# Supplementary Information (SI) for RSC Advances.
# 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_rk-5-16_autored
_database_code_depnum_ccdc_archive 'CCDC 2424982'
loop_
_audit_author_name
_audit_author_address
'Ravendra Kumar'
;Banaras Hindu University Varanasi, Uttar Pradesh, India 
India
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 Cl N4 O11'
_chemical_formula_sum            'C33 H31 Cl N4 O11'
_chemical_formula_weight         695.07
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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'
Cl Cl 0.3639 0.7018 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.8670(2)
_cell_length_b                   12.0575(4)
_cell_length_c                   12.1900(4)
_cell_angle_alpha                81.389(3)
_cell_angle_beta                 80.238(3)
_cell_angle_gamma                86.153(3)
_cell_volume                     839.50(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.9370
_cell_measurement_theta_min      3.7070
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.028
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7523
_diffrn_reflns_point_group_measured_fraction_full 0.627
_diffrn_reflns_point_group_measured_fraction_max 0.628
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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   -101.00 -75.00   0.50    2.49    --  -40.83 149.00-102.00   52
  2  ω    -82.00 -57.00   0.50    2.49    --  -40.83 124.00  94.00   50
  3  ω    -47.00 -20.00   0.50    2.49    --  -40.83 124.00  94.00   54
  4  ω    -93.00 -67.00   0.50    2.49    --  -40.83-149.00-148.00   52
  5  ω    -53.00 -28.00   0.50    2.49    --  -40.83 149.00-102.00   50
  6  ω     37.00  64.00   0.50    2.49    --   40.83-124.00  14.00   54
  7  ω     71.00  97.00   0.50    2.49    --   40.83-149.00-148.00   52
  8  ω   -100.00 -74.00   0.50    9.95    --  -82.50-124.00  14.00   52
  9  ω    -86.00 -58.00   0.50    9.95    --  -82.50-149.00-148.00   56
 10  ω    -52.00 -27.00   0.50    9.95    --  -82.50 124.00  94.00   50
 11  ω     85.00 111.00   0.50    9.95    --  104.00-124.00  14.00   52
 12  ω     64.00  89.00   0.50    9.95    --  104.00-149.00-148.00   50
 13  ω    107.00 132.00   0.50    9.95    --  104.00 124.00  94.00   50
 14  ω    -48.00 -16.00   0.50    2.49    --  -40.83 -77.00-180.00   64
 15  ω    -18.00  19.00   0.50    2.49    --  -40.83  65.00  90.00   74
 16  ω   -100.00 -68.00   0.50    2.49    --  -40.83 -32.00 150.00   64
 17  ω   -109.00 -84.00   0.50    2.49    --  -40.83 -77.00-180.00   50
 18  ω    -85.00 -26.00   0.50    2.49    --  -40.83 -43.00-120.00  118
 19  ω    -65.00 -28.00   0.50    2.49    --  -40.83 -32.00 150.00   74
 20  ω    -63.00 -36.00   0.50    2.49    --  -40.83  65.00  90.00   54
 21  ω    -28.00  19.00   0.50    2.49    --   40.83 -11.00 -30.00   94
 22  ω    -27.00  24.00   0.50    2.49    --   40.83 -11.00-120.00  102
 23  ω    -21.00   6.00   0.50    2.49    --   40.83 -21.00 120.00   54
 24  ω   -125.00 -65.00   0.50    9.95    --  -82.50 -68.00  60.00  120
 25  ω   -153.00-122.00   0.50    9.95    --  -82.50 -87.00 120.00   62
 26  ω   -117.00 -78.00   0.50    9.95    --  -82.50 -87.00 120.00   78
 27  ω    -89.00 -64.00   0.50    9.95    --  -82.50 149.00-102.00   50
 28  ω    -47.00 -15.00   0.50    9.95    --  -82.50  42.00 150.00   64
 29  ω    -50.00 -25.00   0.50    9.95    --  -82.50  50.00 120.00   50
 30  ω    -46.00 -21.00   0.50    9.95    --  -82.50  42.00   0.00   50
 31  ω    -78.00 -38.00   0.50    9.95    --  -82.50 111.00-120.00   80
 32  ω    -47.00 -22.00   0.50    9.95    --  -82.50  42.00-180.00   50
 33  ω    126.00 158.00   0.50    9.95    --  104.00  42.00 120.00   64
 34  ω     87.00 117.00   0.50    9.95    --  104.00-133.00  90.00   60
 35  ω     36.00  79.00   0.50    9.95    --  104.00 -68.00 150.00   86
 36  ω     98.00 141.00   0.50    9.95    --  104.00  68.00-180.00   86
 37  ω     45.00  95.00   0.50    9.95    --  104.00-111.00-120.00  100
 38  ω     42.00 108.00   0.50    9.95    --  104.00-111.00 -90.00  132
 39  ω    142.00 168.00   0.50    9.95    --  104.00  68.00-180.00   52
 40  ω     57.00  82.00   0.50    9.95    --  104.00 -77.00-120.00   50
 41  ω     83.00 108.00   0.50    9.95    --  104.00-111.00-180.00   50
 42  ω     34.00  74.00   0.50    9.95    --  104.00 -93.00 120.00   80
 43  ω     35.00  87.00   0.50    9.95    --  104.00 -77.00 -30.00  104
 44  ω     89.00 140.00   0.50    9.95    --  104.00  25.00  30.00  102
 45  ω     38.00  63.00   0.50    9.95    --  104.00 -59.00 -60.00   50
 46  ω     86.00 121.00   0.50    9.95    --  104.00  17.00 -90.00   70
 47  ω     36.00  90.00   0.50    9.95    --  104.00 -87.00  60.00  108
 48  ω     99.00 172.00   0.50    9.95    --  104.00  59.00 -90.00  146
 49  ω     56.00  81.00   0.50    9.95    --  104.00 -68.00  30.00   50
 50  ω     77.00 118.00   0.50    9.95    --  104.00-133.00   0.00   82
 51  ω     41.00  67.00   0.50    9.95    --  104.00-133.00   0.00   52
 52  ω    128.00 161.00   0.50    9.95    --  104.00  77.00-150.00   66
 53  ω    116.00 171.00   0.50    9.95    --  104.00  77.00 150.00  110
 54  ω    147.00 172.00   0.50    9.95    --  104.00  25.00  60.00   50
 55  ω     98.00 131.00   0.50    9.95    --  104.00  25.00  60.00   66
 56  ω     90.00 115.00   0.50    9.95    --  104.00  68.00-120.00   50
 57  ω    137.00 167.00   0.50    9.95    --  104.00  68.00-120.00   60
 58  ω     42.00  78.00   0.50    9.95    --  104.00 -68.00  60.00   72
 59  ω    115.00 159.00   0.50    9.95    --  104.00  93.00 -60.00   88
 60  ω     78.00 104.00   0.50    9.95    --  104.00  77.00-150.00   52
 61  ω     50.00  75.00   0.50    9.95    --  104.00 -68.00   0.00   50
 62  ω     64.00  95.00   0.50    9.95    --  104.00 178.00  30.00   62
 63  ω     36.00  61.00   0.50    9.95    --  104.00 -59.00 -90.00   50
 64  ω     35.00 105.00   0.50    9.95    --  104.00 -77.00 120.00  140
 65  ω     38.00  63.00   0.50    9.95    --  104.00-111.00 120.00   50
 66  ω     82.00 107.00   0.50    9.95    --  104.00-111.00 120.00   50
 67  ω     69.00  94.00   0.50    9.95    --  104.00 -93.00 150.00   50
 68  ω     38.00  64.00   0.50    9.95    --  104.00 -59.00-120.00   52
 69  ω     43.00  68.00   0.50    9.95    --  104.00 -68.00 -60.00   50
 70  ω     82.00 170.00   0.50    9.95    --  104.00  68.00 -30.00  176
 71  ω     68.00  99.00   0.50    9.95    --  104.00-111.00 -30.00   62
 72  ω     40.00  65.00   0.50    9.95    --  104.00 -59.00 -30.00   50
 73  ω     98.00 123.00   0.50    9.95    --  104.00 149.00-102.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2167177000
_diffrn_orient_matrix_UB_12      -0.0425691000
_diffrn_orient_matrix_UB_13      -0.0749254000
_diffrn_orient_matrix_UB_21      -0.0864382000
_diffrn_orient_matrix_UB_22      0.0649254000
_diffrn_orient_matrix_UB_23      -0.1049418000
_diffrn_orient_matrix_UB_31      0.1291545000
_diffrn_orient_matrix_UB_32      0.1034514000
_diffrn_orient_matrix_UB_33      0.0122445000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.265
_reflns_Friedel_fraction_full    0.262
_reflns_Friedel_fraction_max     0.263
_reflns_number_gt                2966
_reflns_number_total             3851
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0905
_refine_ls_restrained_S_all      1.196
_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)+(0.1904P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2669
_refine_ls_wR_factor_ref         0.2917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C24(H24), C21(H21), C23(H23), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C19(H19), C14(H14), C7(H7), C6(H6), C4(H4), C15(H15),
 C11(H11), C5(H5)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C33(H33A,H33B,H33C), C29(H29A,H29B,H29C), 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
Cl1 Cl -0.1211(5) -0.1228(3) 0.5079(3) 0.0805(8) Uani 1 1 d . . . . .
O2 O 0.8597(11) 0.3876(5) 0.7992(5) 0.0567(15) Uani 1 1 d . . . . .
O3 O 0.6122(11) 0.7179(5) 0.3816(5) 0.0497(13) Uani 1 1 d . . . . .
O6 O 0.4500(12) 0.4740(6) 0.2140(5) 0.0568(15) Uani 1 1 d . . . . .
O4 O 0.8382(12) 0.4362(5) 0.3431(5) 0.0574(15) Uani 1 1 d . . . . .
O1 O 0.4784(13) 0.4294(6) 0.8057(7) 0.0667(18) Uani 1 1 d . . . . .
N2 N 1.1209(15) 0.5682(7) 0.5868(7) 0.0594(19) Uani 1 1 d . . . . .
O8 O 0.4616(11) 0.7063(5) 0.1069(5) 0.0529(14) Uani 1 1 d . . . . .
C12 C -0.026(2) 0.0413(9) 0.6194(9) 0.065(2) Uani 1 1 d . . . . .
H12 H -0.155336 0.080311 0.595917 0.078 Uiso 1 1 calc R U . . .
C28 C 0.2594(16) 0.7095(8) 0.0652(9) 0.056(2) Uani 1 1 d . . . . .
C18 C 0.9165(15) 0.5496(7) 0.6541(7) 0.0472(17) Uani 1 1 d . . . . .
C1 C 0.4354(17) 0.0791(8) 0.7900(7) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.680(2) 0.3390(8) 0.5061(7) 0.096(3) Uani 1 1 d . . . . .
N4 N 0.8547(12) 0.6007(6) 0.4851(6) 0.0469(15) Uani 1 1 d . . . . .
O9 O 0.0800(15) 0.6919(11) 0.1245(7) 0.098(3) Uani 1 1 d . . . . .
N1 N 0.5413(16) 0.0058(7) 0.8597(7) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.7723(15) 0.6245(7) 0.3784(7) 0.0468(17) Uani 1 1 d . . . . .
H20 H 0.904352 0.644731 0.319451 0.056 Uiso 1 1 calc R U . . .
C16 C 0.6382(17) 0.3630(8) 0.8149(7) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.4192(19) 0.8646(8) 0.2774(9) 0.060(2) Uani 1 1 d . . . . .
H25A H 0.374103 0.892368 0.204926 0.072 Uiso 1 1 calc R U . . .
H25B H 0.280353 0.848524 0.331826 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4623(18) 0.1950(9) 0.7790(7) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.379906 0.243645 0.731685 0.069 Uiso 1 1 calc R U . . .
N3 N 1.0855(14) 0.5974(8) 0.4841(7) 0.0605(19) Uani 1 1 d . . . . .
C19 C 0.7449(15) 0.5711(7) 0.5893(7) 0.0482(18) Uani 1 1 d . . . . .
H19 H 0.586168 0.566205 0.612990 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7255(17) 0.1639(9) 0.9131(7) 0.056(2) Uani 1 1 d . . . . .
C24 C 0.5733(16) 0.7604(7) 0.2698(7) 0.0488(18) Uani 1 1 d . . . . .
H24 H 0.720990 0.778991 0.221530 0.059 Uiso 1 1 calc R U . . .
C14 C 0.234(2) -0.1233(9) 0.6236(9) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.278260 -0.193588 0.602639 0.082 Uiso 1 1 calc R U . . .
C21 C 0.6638(16) 0.5258(7) 0.3505(7) 0.0474(17) Uani 1 1 d . . . . .
H21 H 0.530108 0.502948 0.407477 0.057 Uiso 1 1 calc R U . . .
O11 O 0.289(2) 1.0777(8) 0.2633(11) 0.109(4) Uani 1 1 d . . . . .
O7 O 0.662(2) 0.4560(9) 0.0471(7) 0.094(3) Uani 1 1 d . . . . .
C17 C 0.9017(19) 0.5072(8) 0.7760(8) 0.057(2) Uani 1 1 d . . . . .
H17A H 1.045196 0.520567 0.800390 0.069 Uiso 1 1 calc R U . . .
H17B H 0.777311 0.548049 0.818236 0.069 Uiso 1 1 calc R U . . .
C7 C 0.794(2) -0.0310(9) 0.9966(10) 0.067(3) Uani 1 1 d . . . . .
H7 H 0.772956 -0.107313 1.000992 0.080 Uiso 1 1 calc R U . . .
C13 C 0.041(2) -0.0648(10) 0.5888(9) 0.067(3) Uani 1 1 d . . . . .
C32 C 0.841(2) 0.3548(8) 0.4308(8) 0.068(3) Uani 1 1 d . . . . .
O10 O 0.5471(16) 0.9452(6) 0.3112(8) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.932(3) 0.0042(11) 1.0598(12) 0.088(4) Uani 1 1 d . . . . .
H6 H 0.997925 -0.048044 1.111025 0.105 Uiso 1 1 calc R U . . .
C3 C 0.6095(18) 0.2376(8) 0.8375(7) 0.0521(19) Uani 1 1 d . . . . .
C10 C 0.295(2) 0.0299(8) 0.7208(7) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.4593(14) 0.6695(7) 0.2246(7) 0.0443(16) Uani 1 1 d . . . . .
H23 H 0.299619 0.660879 0.263518 0.053 Uiso 1 1 calc R U . . .
C30 C 0.493(2) 0.4352(9) 0.1150(8) 0.068(3) Uani 1 1 d . . . . .
C27 C 0.608(4) 1.1261(13) 0.3382(16) 0.107(5) Uani 1 1 d . . . . .
H27A H 0.599209 1.199059 0.294675 0.160 Uiso 1 1 calc R U . . .
H27B H 0.765242 1.096790 0.328013 0.160 Uiso 1 1 calc R U . . .
H27C H 0.556268 1.131823 0.416236 0.160 Uiso 1 1 calc R U . . .
C4 C 0.877(2) 0.1964(9) 0.9810(9) 0.065(3) Uani 1 1 d . . . . .
H4 H 0.904243 0.272018 0.977587 0.078 Uiso 1 1 calc R U . . .
C15 C 0.359(2) -0.0759(9) 0.6896(9) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.487651 -0.115038 0.713539 0.078 Uiso 1 1 calc R U . . .
C33 C 1.070(3) 0.2933(10) 0.4212(12) 0.088(4) Uani 1 1 d . . . . .
H33A H 1.088754 0.252241 0.358350 0.131 Uiso 1 1 calc R U . . .
H33B H 1.077650 0.241913 0.488865 0.131 Uiso 1 1 calc R U . . .
H33C H 1.190049 0.345770 0.410309 0.131 Uiso 1 1 calc R U . . .
C8 C 0.6795(18) 0.0477(8) 0.9225(8) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.5929(15) 0.5574(7) 0.2344(6) 0.0464(18) Uani 1 1 d . . . . .
H22 H 0.732435 0.561719 0.177228 0.056 Uiso 1 1 calc R U . . .
C29 C 0.301(3) 0.7343(13) -0.0586(10) 0.083(3) Uani 1 1 d . . . . .
H29A H 0.398009 0.797298 -0.081612 0.125 Uiso 1 1 calc R U . . .
H29B H 0.155581 0.751771 -0.085007 0.125 Uiso 1 1 calc R U . . .
H29C H 0.375333 0.670062 -0.089635 0.125 Uiso 1 1 calc R U . . .
C11 C 0.102(2) 0.0875(9) 0.6847(8) 0.063(2) Uani 1 1 d . . . . .
H11 H 0.058133 0.158137 0.704953 0.075 Uiso 1 1 calc R U . . .
C5 C 0.982(2) 0.1184(12) 1.0508(10) 0.076(3) Uani 1 1 d . . . . .
H5 H 1.085420 0.140237 1.092430 0.091 Uiso 1 1 calc R U . . .
C31 C 0.313(3) 0.3618(12) 0.1008(11) 0.091(4) Uani 1 1 d . . . . .
H31A H 0.360052 0.284846 0.122040 0.137 Uiso 1 1 calc R U . . .
H31B H 0.291407 0.372948 0.023518 0.137 Uiso 1 1 calc R U . . .
H31C H 0.170543 0.379651 0.147460 0.137 Uiso 1 1 calc R U . . .
C26 C 0.460(3) 1.0504(9) 0.3008(12) 0.080(3) 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
Cl1 C13 1.726(11) . ?
O2 C16 1.328(12) . ?
O2 C17 1.457(11) . ?
O3 C20 1.418(10) . ?
O3 C24 1.433(10) . ?
O6 C30 1.337(12) . ?
O6 C22 1.427(11) . ?
O4 C21 1.439(10) . ?
O4 C32 1.340(12) . ?
O1 C16 1.200(12) . ?
N2 C18 1.345(13) . ?
N2 N3 1.297(11) . ?
O8 C28 1.364(11) . ?
O8 C23 1.435(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(16) . ?
C12 C11 1.377(15) . ?
C28 O9 1.184(14) . ?
C28 C29 1.474(16) . ?
C18 C19 1.371(12) . ?
C18 C17 1.486(12) . ?
C1 N1 1.331(13) . ?
C1 C2 1.401(14) . ?
C1 C10 1.480(13) . ?
O5 C32 1.202(15) . ?
N4 C20 1.446(11) . ?
N4 N3 1.351(11) . ?
N4 C19 1.332(12) . ?
N1 C8 1.371(12) . ?
C20 H20 0.9800 . ?
C20 C21 1.495(12) . ?
C16 C3 1.512(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C24 1.503(12) . ?
C25 O10 1.415(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(13) . ?
C19 H19 0.9300 . ?
C9 C3 1.410(14) . ?
C9 C4 1.420(14) . ?
C9 C8 1.429(13) . ?
C24 H24 0.9800 . ?
C24 C23 1.535(12) . ?
C14 H14 0.9300 . ?
C14 C13 1.387(17) . ?
C14 C15 1.381(16) . ?
C21 H21 0.9800 . ?
C21 C22 1.528(11) . ?
O11 C26 1.176(15) . ?
O7 C30 1.192(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.336(17) . ?
C7 C8 1.426(14) . ?
C32 C33 1.484(19) . ?
O10 C26 1.331(13) . ?
C6 H6 0.9300 . ?
C6 C5 1.410(19) . ?
C10 C15 1.395(15) . ?
C10 C11 1.390(15) . ?
C23 H23 0.9800 . ?
C23 C22 1.515(11) . ?
C30 C31 1.471(18) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C26 1.47(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(16) . ?
C15 H15 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C22 H22 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C16 O2 C17 114.7(8) . . ?
C20 O3 C24 109.5(6) . . ?
C30 O6 C22 119.1(8) . . ?
C32 O4 C21 119.1(8) . . ?
N3 N2 C18 109.1(8) . . ?
C28 O8 C23 118.7(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(11) . . ?
O8 C28 C29 111.0(10) . . ?
O9 C28 O8 121.8(9) . . ?
O9 C28 C29 127.2(10) . . ?
N2 C18 C19 108.2(8) . . ?
N2 C18 C17 121.8(8) . . ?
C19 C18 C17 130.0(9) . . ?
N1 C1 C2 122.4(8) . . ?
N1 C1 C10 115.6(8) . . ?
C2 C1 C10 121.9(8) . . ?
N3 N4 C20 117.9(7) . . ?
C19 N4 C20 131.8(7) . . ?
C19 N4 N3 110.1(7) . . ?
C1 N1 C8 117.5(8) . . ?
O3 C20 N4 108.8(7) . . ?
O3 C20 H20 108.4 . . ?
O3 C20 C21 110.5(7) . . ?
N4 C20 H20 108.4 . . ?
N4 C20 C21 112.3(6) . . ?
C21 C20 H20 108.4 . . ?
O2 C16 C3 111.4(8) . . ?
O1 C16 O2 125.7(9) . . ?
O1 C16 C3 122.7(9) . . ?
H25A C25 H25B 108.6 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
O10 C25 H25A 110.3 . . ?
O10 C25 H25B 110.3 . . ?
O10 C25 C24 107.1(8) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(9) . . ?
C3 C2 H2 119.7 . . ?
N2 N3 N4 107.5(7) . . ?
C18 C19 H19 127.5 . . ?
N4 C19 C18 105.1(8) . . ?
N4 C19 H19 127.5 . . ?
C3 C9 C4 125.5(10) . . ?
C3 C9 C8 115.9(8) . . ?
C4 C9 C8 118.6(9) . . ?
O3 C24 C25 107.0(7) . . ?
O3 C24 H24 109.9 . . ?
O3 C24 C23 108.3(6) . . ?
C25 C24 H24 109.9 . . ?
C25 C24 C23 111.8(7) . . ?
C23 C24 H24 109.9 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.3(10) . . ?
O4 C21 C20 107.6(7) . . ?
O4 C21 H21 111.0 . . ?
O4 C21 C22 107.7(6) . . ?
C20 C21 H21 111.0 . . ?
C20 C21 C22 108.3(6) . . ?
C22 C21 H21 111.0 . . ?
O2 C17 C18 111.3(7) . . ?
O2 C17 H17A 109.4 . . ?
O2 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(10) . . ?
C8 C7 H7 119.7 . . ?
C12 C13 Cl1 119.2(9) . . ?
C14 C13 Cl1 120.2(9) . . ?
C14 C13 C12 120.6(10) . . ?
O4 C32 C33 109.9(10) . . ?
O5 C32 O4 123.1(11) . . ?
O5 C32 C33 126.9(10) . . ?
C26 O10 C25 116.3(9) . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.7(10) . . ?
C5 C6 H6 119.2 . . ?
C2 C3 C16 116.8(8) . . ?
C2 C3 C9 119.5(9) . . ?
C9 C3 C16 123.7(8) . . ?
C15 C10 C1 119.5(10) . . ?
C11 C10 C1 121.5(9) . . ?
C11 C10 C15 119.0(9) . . ?
O8 C23 C24 106.7(6) . . ?
O8 C23 H23 110.1 . . ?
O8 C23 C22 106.8(6) . . ?
C24 C23 H23 110.1 . . ?
C22 C23 C24 112.7(7) . . ?
C22 C23 H23 110.1 . . ?
O6 C30 C31 112.5(11) . . ?
O7 C30 O6 123.5(11) . . ?
O7 C30 C31 123.9(11) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C9 C4 H4 119.6 . . ?
C5 C4 C9 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C14 C15 C10 120.9(10) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C8 C9 124.0(8) . . ?
N1 C8 C7 117.4(9) . . ?
C7 C8 C9 118.4(9) . . ?
O6 C22 C21 109.9(6) . . ?
O6 C22 C23 108.3(7) . . ?
O6 C22 H22 109.0 . . ?
C21 C22 H22 109.0 . . ?
C23 C22 C21 111.7(6) . . ?
C23 C22 H22 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C11 C10 120.9(10) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(11) . . ?
C4 C5 H5 120.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C26 O10 123.3(12) . . ?
O11 C26 C27 125.4(11) . . ?
O10 C26 C27 111.2(11) . . ?

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
O2 C16 C3 C2 -133.5(9) . . . . ?
O2 C16 C3 C9 46.0(12) . . . . ?
O3 C20 C21 O4 177.2(6) . . . . ?
O3 C20 C21 C22 61.0(8) . . . . ?
O3 C24 C23 O8 -169.7(6) . . . . ?
O3 C24 C23 C22 -52.7(9) . . . . ?
O4 C21 C22 O6 74.9(9) . . . . ?
O4 C21 C22 C23 -164.9(7) . . . . ?
O1 C16 C3 C2 42.1(13) . . . . ?
O1 C16 C3 C9 -138.5(10) . . . . ?
N2 C18 C19 N4 0.7(10) . . . . ?
N2 C18 C17 O2 -101.8(10) . . . . ?
O8 C23 C22 O6 -75.6(7) . . . . ?
O8 C23 C22 C21 163.3(7) . . . . ?
C28 O8 C23 C24 -127.8(8) . . . . ?
C28 O8 C23 C22 111.4(8) . . . . ?
C18 N2 N3 N4 1.6(11) . . . . ?
C1 N1 C8 C9 -3.4(15) . . . . ?
C1 N1 C8 C7 -179.5(10) . . . . ?
C1 C2 C3 C16 176.4(9) . . . . ?
C1 C2 C3 C9 -3.0(15) . . . . ?
C1 C10 C15 C14 -178.9(10) . . . . ?
C1 C10 C11 C12 179.3(9) . . . . ?
N4 C20 C21 O4 -61.2(9) . . . . ?
N4 C20 C21 C22 -177.4(7) . . . . ?
N1 C1 C2 C3 2.8(16) . . . . ?
N1 C1 C10 C15 -30.1(14) . . . . ?
N1 C1 C10 C11 150.8(10) . . . . ?
C20 O3 C24 C25 -175.2(7) . . . . ?
C20 O3 C24 C23 64.1(9) . . . . ?
C20 N4 N3 N2 -176.2(7) . . . . ?
C20 N4 C19 C18 174.3(8) . . . . ?
C20 C21 C22 O6 -168.9(7) . . . . ?
C20 C21 C22 C23 -48.8(9) . . . . ?
C16 O2 C17 C18 -86.0(10) . . . . ?
C25 C24 C23 O8 72.6(9) . . . . ?
C25 C24 C23 C22 -170.4(8) . . . . ?
C25 O10 C26 O11 -2(2) . . . . ?
C25 O10 C26 C27 -179.8(13) . . . . ?
C2 C1 N1 C8 0.4(15) . . . . ?
C2 C1 C10 C15 147.3(10) . . . . ?
C2 C1 C10 C11 -31.8(15) . . . . ?
N3 N2 C18 C19 -1.5(11) . . . . ?
N3 N2 C18 C17 175.7(8) . . . . ?
N3 N4 C20 O3 -124.9(8) . . . . ?
N3 N4 C20 C21 112.5(8) . . . . ?
N3 N4 C19 C18 0.3(10) . . . . ?
C19 C18 C17 O2 74.7(13) . . . . ?
C19 N4 C20 O3 61.5(11) . . . . ?
C19 N4 C20 C21 -61.2(11) . . . . ?
C19 N4 N3 N2 -1.2(10) . . . . ?
C9 C4 C5 C6 -3(2) . . . . ?
C24 O3 C20 N4 165.5(6) . . . . ?
C24 O3 C20 C21 -70.8(8) . . . . ?
C24 C25 O10 C26 166.7(10) . . . . ?
C24 C23 C22 O6 167.5(6) . . . . ?
C24 C23 C22 C21 46.4(10) . . . . ?
C21 O4 C32 O5 15.8(16) . . . . ?
C21 O4 C32 C33 -162.2(9) . . . . ?
C17 O2 C16 O1 4.1(12) . . . . ?
C17 O2 C16 C3 179.5(7) . . . . ?
C17 C18 C19 N4 -176.2(8) . . . . ?
C7 C6 C5 C4 4(2) . . . . ?
C13 C12 C11 C10 -0.2(16) . . . . ?
C13 C14 C15 C10 -0.5(17) . . . . ?
C32 O4 C21 C20 99.8(9) . . . . ?
C32 O4 C21 C22 -143.6(9) . . . . ?
O10 C25 C24 O3 66.0(10) . . . . ?
O10 C25 C24 C23 -175.6(8) . . . . ?
C6 C7 C8 N1 179.6(13) . . . . ?
C6 C7 C8 C9 3.3(19) . . . . ?
C3 C9 C4 C5 -179.5(11) . . . . ?
C3 C9 C8 N1 3.1(15) . . . . ?
C3 C9 C8 C7 179.2(10) . . . . ?
C10 C1 N1 C8 177.8(9) . . . . ?
C10 C1 C2 C3 -174.5(9) . . . . ?
C23 O8 C28 O9 6.4(15) . . . . ?
C23 O8 C28 C29 -172.3(8) . . . . ?
C30 O6 C22 C21 -133.6(8) . . . . ?
C30 O6 C22 C23 104.1(9) . . . . ?
C4 C9 C3 C16 2.4(16) . . . . ?
C4 C9 C3 C2 -178.2(10) . . . . ?
C4 C9 C8 N1 -178.4(10) . . . . ?
C4 C9 C8 C7 -2.3(15) . . . . ?
C15 C14 C13 Cl1 -179.1(9) . . . . ?
C15 C14 C13 C12 0.5(17) . . . . ?
C15 C10 C11 C12 0.2(16) . . . . ?
C8 C9 C3 C16 -179.1(9) . . . . ?
C8 C9 C3 C2 0.3(14) . . . . ?
C8 C9 C4 C5 2.1(17) . . . . ?
C8 C7 C6 C5 -4(2) . . . . ?
C22 O6 C30 O7 9.6(16) . . . . ?
C22 O6 C30 C31 -172.1(10) . . . . ?
C11 C12 C13 Cl1 179.5(9) . . . . ?
C11 C12 C13 C14 -0.1(16) . . . . ?
C11 C10 C15 C14 0.2(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 2.647
_oxdiff_exptl_absorpt_empirical_full_min 0.181
####################################################################### 
# 
# 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_rk7-38_auto
_database_code_depnum_ccdc_archive 'CCDC 2457702'
loop_
_audit_author_name
_audit_author_address
'Ravendra Kumar'
;Banaras Hindu University Varanasi, Uttar Pradesh, India 
India
;
_audit_update_record             
;
2025-06-09 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 N4 O11'
_chemical_formula_sum            'C33 H32 N4 O11'
_chemical_formula_weight         660.62
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.79480(10)
_cell_length_b                   11.9278(2)
_cell_length_c                   12.1042(2)
_cell_angle_alpha                82.636(2)
_cell_angle_beta                 87.2760(10)
_cell_angle_gamma                80.538(2)
_cell_volume                     818.14(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8296
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.7130
_cell_measurement_theta_min      3.6680
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear grayish gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             346
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11155
_diffrn_reflns_point_group_measured_fraction_full 0.715
_diffrn_reflns_point_group_measured_fraction_max 0.713
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.963
_diffrn_reflns_theta_min         3.683
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00-180.00  118
  2  ω     44.00 127.00   0.50    0.20    --   96.04-145.00   0.00  166
  3  ω     41.00 100.00   0.50    0.20    --   40.83-138.00 -90.00  118
  4  ω    -28.00  68.00   0.50    0.20    --   40.83 -77.00 -30.00  192
  5  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00  30.00  118
  6  ω      3.00  76.00   0.50    0.20    --   40.83-101.00 170.00  146
  7  ω     25.00 107.00   0.50    0.20    --   96.04-101.00 170.00  164
  8  ω     23.00 106.00   0.50    0.20    --   96.04 -96.00 120.00  166
  9  ω     32.00 110.00   0.50    0.20    --   96.04-117.00  60.00  156
 10  ω     23.00 106.00   0.50    0.20    --   96.04 -96.00  60.00  166
 11  ω     32.00 110.00   0.50    0.20    --   96.04-117.00   0.00  156
 12  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 150.00   56
 13  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 120.00   56
 14  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00  60.00  156
 15  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  90.00   56
 16  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00 -60.00  156
 17  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00-120.00  110
 18  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00-180.00  156
 19  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-180.00   56
 20  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-150.00   56
 21  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00-120.00   56
 22  ω    105.00 170.00   0.50    0.20    --   96.04  96.00 150.00  130
 23  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 120.00  122
 24  ω     81.00 164.00   0.50    0.20    --   96.04 145.00  90.00  166
 25  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 -90.00  122
 26  ω    106.00 168.00   0.50    0.20    --   96.04 101.00 -85.00  124
 27  ω     99.00 160.00   0.50    0.20    --   96.04 117.00-150.00  122
 28  ω     69.00 165.00   0.50    0.20    --   96.04  77.00-180.00  192
 29  ω     69.00 165.00   0.50    0.20    --   96.04  77.00-120.00  192
 30  ω     74.00 163.00   0.50    0.20    --   96.04  59.00 -90.00  178
 31  ω     74.00 163.00   0.50    0.20    --   96.04  59.00-150.00  178
 32  ω     81.00 166.00   0.50    0.20    --   96.04  25.00-150.00  170
 33  ω     81.00 166.00   0.50    0.20    --   96.04  25.00-120.00  170
 34  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -90.00  118
 35  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00-150.00  118
 36  ω    -97.00 -19.00   0.50    0.20    --  -40.83 138.00 -90.00  156
 37  ω    -97.00 -19.00   0.50    0.20    --  -40.83 138.00  30.00  156
 38  ω    -84.00 -18.00   0.50    0.20    --  -82.50 117.00  60.00  132
 39  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00  60.00  118
 40  ω    -76.00  19.00   0.50    0.20    --  -40.83 101.00 -85.00  190
 41  ω    -81.00 -11.00   0.50    0.20    --  -82.50 101.00 -85.00  140
 42  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -30.00   64
 43  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00-180.00   64
 44  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 45  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  90.00   64
 46  ω   -150.00 -69.00   0.50    0.20    --  -82.50 -33.00   0.00  162
 47  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 120.00  190
 48  ω   -154.00 -84.00   0.50    0.20    --  -82.50-101.00 170.00  140
 49  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00  60.00  190
 50  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00  90.00  166
 51  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -30.00  182
 52  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00-120.00  182
 53  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-180.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1009884000
_diffrn_orient_matrix_UB_12      0.0779756000
_diffrn_orient_matrix_UB_13      0.0885502000
_diffrn_orient_matrix_UB_21      -0.0205510000
_diffrn_orient_matrix_UB_22      -0.1064163000
_diffrn_orient_matrix_UB_23      0.0843330000
_diffrn_orient_matrix_UB_31      0.2491447000
_diffrn_orient_matrix_UB_32      0.0000141000
_diffrn_orient_matrix_UB_33      0.0390931000
_diffrn_oxdiff_ac3_digest_hkl    4103b6c1d7907cb202d7268fdb14551c831e4f
_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              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.434
_reflns_Friedel_fraction_max     0.432
_reflns_number_gt                4083
_reflns_number_total             4237
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 1178 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.058
_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)+(0.0500P)²+0.0521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N)
1.b Secondary CH2 refined with riding coordinates:
 C00Q(H00A,H00B), C011(H01A,H01B)
1.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00V(H00V), C00W(H00W), C010(H010), C012(H012), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01C(H01O)
1.d Idealised Me refined as rotating group:
 C013(H01C,H01D,H01E), C016(H01F,H01G,H01H), C01A(H01I,H01J,H01K), C01B(H01L,
 H01M,H01N)
;
_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
O001 O 0.4250(3) 0.60984(14) 0.27132(14) 0.0415(4) Uani 1 1 d . . . . .
O002 O 0.1820(3) 0.19686(16) 0.61590(14) 0.0472(4) Uani 1 1 d . . . . .
O003 O 0.5968(3) 0.77945(16) 0.51911(15) 0.0485(4) Uani 1 1 d . . . . .
O004 O 0.2080(3) 0.64587(16) 0.55195(15) 0.0487(5) Uani 1 1 d . . . . .
O005 O 0.5767(3) 0.89214(15) 0.29175(16) 0.0479(4) Uani 1 1 d . . . . .
O006 O 0.5664(3) 0.18991(19) 0.57852(16) 0.0558(5) Uani 1 1 d . . . . .
N007 N 0.1869(3) 0.50214(17) 0.38543(17) 0.0390(5) Uani 1 1 d . . . . .
O008 O 0.4935(4) 0.6810(2) 0.04734(16) 0.0615(6) Uani 1 1 d . . . . .
N009 N -0.0468(4) 0.5027(2) 0.3870(2) 0.0506(6) Uani 1 1 d . . . . .
N00A N 0.4953(4) 0.1456(2) 0.99870(19) 0.0511(6) Uani 1 1 d . . . . .
N00B N -0.0812(4) 0.3991(2) 0.4243(2) 0.0504(6) Uani 1 1 d . . . . .
O00C O 0.3878(5) 0.4865(2) 0.64976(19) 0.0824(8) Uani 1 1 d . . . . .
O00D O 0.9623(4) 0.8741(2) 0.2997(3) 0.0875(9) Uani 1 1 d . . . . .
C00E C 0.4049(5) 0.1841(2) 0.6441(2) 0.0436(6) Uani 1 1 d . . . . .
O00F O 0.7626(5) 0.7245(3) -0.0801(2) 0.0927(9) Uani 1 1 d . . . . .
C00G C 0.1296(4) 0.3316(2) 0.44739(19) 0.0387(5) Uani 1 1 d . . . . .
O00H O 0.3673(5) 0.9431(2) 0.5489(2) 0.0891(8) Uani 1 1 d . . . . .
C00I C 0.5796(4) 0.7709(2) 0.3237(2) 0.0401(6) Uani 1 1 d . . . . .
H00I H 0.741413 0.731928 0.332490 0.048 Uiso 1 1 calc R U . . .
C00J C 0.3821(4) 0.6412(2) 0.4638(2) 0.0391(5) Uani 1 1 d . . . . .
H00J H 0.519805 0.584342 0.485211 0.047 Uiso 1 1 calc R U . . .
C00K C 0.2668(4) 0.6116(2) 0.3629(2) 0.0379(5) Uani 1 1 d . . . . .
H00K H 0.131558 0.670871 0.343920 0.045 Uiso 1 1 calc R U . . .
C00L C 0.4658(5) 0.7241(2) 0.2320(2) 0.0419(6) Uani 1 1 d . . . . .
H00L H 0.316887 0.773240 0.212756 0.050 Uiso 1 1 calc R U . . .
C00M C 0.3015(4) 0.3976(2) 0.4229(2) 0.0390(5) Uani 1 1 d . . . . .
H00M H 0.461977 0.375295 0.430492 0.047 Uiso 1 1 calc R U . . .
C00N C 0.4468(4) 0.7598(2) 0.4350(2) 0.0400(6) Uani 1 1 d . . . . .
H00N H 0.304696 0.817225 0.432448 0.048 Uiso 1 1 calc R U . . .
C00O C 0.7777(5) 0.9340(2) 0.2886(2) 0.0473(6) Uani 1 1 d . . . . .
C00P C 0.6008(5) 0.2165(2) 0.9290(2) 0.0468(6) Uani 1 1 d . . . . .
C00Q C 0.1405(5) 0.2101(2) 0.4966(2) 0.0485(6) Uani 1 1 d . . . . .
H00A H -0.005590 0.184408 0.484503 0.058 Uiso 1 1 calc R U . . .
H00B H 0.265468 0.162681 0.459887 0.058 Uiso 1 1 calc R U . . .
C00R C 0.7411(5) 0.2899(2) 0.9792(2) 0.0509(7) Uani 1 1 d . . . . .
C00S C 0.3558(5) 0.0808(2) 0.9563(2) 0.0487(6) Uani 1 1 d . . . . .
C00T C 0.3134(5) 0.0876(2) 0.8408(2) 0.0445(6) Uani 1 1 d . . . . .
C00U C 0.4317(5) 0.1649(2) 0.7684(2) 0.0435(6) Uani 1 1 d . . . . .
C00V C 0.1631(6) 0.0174(3) 0.8064(3) 0.0572(8) Uani 1 1 d . . . . .
H00V H 0.134475 0.019974 0.731114 0.069 Uiso 1 1 calc R U . . .
C00W C 0.5757(5) 0.2266(2) 0.8116(2) 0.0473(6) Uani 1 1 d . . . . .
H00W H 0.657433 0.275248 0.764574 0.057 Uiso 1 1 calc R U . . .
C00X C 0.5452(6) 0.8773(2) 0.5665(2) 0.0559(7) Uani 1 1 d . . . . .
C00Y C 0.5833(7) 0.6894(3) -0.0564(3) 0.0670(9) Uani 1 1 d . . . . .
C00Z C 0.2176(6) 0.5568(3) 0.6337(2) 0.0569(8) Uani 1 1 d . . . . .
C010 C 0.9381(6) 0.3254(3) 0.9251(3) 0.0597(8) Uani 1 1 d . . . . .
H010 H 0.982778 0.304661 0.854784 0.072 Uiso 1 1 calc R U . . .
C011 C 0.6231(5) 0.7172(3) 0.1297(2) 0.0528(7) Uani 1 1 d . . . . .
H01A H 0.666607 0.791463 0.103784 0.063 Uiso 1 1 calc R U . . .
H01B H 0.764524 0.662680 0.146032 0.063 Uiso 1 1 calc R U . . .
C012 C 0.2460(6) 0.0054(3) 1.0326(3) 0.0622(8) Uani 1 1 d . . . . .
H012 H 0.272404 0.000763 1.108404 0.075 Uiso 1 1 calc R U . . .
C013 C 0.7387(7) 1.0609(3) 0.2676(3) 0.0698(9) Uani 1 1 d . . . . .
H01C H 0.684205 1.084963 0.193328 0.105 Uiso 1 1 calc R U . . .
H01D H 0.882886 1.088356 0.275761 0.105 Uiso 1 1 calc R U . . .
H01E H 0.623635 1.091453 0.320194 0.105 Uiso 1 1 calc R U . . .
C014 C 0.0597(7) -0.0545(3) 0.8833(3) 0.0689(9) Uani 1 1 d . . . . .
H014 H -0.040264 -0.099709 0.859895 0.083 Uiso 1 1 calc R U . . .
C015 C 1.0692(7) 0.3915(3) 0.9752(4) 0.0731(10) Uani 1 1 d . . . . .
H015 H 1.202532 0.413753 0.939047 0.088 Uiso 1 1 calc R U . . .
C016 C 0.7333(7) 0.8904(3) 0.6399(3) 0.0759(10) Uani 1 1 d . . . . .
H01F H 0.718303 0.844745 0.710350 0.114 Uiso 1 1 calc R U . . .
H01G H 0.721086 0.969406 0.651211 0.114 Uiso 1 1 calc R U . . .
H01H H 0.882781 0.865646 0.605698 0.114 Uiso 1 1 calc R U . . .
C017 C 0.6739(7) 0.3238(3) 1.0839(3) 0.0621(8) Uani 1 1 d . . . . .
H017 H 0.541423 0.301409 1.120804 0.075 Uiso 1 1 calc R U . . .
C018 C 0.8041(8) 0.3905(3) 1.1325(3) 0.0793(11) Uani 1 1 d . . . . .
H018 H 0.758227 0.412839 1.202092 0.095 Uiso 1 1 calc R U . . .
C019 C 1.0010(8) 0.4242(3) 1.0791(4) 0.0812(11) Uani 1 1 d . . . . .
H019 H 1.087915 0.468749 1.112650 0.097 Uiso 1 1 calc R U . . .
C01A C -0.0093(7) 0.5613(4) 0.6968(3) 0.0852(12) Uani 1 1 d . . . . .
H01I H -0.027228 0.622547 0.742368 0.128 Uiso 1 1 calc R U . . .
H01J H -0.012115 0.489982 0.743394 0.128 Uiso 1 1 calc R U . . .
H01K H -0.135036 0.574154 0.645575 0.128 Uiso 1 1 calc R U . . .
C01B C 0.4366(9) 0.6471(5) -0.1339(3) 0.0987(15) Uani 1 1 d . . . . .
H01L H 0.476850 0.565397 -0.130482 0.148 Uiso 1 1 calc R U . . .
H01M H 0.463339 0.681704 -0.208480 0.148 Uiso 1 1 calc R U . . .
H01N H 0.274552 0.666766 -0.112913 0.148 Uiso 1 1 calc R U . . .
C01C C 0.1026(7) -0.0605(3) 0.9968(3) 0.0726(10) Uani 1 1 d . . . . .
H01O H 0.032041 -0.110213 1.048047 0.087 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
O001 C00K 1.405(3) . ?
O001 C00L 1.439(3) . ?
O002 C00E 1.331(3) . ?
O002 C00Q 1.459(3) . ?
O003 C00N 1.435(3) . ?
O003 C00X 1.350(3) . ?
O004 C00J 1.433(3) . ?
O004 C00Z 1.352(3) . ?
O005 C00I 1.446(3) . ?
O005 C00O 1.338(3) . ?
O006 C00E 1.203(3) . ?
N007 N009 1.352(3) . ?
N007 C00K 1.445(3) . ?
N007 C00M 1.346(3) . ?
O008 C00Y 1.335(3) . ?
O008 C011 1.426(4) . ?
N009 N00B 1.304(3) . ?
N00A C00P 1.319(3) . ?
N00A C00S 1.364(4) . ?
N00B C00G 1.367(3) . ?
O00C C00Z 1.191(4) . ?
O00D C00O 1.188(4) . ?
C00E C00U 1.505(4) . ?
O00F C00Y 1.192(4) . ?
C00G C00M 1.367(3) . ?
C00G C00Q 1.488(4) . ?
O00H C00X 1.198(4) . ?
C00I H00I 0.9800 . ?
C00I C00L 1.525(4) . ?
C00I C00N 1.520(3) . ?
C00J H00J 0.9800 . ?
C00J C00K 1.526(4) . ?
C00J C00N 1.516(3) . ?
C00K H00K 0.9800 . ?
C00L H00L 0.9800 . ?
C00L C011 1.505(3) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9800 . ?
C00O C013 1.483(4) . ?
C00P C00R 1.488(4) . ?
C00P C00W 1.422(4) . ?
C00Q H00A 0.9700 . ?
C00Q H00B 0.9700 . ?
C00R C010 1.388(4) . ?
C00R C017 1.397(4) . ?
C00S C00T 1.420(4) . ?
C00S C012 1.410(4) . ?
C00T C00U 1.426(4) . ?
C00T C00V 1.413(4) . ?
C00U C00W 1.361(4) . ?
C00V H00V 0.9300 . ?
C00V C014 1.368(4) . ?
C00W H00W 0.9300 . ?
C00X C016 1.478(5) . ?
C00Y C01B 1.482(5) . ?
C00Z C01A 1.485(5) . ?
C010 H010 0.9300 . ?
C010 C015 1.389(5) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C012 C01C 1.354(5) . ?
C013 H01C 0.9600 . ?
C013 H01D 0.9600 . ?
C013 H01E 0.9600 . ?
C014 H014 0.9300 . ?
C014 C01C 1.398(5) . ?
C015 H015 0.9300 . ?
C015 C019 1.384(6) . ?
C016 H01F 0.9600 . ?
C016 H01G 0.9600 . ?
C016 H01H 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.381(5) . ?
C018 H018 0.9300 . ?
C018 C019 1.377(6) . ?
C019 H019 0.9300 . ?
C01A H01I 0.9600 . ?
C01A H01J 0.9600 . ?
C01A H01K 0.9600 . ?
C01B H01L 0.9600 . ?
C01B H01M 0.9600 . ?
C01B H01N 0.9600 . ?
C01C H01O 0.9300 . ?

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
C00K O001 C00L 110.11(17) . . ?
C00E O002 C00Q 115.8(2) . . ?
C00X O003 C00N 118.8(2) . . ?
C00Z O004 C00J 118.8(2) . . ?
C00O O005 C00I 119.08(19) . . ?
N009 N007 C00K 117.2(2) . . ?
C00M N007 N009 111.0(2) . . ?
C00M N007 C00K 130.9(2) . . ?
C00Y O008 C011 116.4(2) . . ?
N00B N009 N007 106.9(2) . . ?
C00P N00A C00S 118.5(2) . . ?
N009 N00B C00G 109.3(2) . . ?
O002 C00E C00U 112.1(2) . . ?
O006 C00E O002 124.4(2) . . ?
O006 C00E C00U 123.5(3) . . ?
N00B C00G C00M 108.1(2) . . ?
N00B C00G C00Q 120.5(2) . . ?
C00M C00G C00Q 131.3(2) . . ?
O005 C00I H00I 109.8 . . ?
O005 C00I C00L 108.1(2) . . ?
O005 C00I C00N 106.22(19) . . ?
C00L C00I H00I 109.8 . . ?
C00N C00I H00I 109.8 . . ?
C00N C00I C00L 113.0(2) . . ?
O004 C00J H00J 111.3 . . ?
O004 C00J C00K 106.7(2) . . ?
O004 C00J C00N 108.15(19) . . ?
C00K C00J H00J 111.3 . . ?
C00N C00J H00J 111.3 . . ?
C00N C00J C00K 108.07(19) . . ?
O001 C00K N007 109.37(19) . . ?
O001 C00K C00J 110.01(19) . . ?
O001 C00K H00K 108.5 . . ?
N007 C00K C00J 111.79(19) . . ?
N007 C00K H00K 108.5 . . ?
C00J C00K H00K 108.5 . . ?
O001 C00L C00I 109.04(19) . . ?
O001 C00L H00L 109.7 . . ?
O001 C00L C011 107.4(2) . . ?
C00I C00L H00L 109.7 . . ?
C011 C00L C00I 111.4(2) . . ?
C011 C00L H00L 109.7 . . ?
N007 C00M C00G 104.7(2) . . ?
N007 C00M H00M 127.6 . . ?
C00G C00M H00M 127.6 . . ?
O003 C00N C00I 107.7(2) . . ?
O003 C00N C00J 108.67(19) . . ?
O003 C00N H00N 109.6 . . ?
C00I C00N H00N 109.6 . . ?
C00J C00N C00I 111.6(2) . . ?
C00J C00N H00N 109.6 . . ?
O005 C00O C013 111.8(2) . . ?
O00D C00O O005 122.4(3) . . ?
O00D C00O C013 125.8(3) . . ?
N00A C00P C00R 116.7(2) . . ?
N00A C00P C00W 122.3(3) . . ?
C00W C00P C00R 121.0(3) . . ?
O002 C00Q C00G 111.0(2) . . ?
O002 C00Q H00A 109.4 . . ?
O002 C00Q H00B 109.4 . . ?
C00G C00Q H00A 109.4 . . ?
C00G C00Q H00B 109.4 . . ?
H00A C00Q H00B 108.0 . . ?
C010 C00R C00P 121.8(3) . . ?
C010 C00R C017 118.9(3) . . ?
C017 C00R C00P 119.3(3) . . ?
N00A C00S C00T 123.4(2) . . ?
N00A C00S C012 117.4(3) . . ?
C012 C00S C00T 119.2(3) . . ?
C00S C00T C00U 116.2(2) . . ?
C00V C00T C00S 118.5(2) . . ?
C00V C00T C00U 125.3(2) . . ?
C00T C00U C00E 123.3(2) . . ?
C00W C00U C00E 116.9(2) . . ?
C00W C00U C00T 119.8(2) . . ?
C00T C00V H00V 119.8 . . ?
C014 C00V C00T 120.3(3) . . ?
C014 C00V H00V 119.8 . . ?
C00P C00W H00W 120.1 . . ?
C00U C00W C00P 119.8(2) . . ?
C00U C00W H00W 120.1 . . ?
O003 C00X C016 111.4(3) . . ?
O00H C00X O003 122.3(3) . . ?
O00H C00X C016 126.2(3) . . ?
O008 C00Y C01B 111.5(3) . . ?
O00F C00Y O008 122.5(3) . . ?
O00F C00Y C01B 126.0(3) . . ?
O004 C00Z C01A 110.4(3) . . ?
O00C C00Z O004 122.8(3) . . ?
O00C C00Z C01A 126.8(3) . . ?
C00R C010 H010 119.7 . . ?
C00R C010 C015 120.6(3) . . ?
C015 C010 H010 119.7 . . ?
O008 C011 C00L 106.6(2) . . ?
O008 C011 H01A 110.4 . . ?
O008 C011 H01B 110.4 . . ?
C00L C011 H01A 110.4 . . ?
C00L C011 H01B 110.4 . . ?
H01A C011 H01B 108.6 . . ?
C00S C012 H012 119.7 . . ?
C01C C012 C00S 120.7(3) . . ?
C01C C012 H012 119.7 . . ?
C00O C013 H01C 109.5 . . ?
C00O C013 H01D 109.5 . . ?
C00O C013 H01E 109.5 . . ?
H01C C013 H01D 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00V C014 H014 119.7 . . ?
C00V C014 C01C 120.7(3) . . ?
C01C C014 H014 119.7 . . ?
C010 C015 H015 120.1 . . ?
C019 C015 C010 119.9(4) . . ?
C019 C015 H015 120.1 . . ?
C00X C016 H01F 109.5 . . ?
C00X C016 H01G 109.5 . . ?
C00X C016 H01H 109.5 . . ?
H01F C016 H01G 109.5 . . ?
H01F C016 H01H 109.5 . . ?
H01G C016 H01H 109.5 . . ?
C00R C017 H017 120.0 . . ?
C018 C017 C00R 120.1(4) . . ?
C018 C017 H017 120.0 . . ?
C017 C018 H018 119.6 . . ?
C019 C018 C017 120.7(4) . . ?
C019 C018 H018 119.6 . . ?
C015 C019 H019 120.1 . . ?
C018 C019 C015 119.8(3) . . ?
C018 C019 H019 120.1 . . ?
C00Z C01A H01I 109.5 . . ?
C00Z C01A H01J 109.5 . . ?
C00Z C01A H01K 109.5 . . ?
H01I C01A H01J 109.5 . . ?
H01I C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C00Y C01B H01L 109.5 . . ?
C00Y C01B H01M 109.5 . . ?
C00Y C01B H01N 109.5 . . ?
H01L C01B H01M 109.5 . . ?
H01L C01B H01N 109.5 . . ?
H01M C01B H01N 109.5 . . ?
C012 C01C C014 120.6(3) . . ?
C012 C01C H01O 119.7 . . ?
C014 C01C H01O 119.7 . . ?

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
O001 C00L C011 O008 64.9(3) . . . . ?
O002 C00E C00U C00T 45.4(3) . . . . ?
O002 C00E C00U C00W -133.9(3) . . . . ?
O004 C00J C00K O001 177.72(18) . . . . ?
O004 C00J C00K N007 -60.6(2) . . . . ?
O004 C00J C00N O003 76.5(2) . . . . ?
O004 C00J C00N C00I -164.9(2) . . . . ?
O005 C00I C00L O001 -168.80(19) . . . . ?
O005 C00I C00L C011 72.9(3) . . . . ?
O005 C00I C00N O003 -75.6(2) . . . . ?
O005 C00I C00N C00J 165.3(2) . . . . ?
O006 C00E C00U C00T -136.4(3) . . . . ?
O006 C00E C00U C00W 44.3(4) . . . . ?
N007 N009 N00B C00G 0.3(3) . . . . ?
N009 N007 C00K O001 -124.2(2) . . . . ?
N009 N007 C00K C00J 113.7(2) . . . . ?
N009 N007 C00M C00G 0.5(3) . . . . ?
N009 N00B C00G C00M 0.0(3) . . . . ?
N009 N00B C00G C00Q 177.0(2) . . . . ?
N00A C00P C00R C010 149.2(3) . . . . ?
N00A C00P C00R C017 -30.5(4) . . . . ?
N00A C00P C00W C00U 2.6(4) . . . . ?
N00A C00S C00T C00U 1.8(4) . . . . ?
N00A C00S C00T C00V -179.2(3) . . . . ?
N00A C00S C012 C01C 179.1(3) . . . . ?
N00B C00G C00M N007 -0.3(3) . . . . ?
N00B C00G C00Q O002 -101.9(3) . . . . ?
C00E O002 C00Q C00G -84.9(3) . . . . ?
C00E C00U C00W C00P 177.2(2) . . . . ?
C00I O005 C00O O00D 8.0(4) . . . . ?
C00I O005 C00O C013 -173.1(2) . . . . ?
C00I C00L C011 O008 -175.7(2) . . . . ?
C00J O004 C00Z O00C 16.5(4) . . . . ?
C00J O004 C00Z C01A -163.4(3) . . . . ?
C00K O001 C00L C00I 62.9(3) . . . . ?
C00K O001 C00L C011 -176.3(2) . . . . ?
C00K N007 N009 N00B -170.9(2) . . . . ?
C00K N007 C00M C00G 169.2(2) . . . . ?
C00K C00J C00N O003 -168.34(19) . . . . ?
C00K C00J C00N C00I -49.7(3) . . . . ?
C00L O001 C00K N007 167.14(19) . . . . ?
C00L O001 C00K C00J -69.7(2) . . . . ?
C00L C00I C00N O003 166.03(19) . . . . ?
C00L C00I C00N C00J 46.8(3) . . . . ?
C00M N007 N009 N00B -0.5(3) . . . . ?
C00M N007 C00K O001 67.6(3) . . . . ?
C00M N007 C00K C00J -54.5(3) . . . . ?
C00M C00G C00Q O002 74.2(4) . . . . ?
C00N O003 C00X O00H 7.4(4) . . . . ?
C00N O003 C00X C016 -172.5(3) . . . . ?
C00N C00I C00L O001 -51.5(3) . . . . ?
C00N C00I C00L C011 -169.8(2) . . . . ?
C00N C00J C00K O001 61.6(2) . . . . ?
C00N C00J C00K N007 -176.7(2) . . . . ?
C00O O005 C00I C00L -125.5(2) . . . . ?
C00O O005 C00I C00N 112.9(2) . . . . ?
C00P N00A C00S C00T -1.5(4) . . . . ?
C00P N00A C00S C012 179.7(3) . . . . ?
C00P C00R C010 C015 -178.4(3) . . . . ?
C00P C00R C017 C018 179.0(3) . . . . ?
C00Q O002 C00E O006 4.8(4) . . . . ?
C00Q O002 C00E C00U -177.0(2) . . . . ?
C00Q C00G C00M N007 -176.8(2) . . . . ?
C00R C00P C00W C00U -174.9(3) . . . . ?
C00R C010 C015 C019 -1.1(5) . . . . ?
C00R C017 C018 C019 -0.1(5) . . . . ?
C00S N00A C00P C00R 176.9(2) . . . . ?
C00S N00A C00P C00W -0.7(4) . . . . ?
C00S C00T C00U C00E -179.2(2) . . . . ?
C00S C00T C00U C00W 0.1(4) . . . . ?
C00S C00T C00V C014 0.7(5) . . . . ?
C00S C012 C01C C014 -0.3(6) . . . . ?
C00T C00S C012 C01C 0.3(5) . . . . ?
C00T C00U C00W C00P -2.2(4) . . . . ?
C00T C00V C014 C01C -0.7(6) . . . . ?
C00U C00T C00V C014 179.6(3) . . . . ?
C00V C00T C00U C00E 1.9(4) . . . . ?
C00V C00T C00U C00W -178.8(3) . . . . ?
C00V C014 C01C C012 0.5(6) . . . . ?
C00W C00P C00R C010 -33.2(4) . . . . ?
C00W C00P C00R C017 147.1(3) . . . . ?
C00X O003 C00N C00I 109.0(2) . . . . ?
C00X O003 C00N C00J -130.0(2) . . . . ?
C00Y O008 C011 C00L 168.0(3) . . . . ?
C00Z O004 C00J C00K 102.8(3) . . . . ?
C00Z O004 C00J C00N -141.1(2) . . . . ?
C010 C00R C017 C018 -0.7(4) . . . . ?
C010 C015 C019 C018 0.3(5) . . . . ?
C011 O008 C00Y O00F 0.4(5) . . . . ?
C011 O008 C00Y C01B 178.8(3) . . . . ?
C012 C00S C00T C00U -179.5(3) . . . . ?
C012 C00S C00T C00V -0.5(4) . . . . ?
C017 C00R C010 C015 1.3(4) . . . . ?
C017 C018 C019 C015 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.192
_oxdiff_exptl_absorpt_empirical_full_min 0.870
####################################################################### 
# 
# 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_rk-5-17_auto
_database_code_depnum_ccdc_archive 'CCDC 2445773'
loop_
_audit_author_name
_audit_author_address
'Ravendra Kumar'
;Banaras Hindu University Varanasi, Uttar Pradesh, India 
India
;
_audit_update_record             
;
2025-04-22 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_audit_creation_date             2025-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.333(C34 H34 N4 O11)'
_chemical_formula_sum            'C11.33 H11.33 N1.33 O3.67'
_chemical_formula_weight         224.88
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.8582(3)
_cell_length_b                   12.1432(5)
_cell_length_c                   12.2488(4)
_cell_angle_alpha                81.207(3)
_cell_angle_beta                 80.608(3)
_cell_angle_gamma                86.419(4)
_cell_volume                     848.93(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    298
_cell_measurement_theta_max      71.5990
_cell_measurement_theta_min      3.6660
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish gray'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    gray
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8284
_diffrn_reflns_point_group_measured_fraction_full 0.607
_diffrn_reflns_point_group_measured_fraction_max 0.599
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.099
_diffrn_reflns_theta_min         3.686
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -28.00   0.50    1.00    --  -40.83 155.00 -86.00   68
  2  ω    -74.00 -48.00   0.50    1.00    --  -40.83 120.00 117.00   52
  3  ω    -40.00 -14.00   0.50    1.00    --  -40.83 120.00 117.00   52
  4  ω    -77.00 -52.00   0.50    1.00    --  -40.83-155.00-123.00   50
  5  ω     78.00 103.00   0.50    1.00    --   40.83-155.00-123.00   50
  6  ω     40.00  65.00   0.50    1.00    --   40.83-120.00  33.00   50
  7  ω   -124.00 -98.00   0.50    4.00    --  -82.50-155.00-123.00   52
  8  ω    -67.00 -42.00   0.50    4.00    --  -82.50 155.00 -86.00   50
  9  ω   -122.00 -96.00   0.50    4.00    --  -82.50-120.00  33.00   52
 10  ω     94.00 119.00   0.50    4.00    --  104.00 155.00 -86.00   50
 11  ω    133.00 158.00   0.50    4.00    --  104.00 120.00 117.00   50
 12  ω     91.00 132.00   0.50    4.00    --  104.00-155.00-123.00   82
 13  ω     64.00  89.00   0.50    4.00    --  104.00-120.00  33.00   50
 14  ω    -23.00  35.00   0.50    1.00    --  -40.83  11.00-150.00  116
 15  ω    -60.00 -29.00   0.50    1.00    --  -40.83 -32.00  30.00   62
 16  ω   -109.00 -74.00   0.50    1.00    --  -40.83 -32.00  30.00   70
 17  ω    -94.00 -29.00   0.50    1.00    --  -40.83 138.00-120.00  130
 18  ω    -17.00  31.00   0.50    1.00    --  -40.83  21.00 -30.00   96
 19  ω    -29.00  22.00   0.50    1.00    --  -40.83  32.00-120.00  102
 20  ω     63.00 108.00   0.50    1.00    --   40.83  43.00  90.00   90
 21  ω     26.00  57.00   0.50    1.00    --   40.83  21.00  30.00   62
 22  ω     -3.00  22.00   0.50    1.00    --   40.83 -11.00 120.00   50
 23  ω     87.00 112.00   0.50    1.00    --   40.83  21.00  30.00   50
 24  ω     38.00  77.00   0.50    1.00    --   40.83-104.00  30.00   78
 25  ω    -28.00  21.00   0.50    1.00    --   40.83 -21.00-150.00   98
 26  ω     24.00  52.00   0.50    1.00    --   40.83  43.00  90.00   56
 27  ω    -47.00 -15.00   0.50    4.00    --  -82.50  42.00-180.00   64
 28  ω    -60.00 -14.00   0.50    4.00    --  -82.50  59.00 -30.00   92
 29  ω   -148.00-102.00   0.50    4.00    --  -82.50-111.00  90.00   92
 30  ω   -128.00 -90.00   0.50    4.00    --  -82.50 -68.00  90.00   76
 31  ω   -137.00 -80.00   0.50    4.00    --  -82.50 -87.00 150.00  114
 32  ω    -70.00 -45.00   0.50    4.00    --  -82.50 120.00 117.00   50
 33  ω    -43.00 -16.00   0.50    4.00    --  -82.50  50.00 120.00   54
 34  ω     36.00  61.00   0.50    4.00    --  104.00 -59.00  90.00   50
 35  ω     37.00  68.00   0.50    4.00    --  104.00 -59.00  60.00   62
 36  ω    104.00 164.00   0.50    4.00    --  104.00  93.00 150.00  120
 37  ω     56.00  81.00   0.50    4.00    --  104.00 -68.00  90.00   50
 38  ω     85.00 133.00   0.50    4.00    --  104.00 -87.00  30.00   96
 39  ω     67.00  93.00   0.50    4.00    --  104.00-133.00 120.00   52
 40  ω     42.00  69.00   0.50    4.00    --  104.00-108.00  -1.57   54
 41  ω     40.00  66.00   0.50    4.00    --  104.00-133.00-120.00   52
 42  ω     79.00 117.00   0.50    4.00    --  104.00-133.00-120.00   76
 43  ω     80.00 116.00   0.50    4.00    --  104.00  68.00  30.00   72
 44  ω     36.00  68.00   0.50    4.00    --  104.00 -59.00-150.00   64
 45  ω     93.00 118.00   0.50    4.00    --  104.00-133.00 -90.00   50
 46  ω     50.00  75.00   0.50    4.00    --  104.00-133.00 -90.00   50
 47  ω     38.00  66.00   0.50    4.00    --  104.00-133.00 120.00   56
 48  ω     80.00 105.00   0.50    4.00    --  104.00 -77.00-150.00   50
 49  ω     96.00 173.00   0.50    4.00    --  104.00  25.00 120.00  154
 50  ω     89.00 118.00   0.50    4.00    --  104.00  42.00-180.00   58
 51  ω     95.00 169.00   0.50    4.00    --  104.00  33.00 150.00  148
 52  ω     57.00  82.00   0.50    4.00    --  104.00-111.00  30.00   50
 53  ω    102.00 170.00   0.50    4.00    --  104.00 111.00-180.00  136
 54  ω    114.00 140.00   0.50    4.00    --  104.00 178.00   0.00   52
 55  ω     49.00  74.00   0.50    4.00    --  104.00 -77.00-150.00   50
 56  ω     43.00 114.00   0.50    4.00    --  104.00-133.00   0.00  142
 57  ω    125.00 151.00   0.50    4.00    --  104.00  42.00-180.00   52
 58  ω     37.00  66.00   0.50    4.00    --  104.00 -59.00 120.00   58
 59  ω     37.00  99.00   0.50    4.00    --  104.00 -77.00-180.00  124
 60  ω     93.00 171.00   0.50    4.00    --  104.00  50.00-120.00  156
 61  ω     70.00  96.00   0.50    4.00    --  104.00 178.00   0.00   52
 62  ω     38.00 117.00   0.50    4.00    --  104.00-133.00  30.00  158
 63  ω     39.00  65.00   0.50    4.00    --  104.00 -68.00 -90.00   52
 64  ω     36.00  61.00   0.50    4.00    --  104.00 -59.00-120.00   50
 65  ω     73.00 114.00   0.50    4.00    --  104.00-133.00  90.00   82
 66  ω    126.00 151.00   0.50    4.00    --  104.00  68.00  30.00   50
 67  ω    117.00 142.00   0.50    4.00    --  104.00 111.00  60.00   50
 68  ω     93.00 134.00   0.50    4.00    --  104.00  50.00 -90.00   82
 69  ω     84.00 109.00   0.50    4.00    --  104.00-108.00  -1.57   50
 70  ω     62.00  89.00   0.50    4.00    --  104.00-133.00 150.00   54
 71  ω     77.00 147.00   0.50    4.00    --  104.00  77.00-180.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1622998000
_diffrn_orient_matrix_UB_12      -0.0326656000
_diffrn_orient_matrix_UB_13      -0.0758767000
_diffrn_orient_matrix_UB_21      0.0287155000
_diffrn_orient_matrix_UB_22      -0.1233788000
_diffrn_orient_matrix_UB_23      0.0503661000
_diffrn_orient_matrix_UB_31      -0.2097336000
_diffrn_orient_matrix_UB_32      0.0146736000
_diffrn_orient_matrix_UB_33      0.0911365000
_diffrn_oxdiff_ac3_digest_hkl    41c3440cca6339d4738a4d71ff69cf286225e8
_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              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.207
_reflns_Friedel_fraction_full    0.215
_reflns_Friedel_fraction_max     0.206
_reflns_number_gt                2787
_reflns_number_total             4008
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(6)
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      1.184
_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)+(0.1891P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C27(H27), C21(H21), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C30(H30A,H30B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C20(H20), C4(H4), C9(H9), C11(H11), C8(H8), C14(H14), C6(H6),
 C15(H15), C7(H7)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C32(H32A,H32B,
 H32C), C16(H16A,H16B,H16C)
;
_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
O6 O 0.4426(11) 0.4729(5) 0.2109(5) 0.0638(15) Uani 1 1 d . . . . .
O1 O 0.6131(11) 0.7134(5) 0.3785(5) 0.0635(15) Uani 1 1 d . . . . .
O8 O 0.8301(12) 0.4332(5) 0.3402(5) 0.0680(16) Uani 1 1 d . . . . .
O10 O 0.8513(11) 0.3850(5) 0.7967(5) 0.0695(16) Uani 1 1 d . . . . .
O4 O 0.4534(11) 0.7036(5) 0.1051(5) 0.0653(16) Uani 1 1 d . . . . .
O2 O 0.5409(15) 0.9409(6) 0.3083(7) 0.088(2) Uani 1 1 d . . . . .
O11 O 0.4723(13) 0.4270(6) 0.8015(6) 0.0783(18) Uani 1 1 d . . . . .
N4 N 0.8508(11) 0.5956(6) 0.4825(6) 0.0563(15) Uani 1 1 d . . . . .
N1 N 0.5284(15) 0.0057(7) 0.8607(7) 0.071(2) Uani 1 1 d . . . . .
O9 O 0.6693(19) 0.3356(7) 0.4983(8) 0.103(3) Uani 1 1 d . . . . .
O7 O 0.6568(18) 0.4554(9) 0.0457(7) 0.105(3) Uani 1 1 d . . . . .
O5 O 0.0728(14) 0.6933(10) 0.1242(7) 0.106(3) Uani 1 1 d . . . . .
N3 N 1.0810(13) 0.5918(8) 0.4827(6) 0.069(2) Uani 1 1 d . . . . .
N2 N 1.1155(15) 0.5631(7) 0.5851(7) 0.073(2) Uani 1 1 d . . . . .
C17 C 0.6275(16) 0.3583(8) 0.8119(6) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.6574(14) 0.5221(7) 0.3465(6) 0.0543(17) Uani 1 1 d . . . . .
H22 H 0.522201 0.499595 0.402186 0.065 Uiso 1 1 calc R U . . .
C24 C 0.4922(17) 0.4336(8) 0.1116(6) 0.066(2) Uani 1 1 d . . . . .
C23 C 0.5907(14) 0.5562(7) 0.2314(6) 0.0543(18) Uani 1 1 d . . . . .
H23 H 0.730156 0.561139 0.174775 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4220(17) 0.0768(9) 0.7914(7) 0.067(2) Uani 1 1 d . . . . .
C19 C 0.9076(15) 0.5443(7) 0.6512(7) 0.0557(18) Uani 1 1 d . . . . .
C28 C 0.2498(17) 0.7089(9) 0.0656(7) 0.066(2) Uani 1 1 d . . . . .
O3 O 0.268(2) 1.0675(8) 0.2668(11) 0.124(4) Uani 1 1 d . . . . .
C18 C 0.8929(17) 0.5027(8) 0.7744(7) 0.064(2) Uani 1 1 d . . . . .
H18A H 1.036509 0.516222 0.799055 0.076 Uiso 1 1 calc R U . . .
H18B H 0.768351 0.543021 0.815923 0.076 Uiso 1 1 calc R U . . .
C27 C 0.5681(15) 0.7570(8) 0.2685(7) 0.0591(19) Uani 1 1 d . . . . .
H27 H 0.714224 0.776886 0.219950 0.071 Uiso 1 1 calc R U . . .
C21 C 0.7709(14) 0.6202(7) 0.3761(6) 0.0544(18) Uani 1 1 d . . . . .
H21 H 0.904052 0.640089 0.318250 0.065 Uiso 1 1 calc R U . . .
C26 C 0.4545(14) 0.6655(7) 0.2225(6) 0.0554(18) Uani 1 1 d . . . . .
H26 H 0.295723 0.655257 0.261532 0.066 Uiso 1 1 calc R U . . .
C2 C 0.7149(16) 0.1623(8) 0.9124(7) 0.064(2) Uani 1 1 d . . . . .
C10 C 0.2805(17) 0.0283(8) 0.7216(7) 0.065(2) Uani 1 1 d . . . . .
C12 C -0.039(2) 0.0361(10) 0.6194(9) 0.078(3) Uani 1 1 d . . . . .
H12 H -0.166563 0.075675 0.594523 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7389(14) 0.5654(7) 0.5853(7) 0.0561(17) Uani 1 1 d . . . . .
H20 H 0.579970 0.559788 0.607435 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5961(16) 0.2371(8) 0.8357(7) 0.0614(19) Uani 1 1 d . . . . .
C4 C 0.4509(16) 0.1932(8) 0.7781(7) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.370008 0.240596 0.729372 0.076 Uiso 1 1 calc R U . . .
C1 C 0.6704(18) 0.0477(8) 0.9227(8) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.827(2) 0.3491(9) 0.4282(8) 0.076(3) Uani 1 1 d . . . . .
C9 C 0.8662(19) 0.1955(9) 0.9779(8) 0.075(3) Uani 1 1 d . . . . .
H9 H 0.895545 0.270673 0.972896 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0907(18) 0.0837(10) 0.6823(9) 0.075(2) Uani 1 1 d . . . . .
H11 H 0.049491 0.155172 0.698834 0.090 Uiso 1 1 calc R U . . .
C13 C 0.0178(19) -0.0709(10) 0.5924(9) 0.078(3) Uani 1 1 d . . . . .
C8 C 0.972(3) 0.1173(10) 1.0499(11) 0.092(4) Uani 1 1 d . . . . .
H8 H 1.074047 0.140061 1.092147 0.110 Uiso 1 1 calc R U . . .
C14 C 0.208(2) -0.1244(10) 0.6307(10) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.251968 -0.194860 0.611772 0.100 Uiso 1 1 calc R U . . .
C6 C 0.781(2) -0.0304(10) 0.9961(10) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.755112 -0.106015 1.001552 0.099 Uiso 1 1 calc R U . . .
C30 C 0.415(2) 0.8576(8) 0.2757(9) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.366917 0.884147 0.203734 0.087 Uiso 1 1 calc R U . . .
H30B H 0.277292 0.840656 0.330326 0.087 Uiso 1 1 calc R U . . .
C15 C 0.338(2) -0.0788(9) 0.6963(9) 0.079(3) Uani 1 1 d . . . . .
H15 H 0.462379 -0.119350 0.723065 0.095 Uiso 1 1 calc R U . . .
C34 C 1.053(3) 0.2857(12) 0.4174(12) 0.104(4) Uani 1 1 d . . . . .
H34A H 1.066400 0.244643 0.355507 0.156 Uiso 1 1 calc R U . . .
H34B H 1.062253 0.234920 0.484915 0.156 Uiso 1 1 calc R U . . .
H34C H 1.176659 0.336734 0.404862 0.156 Uiso 1 1 calc R U . . .
C31 C 0.448(3) 1.0454(10) 0.3001(12) 0.100(4) Uani 1 1 d . . . . .
C29 C 0.289(3) 0.7331(13) -0.0600(9) 0.097(4) Uani 1 1 d . . . . .
H29A H 0.304747 0.811725 -0.083164 0.146 Uiso 1 1 calc R U . . .
H29B H 0.158780 0.709148 -0.087913 0.146 Uiso 1 1 calc R U . . .
H29C H 0.426848 0.693718 -0.089194 0.146 Uiso 1 1 calc R U . . .
C25 C 0.305(3) 0.3607(11) 0.0978(10) 0.093(3) Uani 1 1 d . . . . .
H25A H 0.360270 0.284263 0.105374 0.139 Uiso 1 1 calc R U . . .
H25B H 0.261088 0.381963 0.025011 0.139 Uiso 1 1 calc R U . . .
H25C H 0.172632 0.369118 0.154025 0.139 Uiso 1 1 calc R U . . .
C32 C 0.595(3) 1.1224(13) 0.336(2) 0.131(7) Uani 1 1 d . . . . .
H32A H 0.526379 1.140601 0.407924 0.196 Uiso 1 1 calc R U . . .
H32B H 0.610049 1.189218 0.282633 0.196 Uiso 1 1 calc R U . . .
H32C H 0.745703 1.087482 0.340749 0.196 Uiso 1 1 calc R U . . .
C7 C 0.927(3) 0.0048(11) 1.0595(11) 0.094(4) Uani 1 1 d . . . . .
H7 H 0.996126 -0.046967 1.109436 0.112 Uiso 1 1 calc R U . . .
C16 C -0.121(3) -0.1200(14) 0.5209(13) 0.105(4) Uani 1 1 d . . . . .
H16A H -0.265724 -0.078926 0.518913 0.158 Uiso 1 1 calc R U . . .
H16B H -0.148901 -0.196488 0.551364 0.158 Uiso 1 1 calc R U . . .
H16C H -0.036406 -0.116281 0.446365 0.158 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
O6 C24 1.355(9) . ?
O6 C23 1.448(10) . ?
O1 C27 1.431(9) . ?
O1 C21 1.416(10) . ?
O8 C22 1.435(10) . ?
O8 C33 1.365(12) . ?
O10 C17 1.347(12) . ?
O10 C18 1.441(11) . ?
O4 C28 1.352(11) . ?
O4 C26 1.443(9) . ?
O2 C30 1.429(12) . ?
O2 C31 1.346(13) . ?
O11 C17 1.204(12) . ?
N4 N3 1.347(10) . ?
N4 C21 1.439(10) . ?
N4 C20 1.330(11) . ?
N1 C5 1.317(13) . ?
N1 C1 1.381(12) . ?
O9 C33 1.155(14) . ?
O7 C24 1.168(12) . ?
O5 C28 1.169(13) . ?
N3 N2 1.295(11) . ?
N2 C19 1.359(12) . ?
C17 C3 1.473(14) . ?
C22 H22 0.9800 . ?
C22 C23 1.515(10) . ?
C22 C21 1.518(12) . ?
C24 C25 1.500(15) . ?
C23 H23 0.9800 . ?
C23 C26 1.504(12) . ?
C5 C10 1.488(13) . ?
C5 C4 1.415(14) . ?
C19 C18 1.507(11) . ?
C19 C20 1.364(12) . ?
C28 C29 1.504(13) . ?
O3 C31 1.193(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C27 H27 0.9800 . ?
C27 C26 1.549(12) . ?
C27 C30 1.476(13) . ?
C21 H21 0.9800 . ?
C26 H26 0.9800 . ?
C2 C3 1.436(12) . ?
C2 C1 1.416(14) . ?
C2 C9 1.403(13) . ?
C10 C11 1.379(15) . ?
C10 C15 1.391(15) . ?
C12 H12 0.9300 . ?
C12 C11 1.374(14) . ?
C12 C13 1.397(17) . ?
C20 H20 0.9300 . ?
C3 C4 1.369(13) . ?
C4 H4 0.9300 . ?
C1 C6 1.407(14) . ?
C33 C34 1.488(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(15) . ?
C11 H11 0.9300 . ?
C13 C14 1.367(17) . ?
C13 C16 1.495(15) . ?
C8 H8 0.9300 . ?
C8 C7 1.392(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(16) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(16) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C15 H15 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C31 C32 1.47(2) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C7 H7 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C24 O6 C23 117.6(6) . . ?
C21 O1 C27 111.0(6) . . ?
C33 O8 C22 118.9(8) . . ?
C17 O10 C18 115.5(7) . . ?
C28 O4 C26 118.5(7) . . ?
C31 O2 C30 117.2(9) . . ?
N3 N4 C21 117.7(6) . . ?
C20 N4 N3 110.4(7) . . ?
C20 N4 C21 131.6(7) . . ?
C5 N1 C1 118.1(8) . . ?
N2 N3 N4 107.7(7) . . ?
N3 N2 C19 108.6(7) . . ?
O10 C17 C3 112.9(8) . . ?
O11 C17 O10 122.7(9) . . ?
O11 C17 C3 124.3(9) . . ?
O8 C22 H22 111.3 . . ?
O8 C22 C23 108.2(6) . . ?
O8 C22 C21 106.9(7) . . ?
C23 C22 H22 111.3 . . ?
C23 C22 C21 107.7(6) . . ?
C21 C22 H22 111.3 . . ?
O6 C24 C25 110.5(8) . . ?
O7 C24 O6 124.4(9) . . ?
O7 C24 C25 125.1(8) . . ?
O6 C23 C22 108.4(6) . . ?
O6 C23 H23 109.8 . . ?
O6 C23 C26 106.9(7) . . ?
C22 C23 H23 109.8 . . ?
C26 C23 C22 112.1(7) . . ?
C26 C23 H23 109.8 . . ?
N1 C5 C10 116.6(9) . . ?
N1 C5 C4 122.3(9) . . ?
C4 C5 C10 121.0(8) . . ?
N2 C19 C18 121.0(7) . . ?
N2 C19 C20 108.1(7) . . ?
C20 C19 C18 130.8(8) . . ?
O4 C28 C29 110.6(9) . . ?
O5 C28 O4 122.5(8) . . ?
O5 C28 C29 126.8(10) . . ?
O10 C18 C19 110.3(6) . . ?
O10 C18 H18A 109.6 . . ?
O10 C18 H18B 109.6 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O1 C27 H27 109.5 . . ?
O1 C27 C26 108.3(7) . . ?
O1 C27 C30 108.4(7) . . ?
C26 C27 H27 109.5 . . ?
C30 C27 H27 109.5 . . ?
C30 C27 C26 111.7(7) . . ?
O1 C21 N4 108.7(6) . . ?
O1 C21 C22 110.1(6) . . ?
O1 C21 H21 108.4 . . ?
N4 C21 C22 112.6(6) . . ?
N4 C21 H21 108.4 . . ?
C22 C21 H21 108.4 . . ?
O4 C26 C23 107.1(6) . . ?
O4 C26 C27 106.8(6) . . ?
O4 C26 H26 110.1 . . ?
C23 C26 C27 112.5(7) . . ?
C23 C26 H26 110.1 . . ?
C27 C26 H26 110.1 . . ?
C1 C2 C3 116.7(8) . . ?
C9 C2 C3 124.6(9) . . ?
C9 C2 C1 118.7(8) . . ?
C11 C10 C5 123.0(9) . . ?
C11 C10 C15 118.0(9) . . ?
C15 C10 C5 118.9(9) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(11) . . ?
C13 C12 H12 119.6 . . ?
N4 C20 C19 105.1(7) . . ?
N4 C20 H20 127.5 . . ?
C19 C20 H20 127.5 . . ?
C2 C3 C17 123.9(8) . . ?
C4 C3 C17 117.6(8) . . ?
C4 C3 C2 118.4(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(8) . . ?
C3 C4 H4 119.5 . . ?
N1 C1 C2 123.5(8) . . ?
N1 C1 C6 116.6(9) . . ?
C6 C1 C2 119.8(9) . . ?
O8 C33 C34 109.0(10) . . ?
O9 C33 O8 122.4(11) . . ?
O9 C33 C34 128.6(10) . . ?
C2 C9 H9 119.7 . . ?
C8 C9 C2 120.5(10) . . ?
C8 C9 H9 119.7 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(11) . . ?
C12 C11 H11 119.1 . . ?
C12 C13 C16 120.1(11) . . ?
C14 C13 C12 116.9(10) . . ?
C14 C13 C16 122.9(12) . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.3(10) . . ?
C7 C8 H8 119.8 . . ?
C13 C14 H14 118.4 . . ?
C13 C14 C15 123.2(11) . . ?
C15 C14 H14 118.4 . . ?
C1 C6 H6 120.0 . . ?
C7 C6 C1 120.0(10) . . ?
C7 C6 H6 120.0 . . ?
O2 C30 C27 107.8(8) . . ?
O2 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C27 C30 H30A 110.1 . . ?
C27 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.3(10) . . ?
C14 C15 H15 120.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C31 C32 111.6(11) . . ?
O3 C31 O2 121.3(12) . . ?
O3 C31 C32 127.1(12) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.6(10) . . ?
C6 C7 H7 119.7 . . ?
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 . . ?

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
O6 C23 C26 O4 -76.0(7) . . . . ?
O6 C23 C26 C27 167.0(6) . . . . ?
O1 C27 C26 O4 -169.0(7) . . . . ?
O1 C27 C26 C23 -51.8(8) . . . . ?
O1 C27 C30 O2 66.3(10) . . . . ?
O8 C22 C23 O6 75.9(8) . . . . ?
O8 C22 C23 C26 -166.4(7) . . . . ?
O8 C22 C21 O1 177.2(6) . . . . ?
O8 C22 C21 N4 -61.3(8) . . . . ?
O10 C17 C3 C2 44.5(11) . . . . ?
O10 C17 C3 C4 -133.1(8) . . . . ?
O11 C17 C3 C2 -139.0(9) . . . . ?
O11 C17 C3 C4 43.4(12) . . . . ?
N4 N3 N2 C19 2.2(11) . . . . ?
N1 C5 C10 C11 152.2(10) . . . . ?
N1 C5 C10 C15 -26.4(13) . . . . ?
N1 C5 C4 C3 1.3(14) . . . . ?
N1 C1 C6 C7 179.2(11) . . . . ?
N3 N4 C21 O1 -124.7(8) . . . . ?
N3 N4 C21 C22 113.0(8) . . . . ?
N3 N4 C20 C19 1.2(10) . . . . ?
N3 N2 C19 C18 176.3(8) . . . . ?
N3 N2 C19 C20 -1.5(10) . . . . ?
N2 C19 C18 O10 -102.2(9) . . . . ?
N2 C19 C20 N4 0.2(9) . . . . ?
C17 O10 C18 C19 -86.1(9) . . . . ?
C17 C3 C4 C5 176.3(8) . . . . ?
C22 O8 C33 O9 14.2(15) . . . . ?
C22 O8 C33 C34 -164.3(9) . . . . ?
C22 C23 C26 O4 165.3(7) . . . . ?
C22 C23 C26 C27 48.3(9) . . . . ?
C24 O6 C23 C22 -132.2(8) . . . . ?
C24 O6 C23 C26 106.7(8) . . . . ?
C23 O6 C24 O7 6.7(15) . . . . ?
C23 O6 C24 C25 -172.2(9) . . . . ?
C23 C22 C21 O1 61.0(8) . . . . ?
C23 C22 C21 N4 -177.5(7) . . . . ?
C5 N1 C1 C2 -2.7(14) . . . . ?
C5 N1 C1 C6 179.8(10) . . . . ?
C5 C10 C11 C12 -178.9(9) . . . . ?
C5 C10 C15 C14 -179.6(10) . . . . ?
C28 O4 C26 C23 113.7(8) . . . . ?
C28 O4 C26 C27 -125.5(8) . . . . ?
C18 O10 C17 O11 4.1(11) . . . . ?
C18 O10 C17 C3 -179.3(7) . . . . ?
C18 C19 C20 N4 -177.3(8) . . . . ?
C27 O1 C21 N4 167.0(6) . . . . ?
C27 O1 C21 C22 -69.2(8) . . . . ?
C21 O1 C27 C26 62.2(8) . . . . ?
C21 O1 C27 C30 -176.5(7) . . . . ?
C21 N4 N3 N2 -176.8(8) . . . . ?
C21 N4 C20 C19 174.9(8) . . . . ?
C21 C22 C23 O6 -168.9(6) . . . . ?
C21 C22 C23 C26 -51.1(8) . . . . ?
C26 O4 C28 O5 6.8(15) . . . . ?
C26 O4 C28 C29 -171.3(9) . . . . ?
C26 C27 C30 O2 -174.5(7) . . . . ?
C2 C3 C4 C5 -1.4(13) . . . . ?
C2 C1 C6 C7 1.7(18) . . . . ?
C2 C9 C8 C7 -1(2) . . . . ?
C10 C5 C4 C3 -174.6(8) . . . . ?
C12 C13 C14 C15 2.0(17) . . . . ?
C20 N4 N3 N2 -2.1(11) . . . . ?
C20 N4 C21 O1 62.0(11) . . . . ?
C20 N4 C21 C22 -60.3(11) . . . . ?
C20 C19 C18 O10 75.0(12) . . . . ?
C3 C2 C1 N1 2.5(14) . . . . ?
C3 C2 C1 C6 179.9(10) . . . . ?
C3 C2 C9 C8 179.7(12) . . . . ?
C4 C5 C10 C11 -31.7(13) . . . . ?
C4 C5 C10 C15 149.7(10) . . . . ?
C1 N1 C5 C10 176.8(8) . . . . ?
C1 N1 C5 C4 0.8(14) . . . . ?
C1 C2 C3 C17 -178.0(8) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C1 C2 C9 C8 0.9(17) . . . . ?
C1 C6 C7 C8 -2(2) . . . . ?
C33 O8 C22 C23 -143.1(8) . . . . ?
C33 O8 C22 C21 101.1(9) . . . . ?
C9 C2 C3 C17 3.2(15) . . . . ?
C9 C2 C3 C4 -179.2(9) . . . . ?
C9 C2 C1 N1 -178.6(9) . . . . ?
C9 C2 C1 C6 -1.2(15) . . . . ?
C9 C8 C7 C6 1(2) . . . . ?
C11 C10 C15 C14 1.7(15) . . . . ?
C11 C12 C13 C14 -0.5(16) . . . . ?
C11 C12 C13 C16 -178.0(11) . . . . ?
C13 C12 C11 C10 -0.3(16) . . . . ?
C13 C14 C15 C10 -2.6(18) . . . . ?
C30 O2 C31 O3 0(2) . . . . ?
C30 O2 C31 C32 -179.9(14) . . . . ?
C30 C27 C26 O4 71.8(9) . . . . ?
C30 C27 C26 C23 -171.0(7) . . . . ?
C15 C10 C11 C12 -0.3(14) . . . . ?
C31 O2 C30 C27 168.2(11) . . . . ?
C16 C13 C14 C15 179.4(12) . . . . ?

_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 3.022
_oxdiff_exptl_absorpt_empirical_full_min 0.185
