# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

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

data_sliu4cult_auto
_database_code_depnum_ccdc_archive 'CCDC 2226390'
loop_
_audit_author_name
_audit_author_address
'Herman H. Y'
;Hongkong University of Science and Technology Data Center
Hong Kong
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-11-21 downloaded from the CCDC.
;
_audit_creation_date             2022-10-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N O3, C H4 O'
_chemical_formula_sum            'C32 H33 N O4'
_chemical_formula_weight         495.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H33 N O4'
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           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                   13.02736(13)
_cell_length_b                   7.62610(7)
_cell_length_c                   13.31312(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.9813(9)
_cell_angle_gamma                90
_cell_volume                     1309.82(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7351
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.8080
_cell_measurement_theta_min      3.3410
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8645
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.874
_diffrn_reflns_theta_min         3.352
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 175.00   1.00    7.00    --  112.00  77.00  30.00   68
  2  ω    -65.00  12.00   1.00    3.00    --  -41.26  37.00  60.00   77
  3  ω   -114.00 -13.00   1.00    3.00    --  -41.26 -57.00  30.00  101
  4  ω    -46.00 124.00   1.00    3.00    --   41.26   0.00   0.00  170
  5  ω    117.00 178.00   1.00    7.00    --  112.00 111.00 120.00   61
  6  ω    128.00 176.00   1.00    7.00    --  112.00  77.00  60.00   48
  7  ω     36.00 106.00   1.00    7.00    --  112.00-111.00 -90.00   70
  8  ω     85.00 178.00   1.00    7.00    --  112.00  30.00-120.00   93
  9  ω     51.00 108.00   1.00    7.00    --  112.00-111.00 -30.00   57
 10  ω     29.00 103.00   1.00    7.00    --  112.00 -94.00 120.00   74
 11  ω     90.00 177.00   1.00    7.00    --  112.00  30.00 120.00   87
 12  ω     36.00 109.00   1.00    7.00    --  112.00-111.00  90.00   73
 13  ω     87.00 176.00   1.00    7.00    --  112.00  45.00-180.00   89
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0695254000
_diffrn_orient_matrix_UB_12      -0.1467843000
_diffrn_orient_matrix_UB_13      -0.0328838000
_diffrn_orient_matrix_UB_21      -0.0970618000
_diffrn_orient_matrix_UB_22      -0.1031077000
_diffrn_orient_matrix_UB_23      -0.0456619000
_diffrn_orient_matrix_UB_31      0.0019590000
_diffrn_orient_matrix_UB_32      0.0930341000
_diffrn_orient_matrix_UB_33      -0.1023846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                5170
_reflns_number_total             5291
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 2273 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0247
_refine_ls_restrained_S_all      1.032
_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)+(0.0358P)²+0.1781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C5(H5), C8(H8), C13(H13), C14(H14), C16(H16), C17(H17),
 C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C37(H37A,H37B,
 H37C), C1S(H1SA,H1SB,H1SC)
2.c Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1S(H1S)
;
_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 0.31627(8) 0.09726(16) 0.20768(9) 0.0223(2) Uani 1 1 d . . . . .
O2 O 0.85852(9) 0.40590(15) 0.46748(8) 0.0215(2) Uani 1 1 d . . . . .
O3 O 1.11911(9) 0.60047(18) 0.17699(10) 0.0290(3) Uani 1 1 d . . . . .
H3 H 1.1155 0.7101 0.1717 0.044 Uiso 1 1 calc R U . . .
N1 N 0.67732(11) 0.04307(19) 0.04126(10) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.58233(12) 0.0389(2) 0.07496(11) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.48966(12) -0.0372(2) 0.03008(11) 0.0201(3) Uani 1 1 d . . . . .
H2 H 0.4865 -0.1024 -0.0311 0.024 Uiso 1 1 calc R U . . .
C3 C 0.40304(12) -0.0145(2) 0.07734(12) 0.0201(3) Uani 1 1 d . . . . .
H3A H 0.3387 -0.0634 0.0482 0.024 Uiso 1 1 calc R U . . .
C4 C 0.40936(12) 0.0808(2) 0.16879(12) 0.0189(3) Uani 1 1 d . . . . .
C5 C 0.50111(12) 0.1537(2) 0.21506(11) 0.0178(3) Uani 1 1 d . . . . .
H5 H 0.5040 0.2151 0.2775 0.021 Uiso 1 1 calc R U . . .
C6 C 0.59043(12) 0.1342(2) 0.16688(11) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.69599(12) 0.1968(2) 0.18816(11) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.74424(12) 0.1376(2) 0.10907(12) 0.0190(3) Uani 1 1 d . . . . .
H8 H 0.8148 0.1593 0.1024 0.023 Uiso 1 1 calc R U . . .
C9 C 0.70238(14) -0.0465(3) -0.04858(13) 0.0297(4) Uani 1 1 d . . . . .
H9A H 0.7039 -0.1734 -0.0367 0.044 Uiso 1 1 calc R U . . .
H9B H 0.7704 -0.0075 -0.0632 0.044 Uiso 1 1 calc R U . . .
H9C H 0.6497 -0.0191 -0.1064 0.044 Uiso 1 1 calc R U . . .
C10 C 0.31618(13) 0.2023(2) 0.29675(13) 0.0247(3) Uani 1 1 d . . . . .
H10A H 0.3363 0.3226 0.2826 0.037 Uiso 1 1 calc R U . . .
H10B H 0.3656 0.1537 0.3519 0.037 Uiso 1 1 calc R U . . .
H10C H 0.2466 0.2025 0.3168 0.037 Uiso 1 1 calc R U . . .
C11 C 0.74535(11) 0.2991(2) 0.28213(11) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.84495(12) 0.3896(2) 0.25657(11) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.93121(12) 0.2855(2) 0.24520(11) 0.0195(3) Uani 1 1 d . . . . .
H13 H 0.9278 0.1627 0.2562 0.023 Uiso 1 1 calc R U . . .
C14 C 1.02141(12) 0.3571(2) 0.21831(12) 0.0213(3) Uani 1 1 d . . . . .
H14 H 1.0784 0.2832 0.2101 0.026 Uiso 1 1 calc R U . . .
C15 C 1.02855(12) 0.5373(2) 0.20327(11) 0.0211(3) Uani 1 1 d . . . . .
C16 C 0.94471(12) 0.6436(2) 0.21658(12) 0.0207(3) Uani 1 1 d . . . . .
H16 H 0.9492 0.7668 0.2077 0.025 Uiso 1 1 calc R U . . .
C17 C 0.85449(12) 0.5703(2) 0.24286(11) 0.0187(3) Uani 1 1 d . . . . .
H17 H 0.7980 0.6447 0.2517 0.022 Uiso 1 1 calc R U . . .
C21 C 0.77563(11) 0.1716(2) 0.37166(11) 0.0172(3) Uani 1 1 d . . . . .
C22 C 0.83373(12) 0.2317(2) 0.46298(12) 0.0184(3) Uani 1 1 d . . . . .
C23 C 0.86204(12) 0.1172(2) 0.54328(12) 0.0212(3) Uani 1 1 d . . . . .
H23 H 0.9017 0.1587 0.6039 0.025 Uiso 1 1 calc R U . . .
C24 C 0.83242(13) -0.0582(2) 0.53505(13) 0.0245(3) Uani 1 1 d . . . . .
H24 H 0.8518 -0.1359 0.5902 0.029 Uiso 1 1 calc R U . . .
C25 C 0.77490(14) -0.1201(2) 0.44704(13) 0.0244(3) Uani 1 1 d . . . . .
H25 H 0.7544 -0.2396 0.4415 0.029 Uiso 1 1 calc R U . . .
C26 C 0.74730(12) -0.0045(2) 0.36636(12) 0.0208(3) Uani 1 1 d . . . . .
H26 H 0.7079 -0.0474 0.3060 0.025 Uiso 1 1 calc R U . . .
C27 C 0.91788(13) 0.4692(2) 0.55832(12) 0.0244(3) Uani 1 1 d . . . . .
H27A H 0.9319 0.5945 0.5511 0.037 Uiso 1 1 calc R U . . .
H27B H 0.9836 0.4050 0.5709 0.037 Uiso 1 1 calc R U . . .
H27C H 0.8789 0.4517 0.6154 0.037 Uiso 1 1 calc R U . . .
C31 C 0.66225(11) 0.4303(2) 0.30700(11) 0.0159(3) Uani 1 1 d . . . . .
C32 C 0.61497(12) 0.5418(2) 0.23084(11) 0.0177(3) Uani 1 1 d . . . . .
H32 H 0.6427 0.5499 0.1687 0.021 Uiso 1 1 calc R U . . .
C33 C 0.52856(12) 0.6407(2) 0.24407(12) 0.0205(3) Uani 1 1 d . . . . .
H33 H 0.4987 0.7163 0.1912 0.025 Uiso 1 1 calc R U . . .
C34 C 0.48469(12) 0.6311(2) 0.33381(12) 0.0206(3) Uani 1 1 d . . . . .
C35 C 0.53358(13) 0.5252(2) 0.41110(12) 0.0211(3) Uani 1 1 d . . . . .
H35 H 0.5067 0.5194 0.4738 0.025 Uiso 1 1 calc R U . . .
C36 C 0.62135(12) 0.4275(2) 0.39842(11) 0.0186(3) Uani 1 1 d . . . . .
H36 H 0.6538 0.3578 0.4529 0.022 Uiso 1 1 calc R U . . .
C37 C 0.38603(14) 0.7281(2) 0.34512(14) 0.0277(4) Uani 1 1 d . . . . .
H37A H 0.4030 0.8464 0.3711 0.042 Uiso 1 1 calc R U . . .
H37B H 0.3484 0.6649 0.3927 0.042 Uiso 1 1 calc R U . . .
H37C H 0.3427 0.7360 0.2790 0.042 Uiso 1 1 calc R U . . .
O1S O 0.12448(9) -0.05013(19) 0.14470(9) 0.0291(3) Uani 1 1 d . . . . .
H1S H 0.1856 -0.0142 0.1598 0.044 Uiso 1 1 calc R U . . .
C1S C 0.08592(16) 0.0017(3) 0.04337(15) 0.0368(4) Uani 1 1 d . . . . .
H1SA H 0.1315 -0.0441 -0.0031 0.055 Uiso 1 1 calc R U . . .
H1SB H 0.0839 0.1300 0.0392 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.0159 -0.0452 0.0246 0.055 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 C4 1.3888(19) . ?
O1 C10 1.431(2) . ?
O2 C22 1.3668(19) . ?
O2 C27 1.4262(18) . ?
O3 H3 0.8400 . ?
O3 C15 1.3642(19) . ?
N1 C1 1.374(2) . ?
N1 C8 1.370(2) . ?
N1 C9 1.453(2) . ?
C1 C2 1.397(2) . ?
C1 C6 1.414(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.411(2) . ?
C4 C5 1.383(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(2) . ?
C6 C7 1.446(2) . ?
C7 C8 1.375(2) . ?
C7 C11 1.538(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.549(2) . ?
C11 C21 1.546(2) . ?
C11 C31 1.544(2) . ?
C12 C13 1.401(2) . ?
C12 C17 1.398(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(2) . ?
C17 H17 0.9500 . ?
C21 C22 1.416(2) . ?
C21 C26 1.391(2) . ?
C22 C23 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(2) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.399(2) . ?
C31 C36 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(2) . ?
C34 C35 1.391(2) . ?
C34 C37 1.509(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1S H1S 0.8400 . ?
O1S C1S 1.428(2) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 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
C4 O1 C10 117.43(12) . . ?
C22 O2 C27 117.60(13) . . ?
C15 O3 H3 109.5 . . ?
C1 N1 C9 124.98(14) . . ?
C8 N1 C1 108.46(13) . . ?
C8 N1 C9 126.48(14) . . ?
N1 C1 C2 129.34(14) . . ?
N1 C1 C6 107.96(13) . . ?
C2 C1 C6 122.67(14) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.83(14) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.37(14) . . ?
C4 C3 H3A 119.8 . . ?
O1 C4 C3 114.77(14) . . ?
C5 C4 O1 122.89(14) . . ?
C5 C4 C3 122.34(15) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.10(14) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C7 107.08(13) . . ?
C5 C6 C1 118.67(14) . . ?
C5 C6 C7 134.22(14) . . ?
C6 C7 C11 127.29(13) . . ?
C8 C7 C6 105.36(13) . . ?
C8 C7 C11 127.27(14) . . ?
N1 C8 C7 111.14(14) . . ?
N1 C8 H8 124.4 . . ?
C7 C8 H8 124.4 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 108.42(12) . . ?
C7 C11 C21 109.95(12) . . ?
C7 C11 C31 106.07(11) . . ?
C21 C11 C12 108.54(12) . . ?
C31 C11 C12 113.09(12) . . ?
C31 C11 C21 110.72(12) . . ?
C13 C12 C11 118.69(14) . . ?
C17 C12 C11 124.09(14) . . ?
C17 C12 C13 117.21(14) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.73(15) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.06(15) . . ?
C15 C14 H14 120.0 . . ?
O3 C15 C14 117.56(16) . . ?
O3 C15 C16 123.29(16) . . ?
C16 C15 C14 119.14(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.28(15) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.54(15) . . ?
C16 C17 H17 119.2 . . ?
C22 C21 C11 120.45(13) . . ?
C26 C21 C11 122.02(14) . . ?
C26 C21 C22 117.53(14) . . ?
O2 C22 C21 116.56(13) . . ?
O2 C22 C23 122.76(14) . . ?
C23 C22 C21 120.67(14) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.13(15) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.38(15) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.17(16) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 122.11(15) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C11 119.33(13) . . ?
C36 C31 C11 122.78(13) . . ?
C36 C31 C32 117.31(14) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.48(14) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.06(15) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C37 121.01(15) . . ?
C35 C34 C33 117.65(14) . . ?
C35 C34 C37 121.32(14) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.30(14) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.09(14) . . ?
C35 C36 H36 119.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C5 C6 -177.72(14) . . . . ?
O2 C22 C23 C24 178.49(15) . . . . ?
O3 C15 C16 C17 179.64(14) . . . . ?
N1 C1 C2 C3 -176.59(16) . . . . ?
N1 C1 C6 C5 177.97(14) . . . . ?
N1 C1 C6 C7 -0.20(17) . . . . ?
C1 N1 C8 C7 0.18(19) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C6 C7 C8 0.30(17) . . . . ?
C1 C6 C7 C11 -176.66(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C6 C7 -178.41(14) . . . . ?
C2 C3 C4 O1 178.75(14) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 1.5(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 C7 176.49(16) . . . . ?
C5 C6 C7 C8 -177.46(17) . . . . ?
C5 C6 C7 C11 5.6(3) . . . . ?
C6 C1 C2 C3 1.2(2) . . . . ?
C6 C7 C8 N1 -0.30(18) . . . . ?
C6 C7 C11 C12 -161.47(14) . . . . ?
C6 C7 C11 C21 80.02(18) . . . . ?
C6 C7 C11 C31 -39.73(19) . . . . ?
C7 C11 C12 C13 -70.63(16) . . . . ?
C7 C11 C12 C17 108.67(16) . . . . ?
C7 C11 C21 C22 172.38(13) . . . . ?
C7 C11 C21 C26 -7.8(2) . . . . ?
C7 C11 C31 C32 -52.56(17) . . . . ?
C7 C11 C31 C36 118.46(15) . . . . ?
C8 N1 C1 C2 178.07(16) . . . . ?
C8 N1 C1 C6 0.02(18) . . . . ?
C8 C7 C11 C12 22.2(2) . . . . ?
C8 C7 C11 C21 -96.30(18) . . . . ?
C8 C7 C11 C31 143.95(15) . . . . ?
C9 N1 C1 C2 -4.9(3) . . . . ?
C9 N1 C1 C6 177.04(15) . . . . ?
C9 N1 C8 C7 -176.78(16) . . . . ?
C10 O1 C4 C3 -175.99(14) . . . . ?
C10 O1 C4 C5 3.2(2) . . . . ?
C11 C7 C8 N1 176.66(15) . . . . ?
C11 C12 C13 C14 177.36(14) . . . . ?
C11 C12 C17 C16 -177.77(13) . . . . ?
C11 C21 C22 O2 1.4(2) . . . . ?
C11 C21 C22 C23 -179.34(14) . . . . ?
C11 C21 C26 C25 179.76(15) . . . . ?
C11 C31 C32 C33 169.15(14) . . . . ?
C11 C31 C36 C35 -167.94(14) . . . . ?
C12 C11 C21 C22 53.95(18) . . . . ?
C12 C11 C21 C26 -126.20(15) . . . . ?
C12 C11 C31 C32 66.14(17) . . . . ?
C12 C11 C31 C36 -122.84(15) . . . . ?
C12 C13 C14 C15 0.9(2) . . . . ?
C13 C12 C17 C16 1.5(2) . . . . ?
C13 C14 C15 O3 179.96(13) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C15 C16 C17 C12 0.0(2) . . . . ?
C17 C12 C13 C14 -2.0(2) . . . . ?
C21 C11 C12 C13 48.76(17) . . . . ?
C21 C11 C12 C17 -131.93(15) . . . . ?
C21 C11 C31 C32 -171.80(13) . . . . ?
C21 C11 C31 C36 -0.79(19) . . . . ?
C21 C22 C23 C24 -0.7(2) . . . . ?
C22 C21 C26 C25 -0.4(2) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C26 C21 C22 O2 -178.42(14) . . . . ?
C26 C21 C22 C23 0.8(2) . . . . ?
C27 O2 C22 C21 -179.41(13) . . . . ?
C27 O2 C22 C23 1.4(2) . . . . ?
C31 C11 C12 C13 172.04(13) . . . . ?
C31 C11 C12 C17 -8.7(2) . . . . ?
C31 C11 C21 C22 -70.74(17) . . . . ?
C31 C11 C21 C26 109.11(16) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C32 C31 C36 C35 3.2(2) . . . . ?
C32 C33 C34 C35 3.0(2) . . . . ?
C32 C33 C34 C37 -175.30(16) . . . . ?
C33 C34 C35 C36 -2.1(2) . . . . ?
C34 C35 C36 C31 -1.1(2) . . . . ?
C36 C31 C32 C33 -2.4(2) . . . . ?
C37 C34 C35 C36 176.19(16) . . . . ?

_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 1.257
_oxdiff_exptl_absorpt_empirical_full_min 0.891
