# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_2691_autored
_database_code_depnum_ccdc_archive 'CCDC 2503281'
loop_
_audit_author_name
_audit_author_address
'Chuanzhi Liu'
;School of Chemistry and Chemical Engineering, Shangqiu Normal University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H80 N8 O12'
_chemical_formula_sum            'C64 H80 N8 O12'
_chemical_formula_weight         1153.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   15.5644(2)
_cell_length_b                   12.04870(10)
_cell_length_c                   16.9585(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.4370(10)
_cell_angle_gamma                90
_cell_volume                     3165.93(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24667
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.2210
_cell_measurement_theta_min      4.0310
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70942
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         4.051
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  89.00   1.00    1.00    --    0.00  37.00 -30.00  108
  2  ω     20.00  72.00   1.00    1.00    --    0.00  57.00   0.00   52
  3  ω     12.00  85.00   1.00    1.00    --    0.00  57.00 150.00   73
  4  ω    -32.00   4.00   1.00    1.00    --    0.00  82.00  90.00   36
  5  ω    -20.00   7.00   1.00    1.00    --    0.00  57.00 150.00   27
  6  ω    -28.00  81.00   1.00    1.00    --    0.00  77.00  60.00  109
  7  ω    -23.00  12.00   1.00    1.00    --    0.00  57.00   0.00   35
  8  ω    -71.00 -44.00   1.00    1.00    --    0.00 -37.00 -60.00   27
  9  ω     14.00  43.00   1.00    1.00    --    0.00  -9.00 147.32   29
 10  ω     14.00  57.00   1.00    1.00    --    0.00  82.00  90.00   43
 11  ω    -16.00  19.00   1.00    1.00    --    0.00 -37.00 -60.00   35
 12  ω    -23.00  78.00   1.00    1.00    --    0.00  57.00-150.00  101
 13  ω     70.00 184.00   1.00    3.00    --   95.80  64.00 -77.87  114
 14  ω     64.00 184.00   1.00    3.00    --   95.80  79.00 -14.42  120
 15  ω     67.00  93.00   1.00    3.00    --   95.80  71.00  93.21   26
 16  ω     94.00 181.00   1.00    3.00    --   95.80  75.00 140.88   87
 17  ω     66.00  93.00   1.00    3.00    --   95.80  75.00 140.88   27
 18  ω    144.00 172.00   1.00    3.00    --   95.80  73.00-154.06   28
 19  ω    160.00 185.00   1.00    3.00    --   95.80  43.00 156.66   25
 20  ω     63.00  89.00   1.00    3.00    --   95.80  82.00 120.00   26
 21  ω     77.00 185.00   1.00    3.00    --   95.80  45.00  60.00  108
 22  ω     69.00 181.00   1.00    3.00    --   95.80  66.00-122.77  112
 23  ω     71.00  98.00   1.00    3.00    --   95.80  61.00  90.00   27
 24  ω     43.00 127.00   1.00    3.00    --   95.80 -82.00 150.00   84
 25  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 -60.00   26
 26  ω     63.00  89.00   1.00    3.00    --   95.80  82.00-120.00   26
 27  ω     99.00 125.00   1.00    3.00    --   95.80  82.00-120.00   26
 28  ω     72.00  97.00   1.00    3.00    --   95.80  61.00  60.00   25
 29  ω     63.00  90.00   1.00    3.00    --   95.80  82.00   0.00   27
 30  ω      9.00 119.00   1.00    3.00    --   95.80 -82.00 -30.00  110
 31  ω     25.00 127.00   1.00    3.00    --   95.80 -82.00 -90.00  102
 32  ω      7.00 127.00   1.00    3.00    --   95.80 -82.00  60.00  120
 33  ω    143.00 170.00   1.00    3.00    --   95.80  66.00-178.47   27
 34  ω     67.00  93.00   1.00    3.00    --   95.80  73.00-154.06   26
 35  ω     65.00  91.00   1.00    3.00    --   95.80  77.00  60.00   26
 36  ω    139.00 166.00   1.00    3.00    --   95.80  82.00  60.00   27
 37  ω    107.00 173.00   1.00    3.00    --   95.80  82.00 -30.00   66
 38  ω     63.00  90.00   1.00    3.00    --   95.80  82.00 -30.00   27
 39  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-120.00   26
 40  ω     14.00 127.00   1.00    3.00    --   95.80 -82.00-120.00  113
 41  ω     65.00  91.00   1.00    3.00    --   95.80  77.00  90.00   26
 42  ω     71.00  97.00   1.00    3.00    --   95.80  61.00 -30.00   26
 43  ω     63.00  89.00   1.00    3.00    --   95.80  82.00 -90.00   26
 44  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 -30.00   26
 45  ω     64.00  90.00   1.00    3.00    --   95.80  82.00  60.00   26
 46  ω     69.00  96.00   1.00    3.00    --   95.80  66.00-178.47   27
 47  ω     91.00 120.00   1.00    3.00    --   95.80 -82.00  90.00   29
 48  ω     12.00  80.00   1.00    3.00    --   95.80 -82.00  90.00   68
 49  ω     75.00 113.00   1.00    3.00    --   95.80  45.00 -30.00   38
 50  ω     65.00  91.00   1.00    3.00    --   95.80  77.00   0.00   26
 51  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 150.00   26
 52  ω    112.00 181.00   1.00    3.00    --   95.80  77.00 150.00   69
 53  ω     65.00  92.00   1.00    3.00    --   95.80  82.00  30.00   27
 54  ω     63.00  89.00   1.00    3.00    --   95.80  82.00  90.00   26
 55  ω     76.00 184.00   1.00    3.00    --   95.80  45.00  90.00  108
 56  ω     71.00 139.00   1.00    3.00    --   95.80  61.00-150.00   68
 57  ω     73.00 100.00   1.00    3.00    --   95.80  61.00 -90.00   27
 58  ω     71.00  98.00   1.00    3.00    --   95.80  61.00  30.00   27
 59  ω    131.00 165.00   1.00    3.00    --   95.80  77.00 105.69   34
 60  ω     65.00  92.00   1.00    3.00    --   95.80  77.00-150.00   27
 61  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-180.00   26
 62  ω     72.00 107.00   1.00    3.00    --   95.80  61.00-180.00   35
 63  ω     65.00  91.00   1.00    3.00    --   95.80  77.00  30.00   26
 64  ω    117.00 180.00   1.00    3.00    --   95.80  61.00 -60.00   63
 65  ω     72.00  99.00   1.00    3.00    --   95.80  61.00 -60.00   27
 66  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 105.69   26
 67  ω     69.00 106.00   1.00    3.00    --   95.80  65.00 -22.84   37
 68  ω     69.00  95.00   1.00    3.00    --   95.80  66.00 134.51   26
 69  ω     76.00 110.00   1.00    3.00    --   95.80  43.00 156.66   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0692877000
_diffrn_orient_matrix_UB_12      -0.0242695000
_diffrn_orient_matrix_UB_13      -0.0567714000
_diffrn_orient_matrix_UB_21      -0.0420807000
_diffrn_orient_matrix_UB_22      0.0855195000
_diffrn_orient_matrix_UB_23      -0.0591071000
_diffrn_orient_matrix_UB_31      0.0576440000
_diffrn_orient_matrix_UB_32      0.0919122000
_diffrn_orient_matrix_UB_33      0.0400309000
_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                5024
_reflns_number_total             5616
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.069
_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)+(0.0508P)²+1.5146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N4, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C3, C2, N3, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C1 \\sim C3 \\sim C2 \\sim N3 \\sim C4 \\sim C5: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C16(H16A,H16B), C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), N2(H2), N5(H5), C2(H2A), C4(H4), C12(H12), C15(H15), C27(H27),
 C28(H28), C30(H30)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.03586(7) 0.69368(12) 0.57419(7) 0.0436(3) Uani 1 1 d . . . . .
O2 O 0.15059(8) 0.57807(14) 0.43067(8) 0.0553(4) Uani 1 1 d . . . . .
O3 O 0.18948(8) 0.82326(11) 0.63820(9) 0.0513(4) Uani 1 1 d . . . . .
O4 O 0.48077(7) 0.67335(10) 0.66228(8) 0.0410(3) Uani 1 1 d . . . . .
O5 O 0.59430(7) 0.45201(10) 0.60691(7) 0.0376(3) Uani 1 1 d . . . . .
O6 O 0.34534(8) 0.35357(11) 0.52722(9) 0.0487(3) Uani 1 1 d . . . . .
C1 C -0.15658(11) 0.63539(15) 0.38404(11) 0.0402(4) Uani 1 1 d . U . . .
H1 H -0.214379 0.639288 0.360520 0.048 Uiso 1 1 calc R U . . .
N2 N 0.13335(8) 0.65138(12) 0.55033(9) 0.0355(3) Uani 1 1 d . . . . .
H2 H 0.095260 0.674107 0.581954 0.043 Uiso 1 1 calc R U . . .
N5 N 0.42736(8) 0.49234(11) 0.58541(8) 0.0325(3) Uani 1 1 d . . . . .
H5 H 0.481055 0.510498 0.600991 0.039 Uiso 1 1 calc R U . . .
N4 N 0.53772(9) 0.01385(13) 0.50990(10) 0.0436(4) Uani 1 1 d . U . . .
C3 C 0.00839(10) 0.62697(14) 0.45277(10) 0.0325(3) Uani 1 1 d . U . . .
C2 C -0.01639(11) 0.59592(15) 0.37505(10) 0.0380(4) Uani 1 1 d . U . . .
H2A H 0.027643 0.569295 0.344794 0.046 Uiso 1 1 calc R U . . .
N3 N -0.09657(9) 0.60004(14) 0.33882(9) 0.0428(3) Uani 1 1 d . U . . .
C4 C -0.14134(11) 0.66650(15) 0.46174(11) 0.0393(4) Uani 1 1 d . U . . .
H4 H -0.187499 0.689985 0.490607 0.047 Uiso 1 1 calc R U . . .
C5 C -0.05689(11) 0.66321(14) 0.49800(10) 0.0346(3) Uani 1 1 d . U . . .
C6 C -0.10550(12) 0.7166(2) 0.62280(12) 0.0540(5) Uani 1 1 d . . . . .
H6A H -0.140285 0.648709 0.628252 0.065 Uiso 1 1 calc R U . . .
H6B H -0.143701 0.774839 0.597641 0.065 Uiso 1 1 calc R U . . .
C7 C -0.06747(14) 0.7549(2) 0.70307(13) 0.0617(6) Uani 1 1 d . . . . .
H7 H -0.116622 0.765501 0.736267 0.074 Uiso 1 1 calc R U . . .
C8 C -0.0093(2) 0.6691(3) 0.74346(16) 0.1000(11) Uani 1 1 d . . . . .
H8A H -0.041186 0.599492 0.747295 0.150 Uiso 1 1 calc R U . . .
H8B H 0.011254 0.694897 0.796744 0.150 Uiso 1 1 calc R U . . .
H8C H 0.040144 0.656765 0.712800 0.150 Uiso 1 1 calc R U . . .
C9 C -0.0240(2) 0.8658(3) 0.6979(2) 0.1012(11) Uani 1 1 d . . . . .
H9A H 0.023118 0.859661 0.663701 0.152 Uiso 1 1 calc R U . . .
H9B H -0.000657 0.889325 0.751016 0.152 Uiso 1 1 calc R U . . .
H9C H -0.066033 0.920663 0.675749 0.152 Uiso 1 1 calc R U . . .
C10 C 0.22211(10) 0.65435(14) 0.58002(10) 0.0347(4) Uani 1 1 d . . . . .
C11 C 0.25098(11) 0.74623(15) 0.62487(11) 0.0381(4) Uani 1 1 d . . . . .
C12 C 0.33734(11) 0.75345(15) 0.65371(11) 0.0401(4) Uani 1 1 d . . . . .
H12 H 0.357446 0.816025 0.684168 0.048 Uiso 1 1 calc R U . . .
C13 C 0.39403(10) 0.66982(15) 0.63820(10) 0.0348(4) Uani 1 1 d . . . . .
C14 C 0.36500(10) 0.57466(14) 0.59600(10) 0.0320(4) Uani 1 1 d . . . . .
C15 C 0.27890(10) 0.56884(14) 0.56675(10) 0.0327(4) Uani 1 1 d . . . . .
H15 H 0.258448 0.505575 0.537243 0.039 Uiso 1 1 calc R U . . .
C16 C 0.21632(13) 0.92637(16) 0.67520(13) 0.0480(5) Uani 1 1 d . . . . .
H16A H 0.258532 0.910601 0.721245 0.058 Uiso 1 1 calc R U . . .
H16B H 0.165603 0.962483 0.695334 0.058 Uiso 1 1 calc R U . . .
C17 C 0.25646(15) 1.00585(19) 0.62082(15) 0.0610(6) Uani 1 1 d . . . . .
H17 H 0.310566 0.971365 0.604725 0.073 Uiso 1 1 calc R U . . .
C18 C 0.1976(2) 1.0302(3) 0.54650(18) 0.0939(10) Uani 1 1 d . . . . .
H18A H 0.184635 0.961014 0.517417 0.141 Uiso 1 1 calc R U . . .
H18B H 0.226286 1.082026 0.512976 0.141 Uiso 1 1 calc R U . . .
H18C H 0.143812 1.063370 0.561043 0.141 Uiso 1 1 calc R U . . .
C19 C 0.28082(19) 1.1115(2) 0.6668(2) 0.0837(8) Uani 1 1 d . . . . .
H19A H 0.228930 1.144691 0.685433 0.125 Uiso 1 1 calc R U . . .
H19B H 0.307152 1.164209 0.632192 0.125 Uiso 1 1 calc R U . . .
H19C H 0.322074 1.093743 0.712311 0.125 Uiso 1 1 calc R U . . .
C20 C 0.51743(12) 0.78151(16) 0.67925(12) 0.0424(4) Uani 1 1 d . . . . .
H20A H 0.496205 0.811714 0.728109 0.051 Uiso 1 1 calc R U . . .
H20B H 0.500255 0.833020 0.635066 0.051 Uiso 1 1 calc R U . . .
C21 C 0.61444(12) 0.77019(17) 0.68989(12) 0.0455(5) Uani 1 1 d . . . . .
H21 H 0.632801 0.726647 0.644173 0.055 Uiso 1 1 calc R U . . .
C22 C 0.64433(14) 0.7081(2) 0.76578(13) 0.0596(6) Uani 1 1 d . . . . .
H22A H 0.633704 0.753890 0.811634 0.089 Uiso 1 1 calc R U . . .
H22B H 0.706195 0.692283 0.766922 0.089 Uiso 1 1 calc R U . . .
H22C H 0.612337 0.638270 0.767632 0.089 Uiso 1 1 calc R U . . .
C23 C 0.65582(15) 0.8843(2) 0.68859(18) 0.0709(7) Uani 1 1 d . . . . .
H23A H 0.634071 0.923361 0.640056 0.106 Uiso 1 1 calc R U . . .
H23B H 0.718612 0.876299 0.690078 0.106 Uiso 1 1 calc R U . . .
H23C H 0.641474 0.926928 0.734790 0.106 Uiso 1 1 calc R U . . .
C24 C 0.41578(10) 0.38920(14) 0.55454(10) 0.0342(4) Uani 1 1 d . . . . .
C25 C 0.49458(11) 0.31556(14) 0.55614(10) 0.0327(4) Uani 1 1 d . . . . .
C26 C 0.58004(11) 0.34585(14) 0.58189(10) 0.0326(4) Uani 1 1 d . . . . .
C27 C 0.64722(11) 0.26887(15) 0.58116(11) 0.0388(4) Uani 1 1 d . . . . .
H27 H 0.704820 0.290591 0.597597 0.047 Uiso 1 1 calc R U . . .
C28 C 0.62989(12) 0.16182(15) 0.55667(11) 0.0423(4) Uani 1 1 d . . . . .
H28 H 0.675798 0.109895 0.556405 0.051 Uiso 1 1 calc R U . . .
C29 C 0.54701(12) 0.12886(15) 0.53254(11) 0.0393(4) Uani 1 1 d . U . . .
C30 C 0.47965(11) 0.20623(15) 0.53165(10) 0.0367(4) Uani 1 1 d . . . . .
H30 H 0.422577 0.183657 0.513971 0.044 Uiso 1 1 calc R U . . .
C31 C 0.67905(11) 0.48064(17) 0.64139(13) 0.0466(5) Uani 1 1 d . . . . .
H31A H 0.721145 0.465609 0.603258 0.070 Uiso 1 1 calc R U . . .
H31B H 0.693261 0.436234 0.689267 0.070 Uiso 1 1 calc R U . . .
H31C H 0.680691 0.559633 0.655207 0.070 Uiso 1 1 calc R U . . .
C32 C 0.10348(10) 0.61632(15) 0.47736(10) 0.0346(4) 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
O1 C5 1.353(2) . ?
O1 C6 1.449(2) . ?
O2 C32 1.219(2) . ?
O3 C11 1.367(2) . ?
O3 C16 1.436(2) . ?
O4 C13 1.3736(19) . ?
O4 C20 1.441(2) . ?
O5 C26 1.359(2) . ?
O5 C31 1.433(2) . ?
O6 C24 1.227(2) . ?
C1 H1 0.9500 . ?
C1 N3 1.333(2) . ?
C1 C4 1.369(3) . ?
N2 H2 0.8800 . ?
N2 C10 1.425(2) . ?
N2 C32 1.348(2) . ?
N5 H5 0.8800 . ?
N5 C14 1.411(2) . ?
N5 C24 1.354(2) . ?
N4 N4 1.236(3) 3_656 ?
N4 C29 1.442(2) . ?
C3 C2 1.389(2) . ?
C3 C5 1.400(2) . ?
C3 C32 1.505(2) . ?
C2 H2A 0.9500 . ?
C2 N3 1.339(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.505(3) . ?
C7 H7 1.0000 . ?
C7 C8 1.497(4) . ?
C7 C9 1.504(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.393(2) . ?
C10 C15 1.390(2) . ?
C11 C12 1.389(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(2) . ?
C13 C14 1.403(2) . ?
C14 C15 1.386(2) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.506(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.515(4) . ?
C17 C19 1.522(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.510(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.523(3) . ?
C21 C23 1.520(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.512(2) . ?
C25 C26 1.408(2) . ?
C25 C30 1.394(2) . ?
C26 C27 1.399(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.374(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 C30 1.402(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C5 O1 C6 117.94(14) . . ?
C11 O3 C16 118.70(14) . . ?
C13 O4 C20 116.54(13) . . ?
C26 O5 C31 118.06(13) . . ?
N3 C1 H1 117.5 . . ?
N3 C1 C4 125.04(16) . . ?
C4 C1 H1 117.5 . . ?
C10 N2 H2 117.6 . . ?
C32 N2 H2 117.6 . . ?
C32 N2 C10 124.80(14) . . ?
C14 N5 H5 115.6 . . ?
C24 N5 H5 115.6 . . ?
C24 N5 C14 128.79(14) . . ?
N4 N4 C29 113.61(19) 3_656 . ?
C2 C3 C5 116.95(15) . . ?
C2 C3 C32 114.68(15) . . ?
C5 C3 C32 128.37(15) . . ?
C3 C2 H2A 117.0 . . ?
N3 C2 C3 126.04(17) . . ?
N3 C2 H2A 117.0 . . ?
C1 N3 C2 114.92(16) . . ?
C1 C4 H4 120.5 . . ?
C1 C4 C5 119.05(17) . . ?
C5 C4 H4 120.5 . . ?
O1 C5 C3 119.03(14) . . ?
O1 C5 C4 123.00(16) . . ?
C4 C5 C3 117.97(16) . . ?
O1 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
O1 C6 C7 108.78(16) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
C6 C7 H7 107.0 . . ?
C8 C7 C6 111.8(2) . . ?
C8 C7 H7 107.0 . . ?
C8 C7 C9 112.6(3) . . ?
C9 C7 C6 111.2(2) . . ?
C9 C7 H7 107.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 N2 117.67(15) . . ?
C15 C10 N2 122.29(15) . . ?
C15 C10 C11 120.03(15) . . ?
O3 C11 C10 115.79(15) . . ?
O3 C11 C12 124.65(16) . . ?
C12 C11 C10 119.56(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.12(16) . . ?
C13 C12 H12 119.9 . . ?
O4 C13 C12 123.27(15) . . ?
O4 C13 C14 115.89(14) . . ?
C12 C13 C14 120.84(15) . . ?
C13 C14 N5 116.56(14) . . ?
C15 C14 N5 124.91(15) . . ?
C15 C14 C13 118.52(15) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.85(16) . . ?
C14 C15 H15 119.6 . . ?
O3 C16 H16A 108.8 . . ?
O3 C16 H16B 108.8 . . ?
O3 C16 C17 113.77(18) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 112.3(2) . . ?
C16 C17 C19 108.4(2) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 111.4(2) . . ?
C19 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 110.0 . . ?
O4 C20 H20B 110.0 . . ?
O4 C20 C21 108.35(15) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C20 C21 H21 108.1 . . ?
C20 C21 C22 111.56(18) . . ?
C20 C21 C23 109.69(17) . . ?
C22 C21 H21 108.1 . . ?
C23 C21 H21 108.1 . . ?
C23 C21 C22 111.14(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 N5 123.29(16) . . ?
O6 C24 C25 119.72(15) . . ?
N5 C24 C25 116.98(14) . . ?
C26 C25 C24 126.46(15) . . ?
C30 C25 C24 115.93(15) . . ?
C30 C25 C26 117.58(15) . . ?
O5 C26 C25 117.52(14) . . ?
O5 C26 C27 121.79(15) . . ?
C27 C26 C25 120.69(16) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.98(17) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.87(17) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 N4 115.13(16) . . ?
C28 C29 C30 119.40(17) . . ?
C30 C29 N4 125.47(17) . . ?
C25 C30 C29 121.45(16) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 N2 122.56(15) . . ?
O2 C32 C3 119.24(15) . . ?
N2 C32 C3 118.20(15) . . ?

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 C6 C7 C8 -59.7(3) . . . . ?
O1 C6 C7 C9 67.0(3) . . . . ?
O3 C11 C12 C13 178.63(18) . . . . ?
O3 C16 C17 C18 55.7(2) . . . . ?
O3 C16 C17 C19 179.32(17) . . . . ?
O4 C13 C14 N5 2.0(2) . . . . ?
O4 C13 C14 C15 -176.83(15) . . . . ?
O4 C20 C21 C22 -69.6(2) . . . . ?
O4 C20 C21 C23 166.79(18) . . . . ?
O5 C26 C27 C28 178.92(16) . . . . ?
O6 C24 C25 C26 176.74(17) . . . . ?
O6 C24 C25 C30 -5.2(2) . . . . ?
C1 C4 C5 O1 179.21(17) . . . . ?
C1 C4 C5 C3 -0.6(3) . . . . ?
N2 C10 C11 O3 2.2(2) . . . . ?
N2 C10 C11 C12 -178.82(17) . . . . ?
N2 C10 C15 C14 179.56(16) . . . . ?
N5 C14 C15 C10 -179.83(16) . . . . ?
N5 C24 C25 C26 -4.4(3) . . . . ?
N5 C24 C25 C30 173.61(15) . . . . ?
N4 N4 C29 C28 178.6(2) 3_656 . . . ?
N4 N4 C29 C30 -1.4(3) 3_656 . . . ?
N4 C29 C30 C25 178.72(17) . . . . ?
C3 C2 N3 C1 -1.5(3) . . . . ?
C2 C3 C5 O1 179.61(15) . . . . ?
C2 C3 C5 C4 -0.6(2) . . . . ?
C2 C3 C32 O2 -3.1(2) . . . . ?
C2 C3 C32 N2 175.93(16) . . . . ?
N3 C1 C4 C5 0.8(3) . . . . ?
C4 C1 N3 C2 0.2(3) . . . . ?
C5 O1 C6 C7 -176.79(18) . . . . ?
C5 C3 C2 N3 1.8(3) . . . . ?
C5 C3 C32 O2 176.61(18) . . . . ?
C5 C3 C32 N2 -4.4(3) . . . . ?
C6 O1 C5 C3 -171.90(17) . . . . ?
C6 O1 C5 C4 8.3(3) . . . . ?
C10 N2 C32 O2 3.8(3) . . . . ?
C10 N2 C32 C3 -175.18(15) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 O3 C16 C17 75.5(2) . . . . ?
C11 C10 C15 C14 -1.6(3) . . . . ?
C11 C12 C13 O4 177.49(17) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C12 C13 C14 N5 -178.00(16) . . . . ?
C12 C13 C14 C15 3.2(3) . . . . ?
C13 O4 C20 C21 -169.82(15) . . . . ?
C13 C14 C15 C10 -1.1(3) . . . . ?
C14 N5 C24 O6 3.2(3) . . . . ?
C14 N5 C24 C25 -175.62(15) . . . . ?
C15 C10 C11 O3 -176.69(16) . . . . ?
C15 C10 C11 C12 2.3(3) . . . . ?
C16 O3 C11 C10 -172.20(17) . . . . ?
C16 O3 C11 C12 8.9(3) . . . . ?
C20 O4 C13 C12 -21.7(2) . . . . ?
C20 O4 C13 C14 158.34(16) . . . . ?
C24 N5 C14 C13 172.73(16) . . . . ?
C24 N5 C14 C15 -8.5(3) . . . . ?
C24 C25 C26 O5 -1.0(2) . . . . ?
C24 C25 C26 C27 179.23(16) . . . . ?
C24 C25 C30 C29 -178.17(16) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C26 C25 C30 C29 0.0(2) . . . . ?
C26 C27 C28 C29 0.1(3) . . . . ?
C27 C28 C29 N4 -178.80(17) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C30 C25 C26 O5 -179.01(15) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
C31 O5 C26 C25 173.24(16) . . . . ?
C31 O5 C26 C27 -7.0(2) . . . . ?
C32 N2 C10 C11 139.20(18) . . . . ?
C32 N2 C10 C15 -41.9(3) . . . . ?
C32 C3 C2 N3 -178.52(17) . . . . ?
C32 C3 C5 O1 -0.1(3) . . . . ?
C32 C3 C5 C4 179.72(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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.749
####################################################################### 
# 
# 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_230414_zwj_128
_database_code_depnum_ccdc_archive 'CCDC 2503282'
loop_
_audit_author_name
_audit_author_address
'Chuanzhi Liu'
;School of Chemistry and Chemical Engineering, Shangqiu Normal University
China
;
_audit_update_record             
;
2025-11-17 deposited with the CCDC.	2026-04-29 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H90 N10 O12 Se2'
_chemical_formula_sum            'C72 H90 N10 O12 Se2'
_chemical_formula_weight         1445.45
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 '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                   12.311(2)
_cell_length_b                   13.452(2)
_cell_length_c                   14.199(2)
_cell_angle_alpha                94.632(5)
_cell_angle_beta                 113.655(5)
_cell_angle_gamma                111.398(5)
_cell_volume                     1933.0(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.639
_cell_measurement_theta_min      3.602
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.8767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35554
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.747
_diffrn_reflns_theta_min         3.185
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7347
_reflns_number_total             8620
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.067
_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)+(0.0767P)²+0.6827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C8 \\sim C7-C8A
 with sigma of 0.02
 C10-C9 \\sim C10A-C9A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C7-C10 \\sim C7-C10A
 with sigma of 0.04
 C7-C9 \\sim C7-C9A
 with sigma of 0.04
 O2-C11 \\sim O2A-C11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C8A \\sim C9A \\sim C10A: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C11 \\sim O2 \\sim O2A: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(O2A)=1-FVAR(2)
 Sof(O2)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C19(H19), C23(H23), C34(H34), C8(H8), C8A(H8A)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7AA,H7AB), C7(H7BC,H7BD), C18(H18A,H18B), C22(H22A,H22B), C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), C1(H1), C4(H4A), C13(H13), C16(H16), C28(H28), C30(H30),
 C31(H31)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F)
;
_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
Se1 Se 1.37330(2) 1.44518(2) 0.35076(2) 0.04575(11) Uani 1 1 d . . . . .
O1 O 1.19013(15) 1.03091(11) 0.51118(11) 0.0428(4) Uani 1 1 d . . . . .
O3 O 1.13745(13) 0.74180(12) 0.33837(13) 0.0429(4) Uani 1 1 d . . . . .
O4 O 0.71739(13) 0.41205(10) 0.17029(13) 0.0407(3) Uani 1 1 d . . . . .
O5 O 0.53984(13) 0.66166(11) 0.21802(14) 0.0465(4) Uani 1 1 d . . . . .
O6 O 0.39677(12) 0.33159(10) 0.06304(12) 0.0388(3) Uani 1 1 d . . . . .
N1 N 1.39881(19) 1.39051(14) 0.46560(14) 0.0447(4) Uani 1 1 d . . . . .
N2 N 1.23733(18) 1.31845(14) 0.26086(14) 0.0437(4) Uani 1 1 d . . . . .
N3 N 1.01498(16) 0.86911(12) 0.33449(13) 0.0359(4) Uani 1 1 d . . . . .
H3 H 1.069583 0.891715 0.403282 0.043 Uiso 1 1 calc R U . . .
N4 N 0.59110(14) 0.53256(12) 0.15696(13) 0.0318(3) Uani 1 1 d . . . . .
H4 H 0.555798 0.464845 0.116562 0.038 Uiso 1 1 calc R U . . .
N5 N 0.06018(14) 0.52723(13) 0.03344(12) 0.0300(3) Uani 1 1 d . . . . .
C1 C 1.29684(19) 1.21453(15) 0.49851(15) 0.0355(4) Uani 1 1 d . . . . .
H1 H 1.351934 1.241234 0.573443 0.043 Uiso 1 1 calc R U . . .
C2 C 1.30838(19) 1.28619(15) 0.43128(16) 0.0346(4) Uani 1 1 d . . . . .
C3 C 1.22032(19) 1.24667(15) 0.31830(15) 0.0342(4) Uani 1 1 d . . . . .
C4 C 1.1234(2) 1.13394(16) 0.27561(16) 0.0380(4) Uani 1 1 d . . . . .
H4A H 1.063313 1.107258 0.201570 0.046 Uiso 1 1 calc R U . . .
C5 C 1.11589(17) 1.06429(14) 0.33948(15) 0.0322(4) Uani 1 1 d . . . . .
C6 C 1.20519(17) 1.10658(14) 0.45360(15) 0.0308(4) Uani 1 1 d . . . . .
C7 C 1.2727(2) 1.06645(16) 0.62438(16) 0.0404(5) Uani 1 1 d D U . . .
H7AA H 1.264608 1.130485 0.655214 0.049 Uiso 0.594(9) 1 calc R U P A 1
H7AB H 1.365669 1.090937 0.639626 0.049 Uiso 0.594(9) 1 calc R U P A 1
H7BC H 1.237940 1.104362 0.659449 0.049 Uiso 0.406(9) 1 calc R U P A 2
H7BD H 1.362967 1.119357 0.641331 0.049 Uiso 0.406(9) 1 calc R U P A 2
C11 C 1.0119(2) 0.94612(16) 0.28250(17) 0.0412(5) Uani 1 1 d D U . . .
C12 C 0.93743(18) 0.75253(14) 0.28877(15) 0.0316(4) Uani 1 1 d . . . . .
C13 C 0.80112(17) 0.70403(14) 0.24438(15) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.756485 0.749221 0.241439 0.038 Uiso 1 1 calc R U . . .
C14 C 0.72941(16) 0.58971(14) 0.20416(15) 0.0295(4) Uani 1 1 d . . . . .
C15 C 0.79675(17) 0.52400(14) 0.20898(16) 0.0323(4) Uani 1 1 d . . . . .
C16 C 0.93273(18) 0.57183(15) 0.25162(17) 0.0355(4) Uani 1 1 d . . . . .
H16 H 0.977417 0.526928 0.253248 0.043 Uiso 1 1 calc R U . . .
C17 C 1.00340(17) 0.68677(15) 0.29217(16) 0.0328(4) Uani 1 1 d . . . . .
C18 C 1.2086(2) 0.68652(19) 0.3181(2) 0.0490(6) Uani 1 1 d . . . . .
H18A H 1.165141 0.647758 0.241467 0.059 Uiso 1 1 calc R U . . .
H18B H 1.213279 0.631543 0.360086 0.059 Uiso 1 1 calc R U . . .
C19 C 1.3461(2) 0.7765(2) 0.3516(2) 0.0621(7) Uani 1 1 d . . . . .
H19 H 1.395707 0.740721 0.332831 0.074 Uiso 1 1 calc R U . . .
C20 C 1.4201(3) 0.8282(3) 0.4696(3) 0.0815(10) Uani 1 1 d . . . . .
H20A H 1.373997 0.864586 0.490304 0.122 Uiso 1 1 calc R U . . .
H20B H 1.509113 0.883169 0.488530 0.122 Uiso 1 1 calc R U . . .
H20C H 1.425461 0.770788 0.507067 0.122 Uiso 1 1 calc R U . . .
C21 C 1.3401(4) 0.8641(4) 0.2907(4) 0.0986(13) Uani 1 1 d . . . . .
H21A H 1.293168 0.828718 0.213856 0.148 Uiso 1 1 calc R U . . .
H21B H 1.429772 0.918276 0.310247 0.148 Uiso 1 1 calc R U . . .
H21C H 1.293578 0.901844 0.308777 0.148 Uiso 1 1 calc R U . . .
C22 C 0.7768(2) 0.33693(15) 0.19158(17) 0.0373(4) Uani 1 1 d . . . . .
H22A H 0.716614 0.269364 0.199546 0.045 Uiso 1 1 calc R U . . .
H22B H 0.859524 0.372090 0.259657 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8064(2) 0.30511(17) 0.10376(18) 0.0411(5) Uani 1 1 d . . . . .
H23 H 0.852384 0.374165 0.087038 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6790(3) 0.2303(2) 0.0030(2) 0.0547(6) Uani 1 1 d . . . . .
H24A H 0.700134 0.209260 -0.052877 0.082 Uiso 1 1 calc R U . . .
H24B H 0.624588 0.270017 -0.021440 0.082 Uiso 1 1 calc R U . . .
H24C H 0.630638 0.163488 0.018766 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8990(3) 0.2495(2) 0.1423(3) 0.0592(7) Uani 1 1 d . . . . .
H25A H 0.855101 0.181156 0.158478 0.089 Uiso 1 1 calc R U . . .
H25B H 0.979447 0.299877 0.206740 0.089 Uiso 1 1 calc R U . . .
H25C H 0.921625 0.231812 0.086386 0.089 Uiso 1 1 calc R U . . .
C26 C 0.50605(17) 0.56882(14) 0.16603(14) 0.0295(4) Uani 1 1 d . . . . .
C27 C 0.36211(16) 0.48810(13) 0.10449(14) 0.0270(3) Uani 1 1 d . . . . .
C28 C 0.27348(17) 0.53233(14) 0.09721(14) 0.0278(3) Uani 1 1 d . . . . .
H28 H 0.306726 0.607373 0.134168 0.033 Uiso 1 1 calc R U . . .
C29 C 0.13827(17) 0.47003(15) 0.03765(14) 0.0284(3) Uani 1 1 d . . . . .
C30 C 0.08852(17) 0.35846(15) -0.01522(15) 0.0315(4) Uani 1 1 d . . . . .
H30 H -0.003771 0.315347 -0.057242 0.038 Uiso 1 1 calc R U . . .
C31 C 0.17302(17) 0.31165(15) -0.00626(15) 0.0322(4) Uani 1 1 d . . . . .
H31 H 0.138732 0.235525 -0.040470 0.039 Uiso 1 1 calc R U . . .
C32 C 0.30965(17) 0.37519(14) 0.05299(14) 0.0291(4) Uani 1 1 d . . . . .
C33 C 0.3506(2) 0.21301(15) 0.03018(18) 0.0395(5) Uani 1 1 d . . . . .
H33A H 0.421215 0.197178 0.025860 0.047 Uiso 1 1 calc R U . . .
H33B H 0.274099 0.182947 -0.041903 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3108(2) 0.15514(18) 0.1063(2) 0.0458(5) Uani 1 1 d . . . . .
H34 H 0.242909 0.175086 0.112701 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2483(4) 0.0298(2) 0.0595(3) 0.0800(10) Uani 1 1 d . . . . .
H35A H 0.316079 0.007136 0.061221 0.120 Uiso 1 1 calc R U . . .
H35B H 0.180184 0.009792 -0.014382 0.120 Uiso 1 1 calc R U . . .
H35C H 0.208495 -0.007949 0.101759 0.120 Uiso 1 1 calc R U . . .
C36 C 0.4269(3) 0.1917(3) 0.2169(2) 0.0680(8) Uani 1 1 d . . . . .
H36A H 0.397875 0.152045 0.263632 0.102 Uiso 1 1 calc R U . . .
H36B H 0.461741 0.271580 0.246304 0.102 Uiso 1 1 calc R U . . .
H36C H 0.495985 0.175046 0.212153 0.102 Uiso 1 1 calc R U . . .
O2 O 0.9185(8) 0.9253(3) 0.1943(4) 0.0720(19) Uani 0.78(2) 1 d D U P B 1
C8 C 1.2362(6) 0.9757(4) 0.6758(4) 0.0429(12) Uani 0.594(9) 1 d D U P A 1
H8 H 1.145312 0.954125 0.667452 0.052 Uiso 0.594(9) 1 calc R U P A 1
C9 C 1.2480(8) 0.8761(4) 0.6280(4) 0.071(2) Uani 0.594(9) 1 d D U P A 1
H9A H 1.185199 0.847147 0.551834 0.107 Uiso 0.594(9) 1 calc R U P A 1
H9B H 1.228716 0.818225 0.664464 0.107 Uiso 0.594(9) 1 calc R U P A 1
H9C H 1.337721 0.899423 0.637139 0.107 Uiso 0.594(9) 1 calc R U P A 1
C10 C 1.3387(17) 1.0180(12) 0.7942(6) 0.073(4) Uani 0.594(9) 1 d D U P A 1
H10A H 1.425808 1.033165 0.800367 0.109 Uiso 0.594(9) 1 calc R U P A 1
H10B H 1.315137 0.961705 0.831138 0.109 Uiso 0.594(9) 1 calc R U P A 1
H10C H 1.340693 1.086268 0.826489 0.109 Uiso 0.594(9) 1 calc R U P A 1
O2A O 0.972(3) 0.9194(11) 0.1832(8) 0.061(4) Uani 0.22(2) 1 d D U P B 2
C8A C 1.2757(8) 0.9658(6) 0.6653(6) 0.0398(17) Uani 0.406(9) 1 d D U P A 2
H8A H 1.334105 0.942653 0.645727 0.048 Uiso 0.406(9) 1 calc R U P A 2
C9A C 1.1448(8) 0.8679(5) 0.6212(5) 0.065(3) Uani 0.406(9) 1 d D U P A 2
H9AA H 1.081807 0.891027 0.629981 0.097 Uiso 0.406(9) 1 calc R U P A 2
H9AB H 1.153477 0.811541 0.659390 0.097 Uiso 0.406(9) 1 calc R U P A 2
H9AC H 1.113165 0.837060 0.545214 0.097 Uiso 0.406(9) 1 calc R U P A 2
C10A C 1.341(2) 1.0053(18) 0.7864(10) 0.078(6) Uani 0.406(9) 1 d D U P A 2
H10D H 1.418867 1.076302 0.811248 0.117 Uiso 0.406(9) 1 calc R U P A 2
H10E H 1.367666 0.950461 0.817467 0.117 Uiso 0.406(9) 1 calc R U P A 2
H10F H 1.278685 1.014767 0.808395 0.117 Uiso 0.406(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 N1 1.8028(18) . ?
Se1 N2 1.7859(18) . ?
O1 C6 1.363(2) . ?
O1 C7 1.434(2) . ?
O3 C17 1.365(2) . ?
O3 C18 1.431(3) . ?
O4 C15 1.373(2) . ?
O4 C22 1.435(2) . ?
O5 C26 1.226(2) . ?
O6 C32 1.365(2) . ?
O6 C33 1.446(2) . ?
N1 C2 1.327(2) . ?
N2 C3 1.326(3) . ?
N3 H3 0.8800 . ?
N3 C11 1.323(3) . ?
N3 C12 1.428(2) . ?
N4 H4 0.8800 . ?
N4 C14 1.409(2) . ?
N4 C26 1.350(2) . ?
N5 N5 1.265(3) 2_565 ?
N5 C29 1.422(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.421(3) . ?
C1 C6 1.366(2) . ?
C2 C3 1.441(3) . ?
C3 C4 1.429(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.360(3) . ?
C5 C6 1.457(3) . ?
C5 C11 1.515(2) . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 C8 1.494(5) . ?
C7 C8A 1.524(7) . ?
C11 O2 1.233(4) . ?
C11 O2A 1.260(11) . ?
C12 C13 1.387(3) . ?
C12 C17 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C14 C15 1.404(2) . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.498(4) . ?
C19 C21 1.524(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.528(3) . ?
C23 C25 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.511(2) . ?
C27 C28 1.396(2) . ?
C27 C32 1.409(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(2) . ?
C29 C30 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.371(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.530(3) . ?
C34 C36 1.521(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.534(7) . ?
C8 C10 1.536(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8A H8A 1.0000 . ?
C8A C9A 1.494(9) . ?
C8A C10A 1.521(12) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 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
N2 Se1 N1 93.60(8) . . ?
C6 O1 C7 118.60(14) . . ?
C17 O3 C18 118.58(15) . . ?
C15 O4 C22 118.98(15) . . ?
C32 O6 C33 120.16(14) . . ?
C2 N1 Se1 106.90(14) . . ?
C3 N2 Se1 106.91(13) . . ?
C11 N3 H3 117.1 . . ?
C11 N3 C12 125.71(17) . . ?
C12 N3 H3 117.1 . . ?
C14 N4 H4 116.0 . . ?
C26 N4 H4 116.0 . . ?
C26 N4 C14 128.03(14) . . ?
N5 N5 C29 113.96(19) 2_565 . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
C6 C1 C2 118.88(17) . . ?
N1 C2 C1 123.86(18) . . ?
N1 C2 C3 115.81(18) . . ?
C1 C2 C3 120.33(16) . . ?
N2 C3 C2 116.77(17) . . ?
N2 C3 C4 124.59(18) . . ?
C4 C3 C2 118.63(17) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 120.94(17) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C6 119.33(16) . . ?
C4 C5 C11 115.08(17) . . ?
C6 C5 C11 125.59(17) . . ?
O1 C6 C1 123.04(17) . . ?
O1 C6 C5 115.16(15) . . ?
C1 C6 C5 121.80(17) . . ?
O1 C7 H7AA 109.3 . . ?
O1 C7 H7AB 109.3 . . ?
O1 C7 H7BC 109.9 . . ?
O1 C7 H7BD 109.9 . . ?
O1 C7 C8 111.5(3) . . ?
O1 C7 C8A 109.1(3) . . ?
H7AA C7 H7AB 108.0 . . ?
H7BC C7 H7BD 108.3 . . ?
C8 C7 H7AA 109.3 . . ?
C8 C7 H7AB 109.3 . . ?
C8A C7 H7BC 109.9 . . ?
C8A C7 H7BD 109.9 . . ?
N3 C11 C5 118.55(17) . . ?
O2 C11 N3 120.8(3) . . ?
O2 C11 C5 120.1(3) . . ?
O2A C11 N3 118.6(8) . . ?
O2A C11 C5 114.8(6) . . ?
C13 C12 N3 122.16(16) . . ?
C13 C12 C17 120.06(16) . . ?
C17 C12 N3 117.76(16) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.42(16) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 N4 124.83(16) . . ?
C13 C14 C15 119.14(16) . . ?
C15 C14 N4 116.03(15) . . ?
O4 C15 C14 114.60(15) . . ?
O4 C15 C16 124.55(16) . . ?
C16 C15 C14 120.85(16) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.30(17) . . ?
C17 C16 H16 120.3 . . ?
O3 C17 C12 115.80(16) . . ?
O3 C17 C16 123.97(17) . . ?
C12 C17 C16 120.21(16) . . ?
O3 C18 H18A 110.5 . . ?
O3 C18 H18B 110.5 . . ?
O3 C18 C19 106.06(18) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C18 C19 H19 107.6 . . ?
C18 C19 C21 111.1(3) . . ?
C20 C19 C18 111.8(3) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 110.9(3) . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 H22A 109.3 . . ?
O4 C22 H22B 109.3 . . ?
O4 C22 C23 111.78(18) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23 108.3 . . ?
C22 C23 C24 110.55(19) . . ?
C22 C23 C25 109.4(2) . . ?
C24 C23 H23 108.3 . . ?
C24 C23 C25 111.8(2) . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 N4 123.71(16) . . ?
O5 C26 C27 120.59(16) . . ?
N4 C26 C27 115.68(15) . . ?
C28 C27 C26 115.46(15) . . ?
C28 C27 C32 117.65(15) . . ?
C32 C27 C26 126.88(16) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.01(16) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 N5 115.89(16) . . ?
C28 C29 C30 119.23(16) . . ?
C30 C29 N5 124.86(16) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.04(16) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.56(16) . . ?
C32 C31 H31 119.7 . . ?
O6 C32 C27 117.38(15) . . ?
O6 C32 C31 122.18(15) . . ?
C31 C32 C27 120.44(16) . . ?
O6 C33 H33A 109.1 . . ?
O6 C33 H33B 109.1 . . ?
O6 C33 C34 112.37(17) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34 108.1 . . ?
C33 C34 C35 109.2(2) . . ?
C33 C34 C36 111.7(2) . . ?
C35 C34 H34 108.1 . . ?
C36 C34 H34 108.1 . . ?
C36 C34 C35 111.4(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C8 H8 111.1 . . ?
C7 C8 C9 109.5(4) . . ?
C7 C8 C10 107.4(6) . . ?
C9 C8 H8 111.1 . . ?
C9 C8 C10 106.6(9) . . ?
C10 C8 H8 111.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8A H8A 107.8 . . ?
C9A C8A C7 114.9(6) . . ?
C9A C8A H8A 107.8 . . ?
C9A C8A C10A 112.0(10) . . ?
C10A C8A C7 106.2(10) . . ?
C10A C8A H8A 107.8 . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8A C10A H10D 109.5 . . ?
C8A C10A H10E 109.5 . . ?
C8A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 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
Se1 N1 C2 C1 179.58(17) . . . . ?
Se1 N1 C2 C3 0.6(2) . . . . ?
Se1 N2 C3 C2 0.7(2) . . . . ?
Se1 N2 C3 C4 -178.08(17) . . . . ?
O1 C7 C8 C9 58.8(6) . . . . ?
O1 C7 C8 C10 174.2(9) . . . . ?
O1 C7 C8A C9A -44.5(8) . . . . ?
O1 C7 C8A C10A -168.9(12) . . . . ?
O3 C18 C19 C20 66.5(3) . . . . ?
O3 C18 C19 C21 -58.0(3) . . . . ?
O4 C15 C16 C17 -177.62(19) . . . . ?
O4 C22 C23 C24 -70.4(2) . . . . ?
O4 C22 C23 C25 166.05(18) . . . . ?
O5 C26 C27 C28 10.1(3) . . . . ?
O5 C26 C27 C32 -171.2(2) . . . . ?
O6 C33 C34 C35 173.4(2) . . . . ?
O6 C33 C34 C36 -62.9(2) . . . . ?
N1 Se1 N2 C3 -0.33(16) . . . . ?
N1 C2 C3 N2 -0.9(3) . . . . ?
N1 C2 C3 C4 177.96(19) . . . . ?
N2 Se1 N1 C2 -0.13(17) . . . . ?
N2 C3 C4 C5 177.3(2) . . . . ?
N3 C12 C13 C14 -177.62(18) . . . . ?
N3 C12 C17 O3 -0.9(3) . . . . ?
N3 C12 C17 C16 178.01(19) . . . . ?
N4 C14 C15 O4 -2.4(3) . . . . ?
N4 C14 C15 C16 178.55(19) . . . . ?
N4 C26 C27 C28 -168.23(17) . . . . ?
N4 C26 C27 C32 10.5(3) . . . . ?
N5 N5 C29 C28 170.31(19) 2_565 . . . ?
N5 N5 C29 C30 -8.2(3) 2_565 . . . ?
N5 C29 C30 C31 179.54(18) . . . . ?
C1 C2 C3 N2 -180.0(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 C1 C6 O1 177.64(18) . . . . ?
C2 C1 C6 C5 -2.4(3) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C3 C4 C5 C11 -177.66(19) . . . . ?
C4 C5 C6 O1 179.80(18) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C11 N3 167.2(2) . . . . ?
C4 C5 C11 O2 -20.9(7) . . . . ?
C4 C5 C11 O2A 18.7(18) . . . . ?
C6 O1 C7 C8 175.6(3) . . . . ?
C6 O1 C7 C8A -159.4(4) . . . . ?
C6 C1 C2 N1 -176.0(2) . . . . ?
C6 C1 C2 C3 3.0(3) . . . . ?
C6 C5 C11 N3 -12.6(3) . . . . ?
C6 C5 C11 O2 159.3(7) . . . . ?
C6 C5 C11 O2A -161.1(18) . . . . ?
C7 O1 C6 C1 1.1(3) . . . . ?
C7 O1 C6 C5 -178.89(18) . . . . ?
C11 N3 C12 C13 -63.9(3) . . . . ?
C11 N3 C12 C17 117.7(2) . . . . ?
C11 C5 C6 O1 -0.4(3) . . . . ?
C11 C5 C6 C1 179.6(2) . . . . ?
C12 N3 C11 C5 -170.42(18) . . . . ?
C12 N3 C11 O2 17.7(7) . . . . ?
C12 N3 C11 O2A -23.1(17) . . . . ?
C12 C13 C14 N4 -179.55(19) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C12 C17 O3 -179.31(18) . . . . ?
C13 C12 C17 C16 -0.4(3) . . . . ?
C13 C14 C15 O4 178.03(18) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 N4 C26 O5 1.2(3) . . . . ?
C14 N4 C26 C27 179.41(17) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C15 O4 C22 C23 -92.4(2) . . . . ?
C15 C16 C17 O3 178.2(2) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C17 O3 C18 C19 164.0(2) . . . . ?
C17 C12 C13 C14 0.8(3) . . . . ?
C18 O3 C17 C12 -162.3(2) . . . . ?
C18 O3 C17 C16 18.9(3) . . . . ?
C22 O4 C15 C14 -167.04(18) . . . . ?
C22 O4 C15 C16 11.9(3) . . . . ?
C26 N4 C14 C13 -19.2(3) . . . . ?
C26 N4 C14 C15 161.3(2) . . . . ?
C26 C27 C28 C29 175.88(16) . . . . ?
C26 C27 C32 O6 3.2(3) . . . . ?
C26 C27 C32 C31 -176.52(18) . . . . ?
C27 C28 C29 N5 -177.21(16) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C28 C27 C32 O6 -178.09(17) . . . . ?
C28 C27 C32 C31 2.2(3) . . . . ?
C28 C29 C30 C31 1.1(3) . . . . ?
C29 C30 C31 C32 -1.9(3) . . . . ?
C30 C31 C32 O6 -179.54(18) . . . . ?
C30 C31 C32 C27 0.2(3) . . . . ?
C32 O6 C33 C34 -72.9(2) . . . . ?
C32 C27 C28 C29 -3.0(3) . . . . ?
C33 O6 C32 C27 168.14(18) . . . . ?
C33 O6 C32 C31 -12.1(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 201.9 58.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
