# Supplementary Information (SI) for ChemComm.
# 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_exp_3215_auto
_database_code_depnum_ccdc_archive 'CCDC 2491317'
loop_
_audit_author_name
_audit_author_address
'Bao-Gui Cai'
;Anhui University
China
;
_audit_update_record             
;
2025-09-25 deposited with the CCDC.	2025-10-14 downloaded from the CCDC.
;
_audit_creation_date             2024-10-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C28 H24 N2 O6'
_chemical_formula_sum            'C28 H24 N2 O6'
_chemical_formula_weight         484.49
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9897(4)
_cell_length_b                   11.2443(4)
_cell_length_c                   12.1440(4)
_cell_angle_alpha                108.063(3)
_cell_angle_beta                 102.688(3)
_cell_angle_gamma                90.502(3)
_cell_volume                     1260.85(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5680
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.6920
_cell_measurement_theta_min      3.9040
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10250
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         3.938
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  64.00   0.50    0.50    --   40.40 -82.00-150.00  144
  2  ω    -43.00 -12.00   0.50    0.50    --   40.40 -82.00  30.00   62
  3  ω     14.00  57.00   0.50    0.50    --   40.40  82.00 -60.00   86
  4  ω     16.00  84.00   0.50    0.50    --   40.40  65.00  60.00  136
  5  ω    -47.00 -21.00   0.50    0.50    --   40.40 -65.00 -60.00   52
  6  ω     80.00 106.00   0.50    0.50    --   40.40  77.00 120.00   52
  7  ω     12.00  61.00   0.50    0.50    --   40.40 -82.00  60.00   98
  8  ω     90.00 130.00   0.50    0.50    --   40.40  82.00 -60.00   80
  9  ω     23.00  68.00   0.50    0.50    --   40.40 -82.00 -60.00   90
 10  ω    -49.00 -14.00   0.50    0.50    --   40.40 -82.00 -60.00   70
 11  ω     67.00 129.00   0.50    0.50    --   40.40  65.00 -90.00  124
 12  ω     -1.00  46.00   0.50    0.50    --   40.40 -65.00 -60.00   94
 13  ω     10.00  62.00   0.50    0.50    --   40.40 -82.00-180.00  104
 14  ω    -46.00 -21.00   0.50    0.50    --   40.40 -82.00-180.00   50
 15  ω     27.00  76.00   0.50    0.50    --   40.40  77.00 120.00   98
 16  ω     16.00 130.00   0.50    0.50    --   40.40  65.00-150.00  228
 17  ω    -38.00 -13.00   0.50    0.50    --   40.40 -82.00  60.00   50
 18  ω     40.00  66.00   0.50    0.50    --   40.40 -82.00  30.00   52
 19  ω     32.00  62.00   0.50    0.50    --   40.40  65.00 -90.00   60
 20  ω     73.00 168.00   0.50    0.50    --   94.40  33.00 120.00  190
 21  ω     69.00 144.00   0.50    0.50    --   94.40  59.00-180.00  150
 22  ω     12.00 104.00   0.50    0.50    --   94.40 -82.00-150.00  184
 23  ω     13.00 118.00   0.50    0.50    --   94.40 -82.00   0.00  210
 24  ω      5.00 114.00   0.50    0.50    --   94.40 -82.00 150.00  218
 25  ω    109.00 134.00   0.50    0.50    --   94.40 -33.00-150.00   50
 26  ω     39.00  65.00   0.50    0.50    --   94.40 -82.00  30.00   52
 27  ω     97.00 181.00   0.50    0.50    --   94.40  68.00  60.00  168
 28  ω     54.00 102.00   0.50    0.50    --   94.40 -82.00 -60.00   96
 29  ω      8.00  91.00   0.50    0.50    --   94.40 -82.00 120.00  166
 30  ω      6.00  59.00   0.50    0.50    --   94.40 -82.00 -30.00  106
 31  ω    106.00 132.00   0.50    0.50    --   94.40  33.00 -60.00   52
 32  ω     39.00  96.00   0.50    0.50    --   94.40 -82.00-180.00  114
 33  ω      5.00  67.00   0.50    0.50    --   94.40 -82.00  60.00  124
 34  ω     28.00  79.00   0.50    0.50    --   94.40 -82.00-120.00  102
 35  ω      5.00  98.00   0.50    0.50    --   94.40 -82.00 -90.00  186
 36  ω     79.00 183.00   0.50    0.50    --   94.40  50.00 150.00  208
 37  ω     71.00 101.00   0.50    0.50    --   94.40 -82.00  60.00   60
 38  ω    158.00 183.00   0.50    0.50    --   94.40  68.00-150.00   50
 39  ω     81.00 153.00   0.50    0.50    --   94.40  68.00-150.00  144
 40  ω    110.00 137.00   0.50    0.50    --   94.40  82.00   0.00   54
 41  ω      5.00  39.00   0.50    0.50    --   94.40 -33.00-150.00   68
 42  ω     51.00  77.00   0.50    0.50    --   94.40 -82.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1141954000
_diffrn_orient_matrix_UB_12      0.0312513000
_diffrn_orient_matrix_UB_13      -0.0924050000
_diffrn_orient_matrix_UB_21      -0.0066299000
_diffrn_orient_matrix_UB_22      -0.1349129000
_diffrn_orient_matrix_UB_23      -0.0853755000
_diffrn_orient_matrix_UB_31      -0.1098910000
_diffrn_orient_matrix_UB_32      -0.0416363000
_diffrn_orient_matrix_UB_33      0.0548399000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3305
_reflns_number_total             4308
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (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         0.254
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.134
_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)+(0.1546P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2364
_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
2. Uiso/Uaniso restraints and constraints
O33 \\sim C32 \\sim O35: within 2.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 2.7A
3. Others
 Fixed Sof: C34(0.75) H34A(0.75) H34B(0.75) H34C(0.75) C2(0.25) H2A(0.25)
 H2B(0.25) H2C(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C22(H22), C26(H26), C17(H17), C10(H10), C15(H15), C7(H7),
 C9(H9), C25(H25), C23(H23), C8(H8)
4.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C2(H2A,H2B,H2C)
;
_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
O36 O 0.81406(18) 0.50018(15) 0.03379(15) 0.0650(5) Uani 1 1 d . . . . .
O29 O 0.51098(17) 0.73501(17) 0.18024(15) 0.0651(5) Uani 1 1 d . . . . .
N2 N 0.69926(18) 0.55204(16) 0.18714(16) 0.0495(5) Uani 1 1 d . . . . .
N12 N 0.83769(18) 0.69818(16) 0.17468(16) 0.0513(5) Uani 1 1 d . . . . .
O19 O 0.9251(2) 0.5430(2) 0.71264(18) 0.0829(6) Uani 1 1 d . . . . .
O31 O 0.47210(19) 0.7020(2) 0.34222(18) 0.0833(6) Uani 1 1 d . . . . .
O33 O 0.7093(2) 0.93928(17) 0.45851(19) 0.0874(6) Uani 1 1 d . U . . .
C21 C 0.6390(2) 0.4303(2) 0.1692(2) 0.0514(5) Uani 1 1 d . . . . .
C13 C 0.7512(2) 0.6357(2) 0.40886(19) 0.0505(5) Uani 1 1 d . . . . .
C3 C 0.6959(2) 0.66406(19) 0.29338(19) 0.0488(5) Uani 1 1 d . . . . .
C1 C 0.7863(2) 0.5721(2) 0.12055(19) 0.0490(5) Uani 1 1 d . . . . .
C28 C 0.5457(2) 0.7028(2) 0.2778(2) 0.0536(6) Uani 1 1 d . . . . .
C4 C 0.7868(2) 0.7580(2) 0.27133(19) 0.0491(5) Uani 1 1 d . . . . .
O35 O 0.8455(3) 1.08767(19) 0.4435(2) 0.1037(7) Uani 1 1 d . U . . .
C5 C 0.8328(2) 0.8824(2) 0.3134(2) 0.0557(6) Uani 1 1 d . . . . .
C11 C 0.9199(2) 0.7822(2) 0.1503(2) 0.0548(6) Uani 1 1 d . . . . .
C14 C 0.8842(2) 0.6770(2) 0.4732(2) 0.0611(6) Uani 1 1 d . . . . .
H14 H 0.937847 0.726939 0.448320 0.073 Uiso 1 1 calc R U . . .
C6 C 0.9189(2) 0.8994(2) 0.2360(2) 0.0577(6) Uani 1 1 d . . . . .
C16 C 0.8616(3) 0.5707(2) 0.6120(2) 0.0616(6) Uani 1 1 d . . . . .
C18 C 0.6757(3) 0.5590(3) 0.4469(2) 0.0702(7) Uani 1 1 d . . . . .
H18 H 0.586685 0.528274 0.403334 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7220(3) 0.3410(2) 0.1958(3) 0.0692(7) Uani 1 1 d . . . . .
H22 H 0.817052 0.358396 0.219455 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4993(3) 0.4030(2) 0.1290(3) 0.0679(7) Uani 1 1 d . . . . .
H26 H 0.443367 0.461355 0.106900 0.081 Uiso 1 1 calc R U . . .
C30 C 0.3717(2) 0.7668(2) 0.1489(3) 0.0681(7) Uani 1 1 d . . . . .
H30A H 0.359161 0.792110 0.078994 0.102 Uiso 1 1 calc R U . . .
H30B H 0.353704 0.834429 0.213569 0.102 Uiso 1 1 calc R U . . .
H30C H 0.309184 0.694952 0.133228 0.102 Uiso 1 1 calc R U . . .
C17 C 0.7293(3) 0.5266(3) 0.5482(3) 0.0728(7) Uani 1 1 d . . . . .
H17 H 0.676452 0.475626 0.572720 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9927(3) 0.7641(3) 0.0621(3) 0.0678(7) Uani 1 1 d . . . . .
H10 H 0.992506 0.685569 0.006492 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9387(3) 0.6455(3) 0.5738(3) 0.0741(8) Uani 1 1 d . . . . .
H15 H 1.028366 0.674840 0.616376 0.089 Uiso 1 1 calc R U . . .
C7 C 0.9957(3) 1.0020(3) 0.2340(3) 0.0755(8) Uani 1 1 d . . . . .
H7 H 0.998914 1.080289 0.290805 0.091 Uiso 1 1 calc R U . . .
C32 C 0.7982(4) 0.9790(3) 0.4118(3) 0.0818(8) Uani 1 1 d . U . . .
C9 C 1.0652(3) 0.8685(3) 0.0614(3) 0.0811(9) Uani 1 1 d . . . . .
H9 H 1.114155 0.860797 0.002930 0.097 Uiso 1 1 calc R U . . .
C25 C 0.4426(3) 0.2870(3) 0.1218(4) 0.0985(12) Uani 1 1 d . . . . .
H25 H 0.347779 0.268534 0.095567 0.118 Uiso 1 1 calc R U . . .
C23 C 0.6640(4) 0.2263(3) 0.1874(3) 0.0901(10) Uani 1 1 d . . . . .
H23 H 0.720819 0.166508 0.205387 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5241(4) 0.1982(3) 0.1529(4) 0.0999(11) Uani 1 1 d . . . . .
C8 C 1.0669(3) 0.9852(3) 0.1462(3) 0.0844(9) Uani 1 1 d . . . . .
H8 H 1.117437 1.053578 0.143391 0.101 Uiso 1 1 calc R U . . .
C20 C 0.8504(3) 0.4667(4) 0.7540(3) 0.0954(11) Uani 1 1 d . . . . .
H20A H 0.836407 0.382702 0.699116 0.143 Uiso 1 1 calc R U . . .
H20B H 0.762882 0.499009 0.760444 0.143 Uiso 1 1 calc R U . . .
H20C H 0.900934 0.465997 0.830791 0.143 Uiso 1 1 calc R U . . .
C27 C 0.4605(6) 0.0733(4) 0.1505(7) 0.179(3) Uani 1 1 d . . . . .
H27A H 0.433658 0.083844 0.223942 0.268 Uiso 1 1 calc R U . . .
H27B H 0.526777 0.011874 0.140851 0.268 Uiso 1 1 calc R U . . .
H27C H 0.381039 0.045688 0.085210 0.268 Uiso 1 1 calc R U . . .
C34 C 0.6787(6) 1.0288(5) 0.5592(5) 0.1180(18) Uani 0.75 1 d . . P A 1
H34A H 0.630029 1.093169 0.535118 0.177 Uiso 0.75 1 calc R U P A 1
H34B H 0.762814 1.065588 0.616694 0.177 Uiso 0.75 1 calc R U P A 1
H34C H 0.622556 0.988162 0.594042 0.177 Uiso 0.75 1 calc R U P A 1
C2 C 0.7733(17) 1.1766(11) 0.5235(15) 0.109(5) Uani 0.25 1 d . . P B 2
H2A H 0.678187 1.172802 0.484049 0.164 Uiso 0.25 1 calc R U P B 2
H2B H 0.814947 1.260196 0.543848 0.164 Uiso 0.25 1 calc R U P B 2
H2C H 0.779982 1.154577 0.594760 0.164 Uiso 0.25 1 calc R U P B 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
O36 C1 1.202(3) . ?
O29 C28 1.320(3) . ?
O29 C30 1.439(3) . ?
N2 C21 1.424(3) . ?
N2 C3 1.505(3) . ?
N2 C1 1.371(3) . ?
N12 C1 1.402(3) . ?
N12 C4 1.367(3) . ?
N12 C11 1.387(3) . ?
O19 C16 1.376(3) . ?
O19 C20 1.403(4) . ?
O31 C28 1.188(3) . ?
O33 C32 1.296(4) . ?
O33 C34 1.417(4) . ?
C21 C22 1.377(3) . ?
C21 C26 1.372(3) . ?
C13 C3 1.521(3) . ?
C13 C14 1.378(3) . ?
C13 C18 1.384(3) . ?
C3 C28 1.554(3) . ?
C3 C4 1.509(3) . ?
C4 C5 1.367(3) . ?
O35 C32 1.218(4) . ?
O35 C2 1.477(11) . ?
C5 C6 1.458(3) . ?
C5 C32 1.453(4) . ?
C11 C6 1.404(3) . ?
C11 C10 1.388(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C6 C7 1.390(3) . ?
C16 C17 1.376(4) . ?
C16 C15 1.379(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C17 H17 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(4) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.374(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.392(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(5) . ?
C24 C27 1.526(4) . ?
C8 H8 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 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
C28 O29 C30 116.63(19) . . ?
C21 N2 C3 123.36(15) . . ?
C1 N2 C21 122.11(17) . . ?
C1 N2 C3 113.54(16) . . ?
C4 N12 C1 113.23(17) . . ?
C4 N12 C11 110.28(18) . . ?
C11 N12 C1 136.26(18) . . ?
C16 O19 C20 118.3(2) . . ?
C32 O33 C34 115.5(3) . . ?
C22 C21 N2 119.3(2) . . ?
C26 C21 N2 120.4(2) . . ?
C26 C21 C22 120.2(2) . . ?
C14 C13 C3 120.2(2) . . ?
C14 C13 C18 117.9(2) . . ?
C18 C13 C3 121.7(2) . . ?
N2 C3 C13 110.91(17) . . ?
N2 C3 C28 107.28(17) . . ?
N2 C3 C4 99.34(14) . . ?
C13 C3 C28 114.03(16) . . ?
C4 C3 C13 114.37(18) . . ?
C4 C3 C28 109.74(17) . . ?
O36 C1 N2 129.0(2) . . ?
O36 C1 N12 126.0(2) . . ?
N2 C1 N12 105.03(17) . . ?
O29 C28 C3 109.52(17) . . ?
O31 C28 O29 124.9(2) . . ?
O31 C28 C3 125.6(2) . . ?
N12 C4 C3 108.59(17) . . ?
N12 C4 C5 109.85(19) . . ?
C5 C4 C3 141.54(19) . . ?
C32 O35 C2 114.0(6) . . ?
C4 C5 C6 105.9(2) . . ?
C4 C5 C32 127.1(2) . . ?
C32 C5 C6 126.9(2) . . ?
N12 C11 C6 106.29(18) . . ?
N12 C11 C10 130.6(2) . . ?
C10 C11 C6 123.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C11 C6 C5 107.70(19) . . ?
C7 C6 C5 133.5(2) . . ?
C7 C6 C11 118.8(2) . . ?
O19 C16 C17 123.8(2) . . ?
O19 C16 C15 116.6(2) . . ?
C17 C16 C15 119.6(2) . . ?
C13 C18 H18 119.1 . . ?
C13 C18 C17 121.8(2) . . ?
C17 C18 H18 119.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.1 . . ?
C21 C26 H26 120.5 . . ?
C21 C26 C25 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C11 C10 H10 121.8 . . ?
C9 C10 C11 116.4(3) . . ?
C9 C10 H10 121.8 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.5(3) . . ?
C8 C7 H7 120.8 . . ?
O33 C32 C5 113.7(2) . . ?
O35 C32 O33 124.0(3) . . ?
O35 C32 C5 122.3(3) . . ?
C10 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C24 C25 H25 119.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C27 121.1(4) . . ?
C23 C24 C25 118.1(3) . . ?
C23 C24 C27 120.8(4) . . ?
C7 C8 C9 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O35 C2 H2A 109.5 . . ?
O35 C2 H2B 109.5 . . ?
O35 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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
N2 C21 C22 C23 175.1(2) . . . . ?
N2 C21 C26 C25 -174.7(3) . . . . ?
N2 C3 C28 O29 -61.7(2) . . . . ?
N2 C3 C28 O31 117.2(3) . . . . ?
N2 C3 C4 N12 -4.8(2) . . . . ?
N2 C3 C4 C5 173.3(3) . . . . ?
N12 C4 C5 C6 -0.1(3) . . . . ?
N12 C4 C5 C32 177.5(3) . . . . ?
N12 C11 C6 C5 0.1(3) . . . . ?
N12 C11 C6 C7 178.9(2) . . . . ?
N12 C11 C10 C9 179.7(2) . . . . ?
O19 C16 C17 C18 -179.1(3) . . . . ?
O19 C16 C15 C14 179.3(3) . . . . ?
C21 N2 C3 C13 53.1(3) . . . . ?
C21 N2 C3 C28 -72.0(2) . . . . ?
C21 N2 C3 C4 173.82(19) . . . . ?
C21 N2 C1 O36 8.3(4) . . . . ?
C21 N2 C1 N12 -172.20(19) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C21 C26 C25 C24 -0.8(5) . . . . ?
C13 C3 C28 O29 175.05(18) . . . . ?
C13 C3 C28 O31 -6.0(3) . . . . ?
C13 C3 C4 N12 113.3(2) . . . . ?
C13 C3 C4 C5 -68.6(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C13 C18 C17 C16 -0.7(4) . . . . ?
C3 N2 C21 C22 -100.8(3) . . . . ?
C3 N2 C21 C26 77.3(3) . . . . ?
C3 N2 C1 O36 177.4(2) . . . . ?
C3 N2 C1 N12 -3.2(2) . . . . ?
C3 C13 C14 C15 -175.8(2) . . . . ?
C3 C13 C18 C17 175.9(2) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C5 C32 -0.6(5) . . . . ?
C1 N2 C21 C22 67.1(3) . . . . ?
C1 N2 C21 C26 -114.7(3) . . . . ?
C1 N2 C3 C13 -115.7(2) . . . . ?
C1 N2 C3 C28 119.1(2) . . . . ?
C1 N2 C3 C4 5.0(2) . . . . ?
C1 N12 C4 C3 3.5(3) . . . . ?
C1 N12 C4 C5 -175.22(19) . . . . ?
C1 N12 C11 C6 173.7(2) . . . . ?
C1 N12 C11 C10 -6.5(4) . . . . ?
C28 C3 C4 N12 -117.09(19) . . . . ?
C28 C3 C4 C5 61.0(4) . . . . ?
C4 N12 C1 O36 179.2(2) . . . . ?
C4 N12 C1 N2 -0.3(3) . . . . ?
C4 N12 C11 C6 -0.2(3) . . . . ?
C4 N12 C11 C10 179.7(3) . . . . ?
C4 C3 C28 O29 45.3(2) . . . . ?
C4 C3 C28 O31 -135.8(3) . . . . ?
C4 C5 C6 C11 0.0(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C4 C5 C32 O33 -3.0(5) . . . . ?
C4 C5 C32 O35 179.4(3) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C11 N12 C1 O36 5.4(4) . . . . ?
C11 N12 C1 N2 -174.0(2) . . . . ?
C11 N12 C4 C3 178.92(17) . . . . ?
C11 N12 C4 C5 0.2(3) . . . . ?
C11 C6 C7 C8 1.6(4) . . . . ?
C11 C10 C9 C8 1.1(4) . . . . ?
C14 C13 C3 N2 100.4(2) . . . . ?
C14 C13 C3 C28 -138.4(2) . . . . ?
C14 C13 C3 C4 -11.0(3) . . . . ?
C14 C13 C18 C17 1.7(4) . . . . ?
C6 C5 C32 O33 174.0(3) . . . . ?
C6 C5 C32 O35 -3.6(5) . . . . ?
C6 C11 C10 C9 -0.4(4) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C18 C13 C3 N2 -73.6(3) . . . . ?
C18 C13 C3 C28 47.6(3) . . . . ?
C18 C13 C3 C4 175.0(2) . . . . ?
C18 C13 C14 C15 -1.6(4) . . . . ?
C22 C21 C26 C25 3.4(4) . . . . ?
C22 C23 C24 C25 2.7(6) . . . . ?
C22 C23 C24 C27 -176.6(4) . . . . ?
C26 C21 C22 C23 -3.0(4) . . . . ?
C26 C25 C24 C23 -2.2(6) . . . . ?
C26 C25 C24 C27 177.0(4) . . . . ?
C30 O29 C28 O31 -2.3(4) . . . . ?
C30 O29 C28 C3 176.57(18) . . . . ?
C17 C16 C15 C14 0.5(4) . . . . ?
C10 C11 C6 C5 -179.7(2) . . . . ?
C10 C11 C6 C7 -0.9(4) . . . . ?
C10 C9 C8 C7 -0.4(5) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C32 C5 C6 C11 -177.6(3) . . . . ?
C32 C5 C6 C7 3.9(5) . . . . ?
C20 O19 C16 C17 -0.9(4) . . . . ?
C20 O19 C16 C15 -179.7(3) . . . . ?
C34 O33 C32 O35 -6.0(6) . . . . ?
C34 O33 C32 C5 176.5(4) . . . . ?
C2 O35 C32 O33 -11.6(10) . . . . ?
C2 O35 C32 C5 165.7(9) . . . . ?

_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 8.353
_oxdiff_exptl_absorpt_empirical_full_min 0.251
