# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2025

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

data_yd1
_audit_block_doi                 10.5517/ccdc.csd.cc2fvmdb
_database_code_depnum_ccdc_archive 'CCDC 2259912'
loop_
_audit_author_name
_audit_author_address
Gregory.Excoffie
;Spectropole
France
;
_audit_update_record             
;
2023-05-08 deposited with the CCDC.	2025-01-31 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C17 H17 N O3)'
_chemical_formula_sum            'C34 H34 N2 O6'
_chemical_formula_weight         566.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c17 h17 n o3'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3460(7)
_cell_length_b                   16.9005(8)
_cell_length_c                   15.8105(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.296(7)
_cell_angle_gamma                90
_cell_volume                     2909.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10946
_cell_measurement_temperature    296
_cell_measurement_theta_max      75.9980
_cell_measurement_theta_min      3.8700
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25203
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.348
_diffrn_reflns_theta_min         3.915
_diffrn_ambient_temperature      296
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_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    -11.00  14.00   1.00    2.00    --  -40.54  19.00  43.00   25
  2  ω   -120.00   0.00   1.00    2.00    --  -40.54 -19.00-123.00  120
  3  ω     -3.00  22.00   1.00    2.00    --   40.54 -19.00-123.00   25
  4  ω     17.00 120.00   1.00    2.00    --   40.54  19.00  43.00  103
  5  ω     51.00  80.00   1.00   20.00    --  112.00 -19.00-123.00   29
  6  ω    124.00 169.00   1.00   20.00    --  112.00  19.00  43.00   45
  7  ω    -25.00   1.00   1.00    2.00    --   40.54 -38.00 120.00   26
  8  ω     14.00  47.00   1.00    2.00    --   40.54 -38.00 120.00   33
  9  ω     23.00  95.00   1.00    2.00    --   40.54-125.00-120.00   72
 10  ω     41.00  75.00   1.00    2.00    --   40.54-125.00 -30.00   34
 11  ω     84.00 119.00   1.00   20.00    --  112.00  61.00 -30.00   35
 12  ω     85.00 153.00   1.00   20.00    --  112.00  30.00 -60.00   68
 13  ω     76.00 112.00   1.00   20.00    --  112.00-111.00-180.00   36
 14  ω     38.00  64.00   1.00   20.00    --  112.00 -94.00 120.00   26
 15  ω     36.00 102.00   1.00   20.00    --  112.00 -94.00   0.00   66
 16  ω     74.00 105.00   1.00   20.00    --  112.00 -94.00 120.00   31
 17  ω     41.00 108.00   1.00   20.00    --  112.00 -61.00   0.00   67
 18  ω    125.00 152.00   1.00   20.00    --  112.00  61.00 -30.00   27
 19  ω     43.00  69.00   1.00   20.00    --  112.00 -94.00-180.00   26
 20  ω     85.00 110.00   1.00   20.00    --  112.00 -94.00-180.00   25
 21  ω     83.00 111.00   1.00   20.00    --  112.00-111.00 -60.00   28
 22  ω     31.00  64.00   1.00   20.00    --  112.00 -94.00-120.00   33
 23  ω     40.00 100.00   1.00   20.00    --  112.00-111.00 -90.00   60
 24  ω    121.00 146.00   1.00   20.00    --  112.00  61.00 -60.00   25
 25  ω     82.00 109.00   1.00   20.00    --  112.00-111.00  60.00   27
 26  ω     87.00 116.00   1.00   20.00    --  112.00  61.00 -90.00   29
 27  ω    136.00 176.00   1.00   20.00    --  112.00  61.00 -90.00   40
 28  ω     84.00 118.00   1.00   20.00    --  112.00  61.00-150.00   34
 29  ω     62.00  91.00   1.00   20.00    --  112.00 -30.00 -30.00   29
 30  ω     51.00 106.00   1.00   20.00    --  112.00 -94.00 -60.00   55
 31  ω     46.00  94.00   1.00   20.00    --  112.00 -77.00 -60.00   48
 32  ω     84.00 149.00   1.00   20.00    --  112.00  30.00  60.00   65
 33  ω    101.00 144.00   1.00   20.00    --  112.00  77.00-120.00   43
 34  ω    104.00 132.00   1.00   20.00    --  112.00  45.00   0.00   28
 35  ω     37.00  86.00   1.00   20.00    --  112.00 -94.00-150.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1323574000
_diffrn_orient_matrix_UB_12      0.0172744000
_diffrn_orient_matrix_UB_13      -0.0555193000
_diffrn_orient_matrix_UB_21      0.0376026000
_diffrn_orient_matrix_UB_22      -0.0144739000
_diffrn_orient_matrix_UB_23      -0.0850909000
_diffrn_orient_matrix_UB_31      -0.0319543000
_diffrn_orient_matrix_UB_32      -0.0883706000
_diffrn_orient_matrix_UB_33      0.0030500000
_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                5235
_reflns_number_total             6077
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.00213(17)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.043
_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)+(0.0548P)²+0.3999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1121
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C12(H12A,H12B), C14(H14A,H14B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C5(H5), C4(H4), C8(H8), C2(H2A), C22(H22), C6(H6), C19(H19), C3(H3),
  C20(H20), C23(H23), C21(H21)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C33(H33A,H33B,
 H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O5(H5A)
;
_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
O2 O -0.25678(9) 0.58656(7) 0.92275(8) 0.0622(3) Uani 1 1 d . . . . .
H2 H -0.300173 0.550656 0.896039 0.093 Uiso 1 1 calc R U . . .
N1 N 0.08772(8) 0.56190(6) 0.89248(6) 0.0372(2) Uani 1 1 d . . . . .
O4 O 0.93439(9) 0.69817(7) 0.74067(6) 0.0604(3) Uani 1 1 d . . . . .
N2 N 0.83521(8) 0.68506(5) 0.59398(6) 0.0359(2) Uani 1 1 d . . . . .
O5 O 0.51163(11) 0.64703(9) 0.65342(8) 0.0746(4) Uani 1 1 d . . . . .
H5A H 0.456735 0.641445 0.607376 0.112 Uiso 1 1 calc R U . . .
C10 C -0.11604(10) 0.51400(7) 0.86411(8) 0.0413(2) Uani 1 1 d . . . . .
O3 O -0.31694(9) 0.46396(8) 0.82777(10) 0.0736(3) Uani 1 1 d . . . . .
O1 O 0.15796(10) 0.65999(6) 0.99322(8) 0.0618(3) Uani 1 1 d . . . . .
C11 C -0.00031(10) 0.50940(7) 0.85200(7) 0.0372(2) Uani 1 1 d . . . . .
O6 O 0.41122(10) 0.63346(10) 0.48878(9) 0.0861(4) Uani 1 1 d . . . . .
C25 C 0.72206(12) 0.67096(8) 0.70149(8) 0.0468(3) Uani 1 1 d . . . . .
H25 H 0.717646 0.670564 0.759342 0.056 Uiso 1 1 calc R U . . .
C15 C -0.20974(11) 0.45574(9) 0.82469(10) 0.0511(3) Uani 1 1 d . . . . .
C1 C 0.20338(10) 0.56779(7) 0.87015(7) 0.0365(2) Uani 1 1 d . . . . .
C26 C 0.61897(12) 0.65753(8) 0.63512(9) 0.0470(3) Uani 1 1 d . . . . .
C5 C 0.40946(12) 0.52661(9) 0.88545(9) 0.0517(3) Uani 1 1 d . . . . .
H5 H 0.475256 0.493237 0.910250 0.062 Uiso 1 1 calc R U . . .
C4 C 0.42034(11) 0.58358(9) 0.82595(9) 0.0519(3) Uani 1 1 d . . . . .
H4 H 0.493585 0.588920 0.810999 0.062 Uiso 1 1 calc R U . . .
C7 C 0.07000(12) 0.62009(7) 0.95350(8) 0.0442(3) Uani 1 1 d . . . . .
C8 C -0.05150(13) 0.62635(8) 0.96117(9) 0.0490(3) Uani 1 1 d . . . . .
H8 H -0.069313 0.665177 0.997418 0.059 Uiso 1 1 calc R U . . .
C28 C 0.73313(10) 0.66976(6) 0.52713(7) 0.0351(2) Uani 1 1 d . . . . .
C29 C 0.74279(11) 0.67099(7) 0.43434(8) 0.0413(2) Uani 1 1 d . . . . .
H29A H 0.823442 0.651964 0.434317 0.050 Uiso 1 1 calc R U . . .
H29B H 0.735420 0.725220 0.413419 0.050 Uiso 1 1 calc R U . . .
C12 C 0.03283(11) 0.44572(8) 0.79665(9) 0.0473(3) Uani 1 1 d . . . . .
H12A H 0.081952 0.406197 0.835422 0.057 Uiso 1 1 calc R U . . .
H12B H 0.083383 0.468739 0.762709 0.057 Uiso 1 1 calc R U . . .
C9 C -0.14156(11) 0.57725(8) 0.91704(8) 0.0450(3) Uani 1 1 d . . . . .
C27 C 0.62285(11) 0.65508(7) 0.54504(8) 0.0413(2) Uani 1 1 d . . . . .
C2 C 0.21288(11) 0.62485(8) 0.81006(8) 0.0444(3) Uani 1 1 d . . . . .
H2A H 0.146586 0.657562 0.784376 0.053 Uiso 1 1 calc R U . . .
C22 C 1.14677(13) 0.67011(10) 0.56203(11) 0.0597(4) Uani 1 1 d . . . . .
H22 H 1.207631 0.632309 0.565916 0.072 Uiso 1 1 calc R U . . .
C24 C 0.83675(11) 0.68562(7) 0.68491(8) 0.0413(2) Uani 1 1 d . . . . .
C18 C 0.94957(10) 0.70638(7) 0.57559(7) 0.0371(2) Uani 1 1 d . . . . .
C6 C 0.30069(11) 0.51868(8) 0.90868(8) 0.0458(3) Uani 1 1 d . . . . .
H6 H 0.293613 0.480786 0.949633 0.055 Uiso 1 1 calc R U . . .
C32 C 0.51202(12) 0.64266(9) 0.47352(10) 0.0547(3) Uani 1 1 d . . . . .
C30 C 0.64541(12) 0.62073(8) 0.37060(8) 0.0477(3) Uani 1 1 d . . . . .
C14 C -0.17156(13) 0.38493(8) 0.78314(11) 0.0550(3) Uani 1 1 d . . . . .
H14A H -0.243459 0.361433 0.742573 0.066 Uiso 1 1 calc R U . . .
H14B H -0.136593 0.346170 0.828484 0.066 Uiso 1 1 calc R U . . .
C34 C 0.64752(16) 0.63817(10) 0.27575(9) 0.0618(4) Uani 1 1 d . . . . .
H34A H 0.631792 0.693385 0.263339 0.093 Uiso 1 1 calc R U . . .
H34B H 0.585445 0.607286 0.235514 0.093 Uiso 1 1 calc R U . . .
H34C H 0.726632 0.624731 0.269076 0.093 Uiso 1 1 calc R U . . .
C13 C -0.07715(12) 0.40448(8) 0.73311(9) 0.0498(3) Uani 1 1 d . . . . .
C19 C 0.96469(12) 0.78238(8) 0.55009(9) 0.0489(3) Uani 1 1 d . . . . .
H19 H 0.903822 0.820163 0.546274 0.059 Uiso 1 1 calc R U . . .
C3 C 0.32264(12) 0.63281(9) 0.78844(9) 0.0521(3) Uani 1 1 d . . . . .
H3 H 0.330393 0.671490 0.748501 0.063 Uiso 1 1 calc R U . . .
C20 C 1.07279(14) 0.80177(9) 0.53006(11) 0.0592(4) Uani 1 1 d . . . . .
H20 H 1.084233 0.852955 0.512261 0.071 Uiso 1 1 calc R U . . .
C23 C 1.03943(12) 0.64991(8) 0.58219(10) 0.0496(3) Uani 1 1 d . . . . .
H23 H 1.028080 0.598714 0.600016 0.060 Uiso 1 1 calc R U . . .
C31 C 0.51988(13) 0.64355(10) 0.38087(10) 0.0594(4) Uani 1 1 d . . . . .
H31A H 0.499308 0.696214 0.356866 0.071 Uiso 1 1 calc R U . . .
H31B H 0.458875 0.607371 0.346164 0.071 Uiso 1 1 calc R U . . .
C16 C -0.03343(17) 0.32757(10) 0.70067(13) 0.0697(4) Uani 1 1 d . . . . .
H16A H 0.026696 0.339442 0.670225 0.105 Uiso 1 1 calc R U . . .
H16B H -0.102020 0.301078 0.661316 0.105 Uiso 1 1 calc R U . . .
H16C H 0.002475 0.293941 0.750127 0.105 Uiso 1 1 calc R U . . .
C21 C 1.16329(12) 0.74579(10) 0.53636(10) 0.0589(4) Uani 1 1 d . . . . .
H21 H 1.235572 0.759405 0.523171 0.071 Uiso 1 1 calc R U . . .
C17 C -0.13592(17) 0.45772(11) 0.65420(11) 0.0670(4) Uani 1 1 d . . . . .
H17A H -0.159755 0.506988 0.674780 0.101 Uiso 1 1 calc R U . . .
H17B H -0.207038 0.431974 0.616873 0.101 Uiso 1 1 calc R U . . .
H17C H -0.077809 0.467593 0.621481 0.101 Uiso 1 1 calc R U . . .
C33 C 0.6718(2) 0.53307(10) 0.39047(13) 0.0791(5) Uani 1 1 d . . . . .
H33A H 0.750973 0.520140 0.383636 0.119 Uiso 1 1 calc R U . . .
H33B H 0.610027 0.501837 0.350401 0.119 Uiso 1 1 calc R U . . .
H33C H 0.670869 0.522111 0.449863 0.119 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
O2 H2 0.8200 . ?
O2 C9 1.3447(14) . ?
N1 C11 1.3548(15) . ?
N1 C1 1.4548(13) . ?
N1 C7 1.4308(15) . ?
O4 C24 1.2253(16) . ?
N2 C28 1.3559(15) . ?
N2 C24 1.4329(15) . ?
N2 C18 1.4525(13) . ?
O5 H5A 0.8200 . ?
O5 C26 1.3404(15) . ?
C10 C11 1.3813(15) . ?
C10 C15 1.4547(18) . ?
C10 C9 1.4363(18) . ?
O3 C15 1.2387(16) . ?
O1 C7 1.2221(17) . ?
C11 C12 1.5001(16) . ?
O6 C32 1.2431(17) . ?
C25 H25 0.9300 . ?
C25 C26 1.354(2) . ?
C25 C24 1.4194(17) . ?
C15 C14 1.487(2) . ?
C1 C2 1.3790(17) . ?
C1 C6 1.3790(17) . ?
C26 C27 1.4377(18) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(2) . ?
C5 C6 1.3894(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(2) . ?
C7 C8 1.4213(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(2) . ?
C28 C29 1.5017(15) . ?
C28 C27 1.3807(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.5275(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5325(17) . ?
C27 C32 1.4511(18) . ?
C2 H2A 0.9300 . ?
C2 C3 1.3874(17) . ?
C22 H22 0.9300 . ?
C22 C23 1.3854(19) . ?
C22 C21 1.371(2) . ?
C18 C19 1.3714(17) . ?
C18 C23 1.3790(17) . ?
C6 H6 0.9300 . ?
C32 C31 1.492(2) . ?
C30 C34 1.5351(19) . ?
C30 C31 1.528(2) . ?
C30 C33 1.526(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.5355(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C13 C16 1.530(2) . ?
C13 C17 1.531(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.3892(19) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.379(2) . ?
C23 H23 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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
C9 O2 H2 109.5 . . ?
C11 N1 C1 121.72(9) . . ?
C11 N1 C7 122.97(10) . . ?
C7 N1 C1 115.06(9) . . ?
C28 N2 C24 123.41(9) . . ?
C28 N2 C18 120.46(9) . . ?
C24 N2 C18 116.05(9) . . ?
C26 O5 H5A 109.5 . . ?
C11 C10 C15 120.77(11) . . ?
C11 C10 C9 118.52(11) . . ?
C9 C10 C15 120.71(11) . . ?
N1 C11 C10 120.08(10) . . ?
N1 C11 C12 118.24(10) . . ?
C10 C11 C12 121.66(11) . . ?
C26 C25 H25 119.2 . . ?
C26 C25 C24 121.58(11) . . ?
C24 C25 H25 119.2 . . ?
C10 C15 C14 117.74(11) . . ?
O3 C15 C10 121.00(14) . . ?
O3 C15 C14 121.24(13) . . ?
C2 C1 N1 117.72(10) . . ?
C6 C1 N1 121.10(10) . . ?
C6 C1 C2 121.17(11) . . ?
O5 C26 C25 119.65(12) . . ?
O5 C26 C27 119.49(12) . . ?
C25 C26 C27 120.86(11) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.34(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.04(12) . . ?
C3 C4 H4 120.0 . . ?
O1 C7 N1 118.47(11) . . ?
O1 C7 C8 125.94(12) . . ?
C8 C7 N1 115.59(11) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.48(11) . . ?
C9 C8 H8 119.3 . . ?
N2 C28 C29 118.58(10) . . ?
N2 C28 C27 119.97(10) . . ?
C27 C28 C29 121.44(10) . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C28 C29 C30 113.53(10) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.67(10) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
O2 C9 C10 119.01(12) . . ?
O2 C9 C8 120.19(12) . . ?
C8 C9 C10 120.80(11) . . ?
C26 C27 C32 121.03(11) . . ?
C28 C27 C26 118.64(11) . . ?
C28 C27 C32 120.21(12) . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.12(12) . . ?
C3 C2 H2A 120.4 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.02(13) . . ?
O4 C24 N2 118.49(11) . . ?
O4 C24 C25 126.02(12) . . ?
C25 C24 N2 115.50(10) . . ?
C19 C18 N2 118.93(10) . . ?
C19 C18 C23 121.31(11) . . ?
C23 C18 N2 119.75(10) . . ?
C1 C6 C5 119.05(12) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
O6 C32 C27 120.67(14) . . ?
O6 C32 C31 120.22(13) . . ?
C27 C32 C31 119.08(12) . . ?
C29 C30 C34 109.33(11) . . ?
C29 C30 C31 108.23(11) . . ?
C31 C30 C34 109.02(12) . . ?
C33 C30 C29 109.89(12) . . ?
C33 C30 C34 109.36(13) . . ?
C33 C30 C31 110.97(14) . . ?
C15 C14 H14A 109.0 . . ?
C15 C14 H14B 109.0 . . ?
C15 C14 C13 112.72(11) . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C13 C14 108.52(11) . . ?
C16 C13 C12 108.97(12) . . ?
C16 C13 C14 109.18(12) . . ?
C16 C13 C17 109.53(14) . . ?
C17 C13 C12 110.81(12) . . ?
C17 C13 C14 109.81(13) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.63(13) . . ?
C20 C19 H19 120.7 . . ?
C4 C3 C2 120.27(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.59(13) . . ?
C21 C20 H20 119.7 . . ?
C22 C23 H23 120.3 . . ?
C18 C23 C22 119.41(13) . . ?
C18 C23 H23 120.3 . . ?
C32 C31 C30 114.58(12) . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C21 C20 120.04(12) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?

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
N1 C11 C12 C13 -163.27(11) . . . . ?
N1 C1 C2 C3 178.98(11) . . . . ?
N1 C1 C6 C5 -179.85(11) . . . . ?
N1 C7 C8 C9 3.53(18) . . . . ?
N2 C28 C29 C30 155.20(10) . . . . ?
N2 C28 C27 C26 0.86(17) . . . . ?
N2 C28 C27 C32 176.86(11) . . . . ?
N2 C18 C19 C20 -178.11(12) . . . . ?
N2 C18 C23 C22 178.11(13) . . . . ?
O5 C26 C27 C28 176.96(12) . . . . ?
O5 C26 C27 C32 1.0(2) . . . . ?
C10 C11 C12 C13 18.50(18) . . . . ?
C10 C15 C14 C13 -38.79(18) . . . . ?
O3 C15 C14 C13 143.07(15) . . . . ?
O1 C7 C8 C9 -177.25(14) . . . . ?
C11 N1 C1 C2 95.93(13) . . . . ?
C11 N1 C1 C6 -84.93(14) . . . . ?
C11 N1 C7 O1 173.11(12) . . . . ?
C11 N1 C7 C8 -7.61(17) . . . . ?
C11 C10 C15 O3 -172.62(13) . . . . ?
C11 C10 C15 C14 9.24(19) . . . . ?
C11 C10 C9 O2 174.03(11) . . . . ?
C11 C10 C9 C8 -6.56(18) . . . . ?
C11 C12 C13 C14 -45.49(16) . . . . ?
C11 C12 C13 C16 -164.27(13) . . . . ?
C11 C12 C13 C17 75.15(16) . . . . ?
O6 C32 C31 C30 -155.62(16) . . . . ?
C25 C26 C27 C28 -2.49(19) . . . . ?
C25 C26 C27 C32 -178.45(13) . . . . ?
C15 C10 C11 N1 -176.92(11) . . . . ?
C15 C10 C11 C12 1.28(18) . . . . ?
C15 C10 C9 O2 -6.42(18) . . . . ?
C15 C10 C9 C8 172.98(12) . . . . ?
C15 C14 C13 C12 55.63(16) . . . . ?
C15 C14 C13 C16 174.28(13) . . . . ?
C15 C14 C13 C17 -65.62(16) . . . . ?
C1 N1 C11 C10 -169.41(10) . . . . ?
C1 N1 C11 C12 12.33(16) . . . . ?
C1 N1 C7 O1 -12.57(17) . . . . ?
C1 N1 C7 C8 166.72(10) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C26 C25 C24 O4 -179.87(14) . . . . ?
C26 C25 C24 N2 -0.07(18) . . . . ?
C26 C27 C32 O6 -0.4(2) . . . . ?
C26 C27 C32 C31 177.75(13) . . . . ?
C5 C4 C3 C2 -0.4(2) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C7 N1 C11 C10 4.54(17) . . . . ?
C7 N1 C11 C12 -173.72(11) . . . . ?
C7 N1 C1 C2 -78.47(14) . . . . ?
C7 N1 C1 C6 100.67(13) . . . . ?
C7 C8 C9 O2 -177.32(12) . . . . ?
C7 C8 C9 C10 3.29(19) . . . . ?
C28 N2 C24 O4 178.21(11) . . . . ?
C28 N2 C24 C25 -1.61(16) . . . . ?
C28 N2 C18 C19 78.85(14) . . . . ?
C28 N2 C18 C23 -99.79(13) . . . . ?
C28 C29 C30 C34 169.38(11) . . . . ?
C28 C29 C30 C31 50.74(14) . . . . ?
C28 C29 C30 C33 -70.59(15) . . . . ?
C28 C27 C32 O6 -176.27(15) . . . . ?
C28 C27 C32 C31 1.9(2) . . . . ?
C29 C28 C27 C26 -177.81(11) . . . . ?
C29 C28 C27 C32 -1.81(17) . . . . ?
C29 C30 C31 C32 -51.24(16) . . . . ?
C9 C10 C11 N1 2.63(17) . . . . ?
C9 C10 C11 C12 -179.17(11) . . . . ?
C9 C10 C15 O3 7.8(2) . . . . ?
C9 C10 C15 C14 -170.30(12) . . . . ?
C27 C28 C29 C30 -26.11(15) . . . . ?
C27 C32 C31 C30 26.3(2) . . . . ?
C2 C1 C6 C5 -0.74(19) . . . . ?
C24 N2 C28 C29 179.89(10) . . . . ?
C24 N2 C28 C27 1.19(16) . . . . ?
C24 N2 C18 C19 -97.97(13) . . . . ?
C24 N2 C18 C23 83.39(14) . . . . ?
C24 C25 C26 O5 -177.38(13) . . . . ?
C24 C25 C26 C27 2.1(2) . . . . ?
C18 N2 C28 C29 3.31(15) . . . . ?
C18 N2 C28 C27 -175.39(10) . . . . ?
C18 N2 C24 O4 -5.07(16) . . . . ?
C18 N2 C24 C25 175.11(10) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C6 C1 C2 C3 -0.16(19) . . . . ?
C6 C5 C4 C3 -0.5(2) . . . . ?
C34 C30 C31 C32 -170.07(13) . . . . ?
C19 C18 C23 C22 -0.5(2) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C23 C22 C21 C20 -0.4(3) . . . . ?
C23 C18 C19 C20 0.5(2) . . . . ?
C21 C22 C23 C18 0.4(2) . . . . ?
C33 C30 C31 C32 69.42(17) . . . . ?

_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 1.096
_oxdiff_exptl_absorpt_empirical_full_min 0.897
