6 C7 C8 -0.3(6) . . . . ?
C5 N1 C1 O1 -176.3(4) . . . . ?
C5 N1 C1 C2 3.7(6) . . . . ?
C5 N1 C30 C31 94.9(5) . . . . ?
C5 C4 C6 C7 -179.8(3) . . . . ?
C6 C4 C5 O2 2.4(6) . . . . ?
C6 C4 C5 N1 -177.8(4) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 C13 178.9(3) . . . . ?
C7 C8 C9 C3 -0.5(5) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C7 C8 C13 C14 127.2(4) . . . . ?
C7 C8 C13 C18 -50.8(5) . . . . ?
C8 C9 C10 C11 -179.1(4) . . . . ?
C8 C13 C14 C15 -177.9(4) . . . . ?
C8 C13 C18 C17 177.4(3) . . . . ?
C9 C3 C4 C5 180.0(3) . . . . ?
C9 C3 C4 C6 0.3(5) . . . . ?
C9 C8 C13 C14 -54.5(5) . . . . ?
C9 C8 C13 C18 127.5(4) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C2 0.5(6) . . . . ?
C12 C2 C3 C4 178.2(3) . . . . ?
C12 C2 C3 C9 -1.6(5) . . . . ?
C13 C8 C9 C3 -178.8(3) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C13 C18 C17 -0.7(6) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
C14 C15 C16 C19 176.7(3) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C19 N2 -124.9(4) . . . . ?
C15 C16 C19 C20 55.9(5) . . . . ?
C16 C17 C18 C13 1.1(6) . . . . ?
C16 C19 C20 C21 178.0(3) . . . . ?
C16 C19 C20 C29 -0.8(5) . . . . ?
C17 C16 C19 N2 51.6(4) . . . . ?
C17 C16 C19 C20 -127.6(4) . . . . ?
C18 C13 C14 C15 0.1(6) . . . . ?
C19 N2 N3 C22 0.6(5) . . . . ?
C19 C16 C17 C18 -177.4(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C19 C20 C21 C24 178.7(3) . . . . ?
C19 C20 C29 C28 -102.2(4) . . . . ?
C20 C21 C22 N3 0.1(5) . . . . ?
C20 C21 C22 C23 180.0(3) . . . . ?
C20 C21 C24 C25 -93.6(4) . . . . ?
C21 C20 C29 C28 79.1(4) . . . . ?
C21 C24 C25 C26 59.7(5) . . . . ?
C22 C21 C24 C25 84.2(4) . . . . ?
C24 C21 C22 N3 -177.8(3) . . . . ?
C24 C21 C22 C23 2.1(5) . . . . ?
C24 C25 C26 O3 177.9(4) . . . . ?
C24 C25 C26 C27 45.6(5) . . . . ?
C24 C25 C26 C34 -14.3(12) . . . . ?
C25 C26 C27 C28 -96.2(5) . . . . ?
C25 C26 C34 C28 56.2(18) . . . . ?
C26 C27 C28 C29 72.3(6) . . . . ?
C27 C28 C29 C20 -73.9(5) . . . . ?
C29 C20 C21 C22 179.7(3) . . . . ?
C29 C20 C21 C24 -2.5(5) . . . . ?
C29 C28 C34 C26 -71.9(15) . . . . ?
C30 N1 C1 O1 3.0(6) . . . . ?
C30 N1 C1 C2 -177.0(3) . . . . ?
C30 N1 C5 O2 -4.0(6) . . . . ?
C30 N1 C5 C4 176.2(3) . . . . ?
C30 C31 C32 C33 -78.3(7) . . . . ?
C34 C28 C29 C20 -18.7(9) . . . . ?

_olex2_date_sample_data_collection 2021-11-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.404
