# 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 
# this file and to allow appropriate attribution of the data. 
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data_exp_13258
_database_code_depnum_ccdc_archive 'CCDC 2389530'
loop_
_audit_author_name
_audit_author_address
'Kai Jiang'
;South China University of Technology
China
;
_audit_update_record             
;
2024-10-09 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 N O5'
_chemical_formula_sum            'C29 H41 N O5'
_chemical_formula_weight         483.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   33.370(2)
_cell_length_b                   6.4924(3)
_cell_length_c                   25.4956(14)
_cell_angle_alpha                90
_cell_angle_beta                 104.957(6)
_cell_angle_gamma                90
_cell_volume                     5336.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0630
_cell_measurement_theta_min      3.1770
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20949
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.326
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  76.80   0.90    5.00    --   15.65  57.00  30.00   82
  2  ω      3.00  66.00   0.90    5.00    --   15.65  57.00 120.00   70
  3  ω     39.00  66.00   0.90    5.00    --   15.65 178.00  90.00   30
  4  ω    -46.00  15.20   0.90    5.00    --   15.65 -38.00-150.00   68
  5  ω    -21.00  37.50   0.90    5.00    --   15.65 -99.00-150.00   65
  6  ω    -25.00  21.80   0.90    5.00    --  -16.59 -99.00-120.00   52
  7  ω    -52.00  27.20   0.90    5.00    --   15.65 -57.00 -60.00   88
  8  ω    -37.00  -1.00   0.90    5.00    --  -16.59 -57.00  90.00   40
  9  ω    -60.00 -33.90   0.90    5.00    --  -16.59 -38.00   0.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102830000
_diffrn_orient_matrix_UB_12      -0.0540696000
_diffrn_orient_matrix_UB_13      0.0169066000
_diffrn_orient_matrix_UB_21      0.0180020000
_diffrn_orient_matrix_UB_22      0.0077223000
_diffrn_orient_matrix_UB_23      0.0219589000
_diffrn_orient_matrix_UB_31      -0.0073451000
_diffrn_orient_matrix_UB_32      0.0946362000
_diffrn_orient_matrix_UB_33      0.0078525000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3061
_reflns_number_total             4301
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0818
_refine_ls_restrained_S_all      1.037
_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)+(0.1068P)²+9.3153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2247
_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. Rigid bond restraints
 C26, C27
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C23, C28
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C23, C24
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C20, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11), C14(H14), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C19(H19A,H19B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B),
 C28(H28A,H28B), C29(H29A,H29B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C)
;
_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
C1 C 0.34274(10) 0.4016(6) 0.18187(13) 0.0471(9) Uani 1 1 d . . . . .
C2 C 0.35746(11) 0.5472(6) 0.22964(13) 0.0442(8) Uani 1 1 d . . . . .
H2 H 0.3372 0.6598 0.2241 0.053 Uiso 1 1 calc R U . . .
C3 C 0.39761(10) 0.6396(5) 0.21989(12) 0.0402(8) Uani 1 1 d . . . . .
C4 C 0.38564(12) 0.6443(6) 0.15723(13) 0.0499(9) Uani 1 1 d . . . . .
H4A H 0.3705 0.7691 0.1437 0.060 Uiso 1 1 calc R U . . .
H4B H 0.4101 0.6364 0.1434 0.060 Uiso 1 1 calc R U . . .
C5 C 0.34388(10) 0.3975(6) 0.08393(13) 0.0439(8) Uani 1 1 d . . . . .
C6 C 0.37193(14) 0.4834(7) 0.05101(15) 0.0648(11) Uani 1 1 d . . . . .
H6A H 0.3705 0.6311 0.0508 0.097 Uiso 1 1 calc R U . . .
H6B H 0.3631 0.4330 0.0144 0.097 Uiso 1 1 calc R U . . .
H6C H 0.4000 0.4405 0.0669 0.097 Uiso 1 1 calc R U . . .
C7 C 0.34502(15) 0.1628(7) 0.08101(17) 0.0659(11) Uani 1 1 d . . . . .
H7A H 0.3722 0.1146 0.0993 0.099 Uiso 1 1 calc R U . . .
H7B H 0.3385 0.1202 0.0437 0.099 Uiso 1 1 calc R U . . .
H7C H 0.3251 0.1058 0.0982 0.099 Uiso 1 1 calc R U . . .
C8 C 0.30013(13) 0.4770(9) 0.06224(17) 0.0796(14) Uani 1 1 d . . . . .
H8A H 0.2828 0.4227 0.0837 0.119 Uiso 1 1 calc R U . . .
H8B H 0.2896 0.4340 0.0252 0.119 Uiso 1 1 calc R U . . .
H8C H 0.3002 0.6247 0.0641 0.119 Uiso 1 1 calc R U . . .
C9 C 0.40752(13) 0.8463(6) 0.24451(14) 0.0520(10) Uani 1 1 d . . . . .
H9 H 0.3885 0.9518 0.2324 0.062 Uiso 1 1 calc R U . . .
C10 C 0.44190(13) 0.8908(6) 0.28288(14) 0.0527(10) Uani 1 1 d . . . . .
H10 H 0.4453 1.0250 0.2960 0.063 Uiso 1 1 calc R U . . .
C11 C 0.47493(11) 0.7399(6) 0.30580(13) 0.0472(9) Uani 1 1 d . . . . .
H11 H 0.5011 0.7964 0.3015 0.057 Uiso 1 1 calc R U . . .
C12 C 0.46788(11) 0.5371(6) 0.27665(13) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.4885 0.4372 0.2855 0.058 Uiso 1 1 calc R U . . .
C13 C 0.43359(10) 0.4949(5) 0.23900(13) 0.0408(8) Uani 1 1 d . . . . .
H13 H 0.4315 0.3653 0.2230 0.049 Uiso 1 1 calc R U . . .
C14 C 0.47992(10) 0.7029(5) 0.36760(12) 0.0415(8) Uani 1 1 d . . . . .
H14 H 0.4560 0.6236 0.3721 0.050 Uiso 1 1 calc R U . . .
C15 C 0.51922(11) 0.5866(6) 0.39436(13) 0.0471(9) Uani 1 1 d . . . . .
C16 C 0.55558(13) 0.4260(7) 0.47530(17) 0.0637(11) Uani 1 1 d . . . . .
H16A H 0.5585 0.2998 0.4570 0.096 Uiso 1 1 calc R U . . .
H16B H 0.5524 0.3956 0.5108 0.096 Uiso 1 1 calc R U . . .
H16C H 0.5798 0.5095 0.4785 0.096 Uiso 1 1 calc R U . . .
C17 C 0.48120(11) 0.9067(6) 0.39689(13) 0.0460(9) Uani 1 1 d . . . . .
C18 C 0.44673(17) 1.1194(7) 0.4464(2) 0.0840(15) Uani 1 1 d . . . . .
H18A H 0.4482 1.2335 0.4231 0.126 Uiso 1 1 calc R U . . .
H18B H 0.4694 1.1267 0.4784 0.126 Uiso 1 1 calc R U . . .
H18C H 0.4210 1.1246 0.4565 0.126 Uiso 1 1 calc R U . . .
C19 C 0.35951(11) 0.4580(6) 0.28562(13) 0.0451(8) Uani 1 1 d . . . . .
H19A H 0.3438 0.3306 0.2812 0.054 Uiso 1 1 calc R U . . .
H19B H 0.3882 0.4250 0.3034 0.054 Uiso 1 1 calc R U . . .
C20 C 0.34288(13) 0.6010(6) 0.32194(16) 0.0572(10) Uani 1 1 d . U . . .
H20 H 0.3553 0.7359 0.3189 0.069 Uiso 1 1 calc R U . . .
C21 C 0.35646(12) 0.5443(6) 0.38308(16) 0.0590(10) Uani 1 1 d . U . . .
H21 H 0.3866 0.5261 0.3946 0.071 Uiso 1 1 calc R U . . .
C22 C 0.34375(14) 0.7157(7) 0.41452(16) 0.0679(12) Uani 1 1 d . . . . .
H22A H 0.3567 0.8425 0.4073 0.081 Uiso 1 1 calc R U . . .
H22B H 0.3537 0.6865 0.4530 0.081 Uiso 1 1 calc R U . . .
C23 C 0.29766(15) 0.7456(8) 0.4006(2) 0.0779(12) Uani 1 1 d . U . . .
H23 H 0.2902 0.8558 0.4226 0.094 Uiso 1 1 calc R U . . .
C24 C 0.28317(17) 0.7995(9) 0.33904(19) 0.0852(15) Uani 1 1 d . U . . .
H24A H 0.2532 0.8119 0.3281 0.102 Uiso 1 1 calc R U . . .
H24B H 0.2950 0.9304 0.3324 0.102 Uiso 1 1 calc R U . . .
C25 C 0.29660(12) 0.6360(7) 0.30697(15) 0.0563(10) Uani 1 1 d . . . . .
H25 H 0.2875 0.6721 0.2684 0.068 Uiso 1 1 calc R U . . .
C26 C 0.27469(16) 0.4298(9) 0.3167(2) 0.0917(16) Uani 1 1 d . U . . .
H26A H 0.2448 0.4481 0.3060 0.110 Uiso 1 1 calc R U . . .
H26B H 0.2817 0.3209 0.2946 0.110 Uiso 1 1 calc R U . . .
C27 C 0.28849(14) 0.3695(8) 0.3763(2) 0.0757(13) Uani 1 1 d . U . . .
H27 H 0.2755 0.2409 0.3834 0.091 Uiso 1 1 calc R U . . .
C28 C 0.27654(19) 0.5514(9) 0.4076(3) 0.104(2) Uani 1 1 d . U . . .
H28A H 0.2468 0.5722 0.3956 0.125 Uiso 1 1 calc R U . . .
H28B H 0.2833 0.5172 0.4460 0.125 Uiso 1 1 calc R U . . .
C29 C 0.33569(16) 0.3522(7) 0.3911(2) 0.0814(14) Uani 1 1 d . . . . .
H29A H 0.3454 0.3112 0.4289 0.098 Uiso 1 1 calc R U . . .
H29B H 0.3435 0.2449 0.3692 0.098 Uiso 1 1 calc R U . . .
N1 N 0.35961(8) 0.4636(4) 0.14155(10) 0.0407(7) Uani 1 1 d . . . . .
O1 O 0.31895(10) 0.2599(5) 0.18038(11) 0.0812(10) Uani 1 1 d . . . . .
O2 O 0.51943(8) 0.5362(4) 0.44451(9) 0.0522(7) Uani 1 1 d . . . . .
O3 O 0.54686(9) 0.5442(6) 0.37396(11) 0.0807(10) Uani 1 1 d . . . . .
O4 O 0.44915(8) 0.9287(4) 0.41817(11) 0.0579(7) Uani 1 1 d . . . . .
O5 O 0.50794(10) 1.0287(5) 0.40140(14) 0.0839(10) 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
C1 C2 1.520(5) . ?
C1 N1 1.354(4) . ?
C1 O1 1.209(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.545(5) . ?
C2 C19 1.525(4) . ?
C3 C4 1.544(4) . ?
C3 C9 1.482(5) . ?
C3 C13 1.503(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N1 1.453(4) . ?
C5 C6 1.516(5) . ?
C5 C7 1.527(6) . ?
C5 C8 1.512(5) . ?
C5 N1 1.490(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.333(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.478(6) . ?
C11 H11 0.9800 . ?
C11 C12 1.500(5) . ?
C11 C14 1.560(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.319(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.514(5) . ?
C14 C17 1.515(5) . ?
C15 O2 1.318(4) . ?
C15 O3 1.202(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 O2 1.447(5) . ?
C17 O4 1.326(4) . ?
C17 O5 1.176(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O4 1.445(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.514(5) . ?
C20 H20 0.9800 . ?
C20 C21 1.551(6) . ?
C20 C25 1.509(6) . ?
C21 H21 0.9800 . ?
C21 C22 1.495(6) . ?
C21 C29 1.467(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.499(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.558(7) . ?
C23 C28 1.478(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.478(6) . ?
C25 H25 0.9800 . ?
C25 C26 1.576(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(7) . ?
C27 H27 0.9800 . ?
C27 C28 1.536(7) . ?
C27 C29 1.526(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 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
N1 C1 C2 108.2(3) . . ?
O1 C1 C2 124.9(3) . . ?
O1 C1 N1 126.9(3) . . ?
C1 C2 H2 106.3 . . ?
C1 C2 C3 103.1(3) . . ?
C1 C2 C19 116.2(3) . . ?
C3 C2 H2 106.3 . . ?
C19 C2 H2 106.3 . . ?
C19 C2 C3 117.8(3) . . ?
C4 C3 C2 99.8(2) . . ?
C9 C3 C2 113.0(3) . . ?
C9 C3 C4 112.9(3) . . ?
C9 C3 C13 110.9(3) . . ?
C13 C3 C2 111.0(3) . . ?
C13 C3 C4 108.6(3) . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
N1 C4 C3 104.2(3) . . ?
N1 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
C6 C5 C7 108.3(3) . . ?
C8 C5 C6 110.4(3) . . ?
C8 C5 C7 110.9(4) . . ?
N1 C5 C6 109.2(3) . . ?
N1 C5 C7 109.2(3) . . ?
N1 C5 C8 108.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9 117.9 . . ?
C10 C9 C3 124.2(4) . . ?
C10 C9 H9 117.9 . . ?
C9 C10 H10 118.0 . . ?
C9 C10 C11 124.0(3) . . ?
C11 C10 H10 118.0 . . ?
C10 C11 H11 107.7 . . ?
C10 C11 C12 112.3(3) . . ?
C10 C11 C14 112.1(3) . . ?
C12 C11 H11 107.7 . . ?
C12 C11 C14 109.1(3) . . ?
C14 C11 H11 107.7 . . ?
C11 C12 H12 118.7 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12 118.7 . . ?
C3 C13 H13 117.4 . . ?
C12 C13 C3 125.2(3) . . ?
C12 C13 H13 117.4 . . ?
C11 C14 H14 108.7 . . ?
C15 C14 C11 112.7(3) . . ?
C15 C14 H14 108.7 . . ?
C15 C14 C17 107.6(3) . . ?
C17 C14 C11 110.2(3) . . ?
C17 C14 H14 108.7 . . ?
O2 C15 C14 110.4(3) . . ?
O3 C15 C14 126.2(3) . . ?
O3 C15 O2 123.4(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
O4 C17 C14 111.9(3) . . ?
O5 C17 C14 124.1(3) . . ?
O5 C17 O4 124.0(3) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
C2 C19 H19A 108.8 . . ?
C2 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C2 113.8(3) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20 105.7 . . ?
C19 C20 C21 114.3(3) . . ?
C21 C20 H20 105.7 . . ?
C25 C20 C19 116.8(3) . . ?
C25 C20 H20 105.7 . . ?
C25 C20 C21 107.7(3) . . ?
C20 C21 H21 109.9 . . ?
C22 C21 C20 108.2(3) . . ?
C22 C21 H21 109.9 . . ?
C29 C21 C20 108.4(4) . . ?
C29 C21 H21 109.9 . . ?
C29 C21 C22 110.4(4) . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.6(4) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C22 C23 H23 110.8 . . ?
C22 C23 C24 107.5(4) . . ?
C24 C23 H23 110.8 . . ?
C28 C23 C22 110.7(4) . . ?
C28 C23 H23 110.8 . . ?
C28 C23 C24 106.3(5) . . ?
C23 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C23 109.7(4) . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C20 C25 H25 108.9 . . ?
C20 C25 C26 108.6(3) . . ?
C24 C25 C20 113.9(4) . . ?
C24 C25 H25 108.9 . . ?
C24 C25 C26 107.7(4) . . ?
C26 C25 H25 108.9 . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 110.0(4) . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27 111.7 . . ?
C26 C27 C28 105.7(5) . . ?
C26 C27 C29 107.1(4) . . ?
C28 C27 H27 111.7 . . ?
C29 C27 H27 111.7 . . ?
C29 C27 C28 108.5(4) . . ?
C23 C28 C27 113.4(4) . . ?
C23 C28 H28A 108.9 . . ?
C23 C28 H28B 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C21 C29 C27 113.4(4) . . ?
C21 C29 H29A 108.9 . . ?
C21 C29 H29B 108.9 . . ?
C27 C29 H29A 108.9 . . ?
C27 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C1 N1 C4 111.6(3) . . ?
C1 N1 C5 123.6(3) . . ?
C4 N1 C5 122.5(3) . . ?
C15 O2 C16 116.4(3) . . ?
C17 O4 C18 116.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 33.6(3) . . . . ?
C1 C2 C3 C9 153.8(3) . . . . ?
C1 C2 C3 C13 -80.9(3) . . . . ?
C1 C2 C19 C20 -136.9(3) . . . . ?
C2 C1 N1 C4 0.1(4) . . . . ?
C2 C1 N1 C5 -162.7(3) . . . . ?
C2 C3 C4 N1 -34.0(3) . . . . ?
C2 C3 C9 C10 118.6(4) . . . . ?
C2 C3 C13 C12 -120.1(4) . . . . ?
C2 C19 C20 C21 -162.5(3) . . . . ?
C2 C19 C20 C25 70.6(4) . . . . ?
C3 C2 C19 C20 100.1(4) . . . . ?
C3 C4 N1 C1 22.3(4) . . . . ?
C3 C4 N1 C5 -174.6(3) . . . . ?
C3 C9 C10 C11 0.4(6) . . . . ?
C4 C3 C9 C10 -129.0(4) . . . . ?
C4 C3 C13 C12 131.1(3) . . . . ?
C6 C5 N1 C1 -175.9(3) . . . . ?
C6 C5 N1 C4 23.1(4) . . . . ?
C7 C5 N1 C1 -57.6(4) . . . . ?
C7 C5 N1 C4 141.3(4) . . . . ?
C8 C5 N1 C1 63.5(5) . . . . ?
C8 C5 N1 C4 -97.5(4) . . . . ?
C9 C3 C4 N1 -154.2(3) . . . . ?
C9 C3 C13 C12 6.4(5) . . . . ?
C9 C10 C11 C12 6.6(5) . . . . ?
C9 C10 C11 C14 -116.7(4) . . . . ?
C10 C11 C12 C13 -7.0(5) . . . . ?
C10 C11 C14 C15 -167.4(3) . . . . ?
C10 C11 C14 C17 -47.2(4) . . . . ?
C11 C12 C13 C3 0.4(5) . . . . ?
C11 C14 C15 O2 -172.0(3) . . . . ?
C11 C14 C15 O3 8.1(5) . . . . ?
C11 C14 C17 O4 116.0(3) . . . . ?
C11 C14 C17 O5 -65.8(5) . . . . ?
C12 C11 C14 C15 67.5(4) . . . . ?
C12 C11 C14 C17 -172.3(3) . . . . ?
C13 C3 C4 N1 82.3(3) . . . . ?
C13 C3 C9 C10 -6.8(5) . . . . ?
C14 C11 C12 C13 118.0(4) . . . . ?
C14 C15 O2 C16 -179.3(3) . . . . ?
C14 C17 O4 C18 -179.0(3) . . . . ?
C15 C14 C17 O4 -120.8(3) . . . . ?
C15 C14 C17 O5 57.4(5) . . . . ?
C17 C14 C15 O2 66.3(4) . . . . ?
C17 C14 C15 O3 -113.6(4) . . . . ?
C19 C2 C3 C4 163.0(3) . . . . ?
C19 C2 C3 C9 -76.8(4) . . . . ?
C19 C2 C3 C13 48.5(4) . . . . ?
C19 C20 C21 C22 170.9(4) . . . . ?
C19 C20 C21 C29 -69.4(4) . . . . ?
C19 C20 C25 C24 -171.5(4) . . . . ?
C19 C20 C25 C26 68.5(4) . . . . ?
C20 C21 C22 C23 62.5(5) . . . . ?
C20 C21 C29 C27 -62.1(5) . . . . ?
C20 C25 C26 C27 61.4(5) . . . . ?
C21 C20 C25 C24 58.3(5) . . . . ?
C21 C20 C25 C26 -61.6(4) . . . . ?
C21 C22 C23 C24 -60.7(5) . . . . ?
C21 C22 C23 C28 55.0(6) . . . . ?
C22 C21 C29 C27 56.3(5) . . . . ?
C22 C23 C24 C25 56.0(6) . . . . ?
C22 C23 C28 C27 -54.0(7) . . . . ?
C23 C24 C25 C20 -58.0(5) . . . . ?
C23 C24 C25 C26 62.4(5) . . . . ?
C24 C23 C28 C27 62.4(6) . . . . ?
C24 C25 C26 C27 -62.4(5) . . . . ?
C25 C20 C21 C22 -57.6(4) . . . . ?
C25 C20 C21 C29 62.1(4) . . . . ?
C25 C26 C27 C28 58.6(5) . . . . ?
C25 C26 C27 C29 -56.9(5) . . . . ?
C26 C27 C28 C23 -61.8(6) . . . . ?
C26 C27 C29 C21 59.7(6) . . . . ?
C28 C23 C24 C25 -62.5(5) . . . . ?
C28 C27 C29 C21 -54.0(6) . . . . ?
C29 C21 C22 C23 -56.0(5) . . . . ?
C29 C27 C28 C23 52.7(7) . . . . ?
N1 C1 C2 C3 -22.4(4) . . . . ?
N1 C1 C2 C19 -152.8(3) . . . . ?
O1 C1 C2 C3 159.8(4) . . . . ?
O1 C1 C2 C19 29.4(5) . . . . ?
O1 C1 N1 C4 177.9(4) . . . . ?
O1 C1 N1 C5 15.0(6) . . . . ?
O3 C15 O2 C16 0.6(5) . . . . ?
O5 C17 O4 C18 2.8(6) . . . . ?


_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.576
